LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.85074 3.85074 3.85074 Created orthogonal box = (0 0 0) to (4.71617 2.72288 128.947) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.28823 5.44577 6.66967 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 = 11.9781 ghost atom cutoff = 11.9781 binsize = 5.98904, bins = 1 1 22 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) = 4.451 | 4.451 | 4.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -22.627935 -22.627935 1969.667 -155.45565 -155.45565 6219.9122 -22.627935 0 100 -22.976768 -22.976768 21.687042 28.430578 42.188887 -5.5583388 -22.976768 0 200 -22.978876 -22.978876 -0.37272539 85.380635 -69.513339 -16.985472 -22.978876 0 300 -22.979717 -22.979717 3.329355 -1.911747 -1.4471923 13.347004 -22.979717 0 400 -22.979816 -22.979816 -1.6446145 -2.1820927 -1.4167991 -1.3349516 -22.979816 0 500 -22.979821 -22.979821 0.19911435 -0.016850793 -1.1157391 1.7299329 -22.979821 0 600 -23.019948 -23.019948 -42.830938 -62.695679 -78.711684 12.914548 -23.019948 0 700 -23.04159 -23.04159 -22.929497 88.44876 -113.08436 -44.152894 -23.04159 0 800 -23.055939 -23.055939 -81.953006 -92.148926 -103.00522 -50.704876 -23.055939 0 900 -23.058301 -23.058301 -24.435032 -75.793211 6.7805242 -4.29241 -23.058301 0 1000 -23.060986 -23.060986 4.0935336 3.9165434 3.9129101 4.4511474 -23.060986 0 1100 -23.061884 -23.061884 0.99893843 0.86535758 5.6348681 -3.5034104 -23.061884 0 1200 -23.062291 -23.062291 -22.593279 -13.436292 -30.720911 -23.622633 -23.062291 0 1300 -23.063439 -23.063439 -2.0155646 -2.8612814 -2.0186922 -1.1667201 -23.063439 0 1400 -23.063449 -23.063449 0.17696015 0.040839775 0.041270109 0.44877057 -23.063449 0 1500 -23.06345 -23.06345 -0.60795346 -1.093241 -1.4118848 0.68126539 -23.06345 0 1600 -23.063453 -23.063453 -0.21924034 0.098936777 -0.95480195 0.19814416 -23.063453 0 1700 -23.063453 -23.063453 -0.3298214 -0.28821037 -0.50876732 -0.19248652 -23.063453 0 1800 -23.063453 -23.063453 -0.092759169 0.26666538 -0.06326523 -0.48167766 -23.063453 0 1900 -23.063453 -23.063453 0.048726854 0.085700603 0.057953039 0.0025269199 -23.063453 0 2000 -23.063454 -23.063454 0.016429433 -0.013960506 0.026936462 0.036312344 -23.063454 0 2100 -23.063454 -23.063454 -0.0013597366 0.012311707 0.0038204247 -0.020211341 -23.063454 0 2106 -23.063454 -23.063454 -0.0023101725 -0.0026450636 -0.0017406123 -0.0025448417 -23.063454 0 Loop time of 3.78773 on 1 procs for 2106 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 = -22.6279347177 -23.0634535477 -23.0634535477 Force two-norm initial, final = 7.05146 5.29009e-06 Force max component initial, final = 6.42842 2.74024e-06 Final line search alpha, max atom move = 1 2.74024e-06 Iterations, force evaluations = 2106 4207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6355 | 2.6355 | 2.6355 | 0.0 | 69.58 Neigh | 0.67584 | 0.67584 | 0.67584 | 0.0 | 17.84 Comm | 0.15353 | 0.15353 | 0.15353 | 0.0 | 4.05 Output | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3223 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7874 ave 7874 max 7874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 646 Dangerous builds = 385 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 : 2106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2106 -22.625371 -22.625371 1959.6149 408.72801 -703.21101 6173.3276 -22.625371 0 2200 -22.969843 -22.969843 -99.134655 35.835219 -148.4742 -184.76499 -22.969843 0 2300 -22.97172 -22.97172 -4.5422926 -8.9434289 -8.8047191 4.1212702 -22.97172 0 2400 -22.980042 -22.980042 568.6614 670.02474 357.83864 678.12081 -22.980042 0 2500 -23.043489 -23.043489 28.418267 -85.027361 75.671097 94.611064 -23.043489 0 2600 -23.056766 -23.056766 59.24569 -43.418344 49.132133 172.02328 -23.056766 0 2700 -23.062438 -23.062438 -66.016876 12.775694 -211.05829 0.23196464 -23.062438 0 2800 -23.064488 -23.064488 -29.555969 7.6852162 -56.385962 -39.967161 -23.064488 0 2900 -23.066276 -23.066276 -4.4801212 -4.9898402 -3.4125182 -5.0380053 -23.066276 0 3000 -23.06777 -23.06777 -46.868984 -58.983821 6.2046869 -87.827817 -23.06777 0 3100 -23.068631 -23.068631 0.869827 1.6045436 1.6680574 -0.66311995 -23.068631 0 3200 -23.068646 -23.068646 -0.9499041 -1.3678111 -1.7255981 0.24369697 -23.068646 0 3300 -23.06866 -23.06866 0.16493757 -0.77499128 0.35112325 0.91868073 -23.06866 0 3400 -23.06866 -23.06866 0.9920224 1.0646956 0.34331025 1.5680613 -23.06866 0 3500 -23.068661 -23.068661 0.11396678 0.24627445 0.21233088 -0.11670497 -23.068661 0 3600 -23.068663 -23.068663 -0.014966636 -0.024502096 -0.046699106 0.026301294 -23.068663 0 3700 -23.068663 -23.068663 0.00085922866 -0.0028239355 -0.0065315455 0.011933167 -23.068663 0 3800 -23.068663 -23.068663 -0.01462368 -0.012058718 -0.021479739 -0.010332583 -23.068663 0 3900 -23.068663 -23.068663 0.0028343937 0.012296043 -0.0060148145 0.0022219525 -23.068663 0 4000 -23.068663 -23.068663 0.00052870509 -0.00016345538 0.0027751382 -0.0010255676 -23.068663 0 4100 -23.068663 -23.068663 0.0016132352 -0.0018830508 0.0020653152 0.0046574413 -23.068663 0 4200 -23.068663 -23.068663 0.00037673125 0.0031511417 -0.0014083568 -0.00061259115 -23.068663 0 4300 -23.068663 -23.068663 0.00043764649 0.00028910665 0.0013776594 -0.00035382655 -23.068663 0 4400 -23.068663 -23.068663 -0.00023131177 -8.1511708e-05 -0.00081323109 0.00020080748 -23.068663 0 4500 -23.068663 -23.068663 0.00016860001 0.00037673599 5.5011476e-05 7.4052574e-05 -23.068663 0 4574 -23.068663 -23.068663 -4.9199601e-06 -2.1703584e-05 -2.2869015e-05 2.9812719e-05 -23.068663 0 Loop time of 4.24598 on 1 procs for 2468 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.6253709261 -23.0686632408 -23.0686632408 Force two-norm initial, final = 7.03829 1.0592e-07 Force max component initial, final = 6.38115 3.08165e-08 Final line search alpha, max atom move = 0.5 1.54083e-08 Iterations, force evaluations = 2468 4930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.109 | 3.109 | 3.109 | 0.0 | 73.22 Neigh | 0.60915 | 0.60915 | 0.60915 | 0.0 | 14.35 Comm | 0.16153 | 0.16153 | 0.16153 | 0.0 | 3.80 Output | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3657 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 569 Dangerous builds = 310 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4574 -23.068663 -23.068663 -4.9199518e-06 -2.1703581e-05 -2.286902e-05 2.9812745e-05 -23.068663 0 4600 -23.068663 -23.068663 -6.2137886e-06 4.6020533e-06 -2.1864794e-05 -1.3786245e-06 -23.068663 0 4700 -23.068663 -23.068663 -4.3533526e-06 1.9113031e-06 -9.3449832e-06 -5.6263778e-06 -23.068663 0 4800 -23.068663 -23.068663 -6.1825546e-08 1.3014819e-07 -2.3863798e-07 -7.6986853e-08 -23.068663 0 4900 -23.068663 -23.068663 -1.3493738e-08 6.7233885e-08 -2.2893001e-08 -8.4822098e-08 -23.068663 0 5000 -23.068663 -23.068663 3.6923931e-10 -6.5668885e-10 1.5774676e-09 1.8693921e-10 -23.068663 0 5027 -23.068663 -23.068663 2.6174536e-10 4.2534715e-10 4.4917666e-11 3.1497127e-10 -23.068663 0 Loop time of 0.639835 on 1 procs for 453 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 = -23.0686632408 -23.0686632408 -23.0686632408 Force two-norm initial, final = 8.79641e-08 5.7414e-13 Force max component initial, final = 3.08126e-08 4.39612e-13 Final line search alpha, max atom move = 1 4.39612e-13 Iterations, force evaluations = 453 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55339 | 0.55339 | 0.55339 | 0.0 | 86.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022298 | 0.022298 | 0.022298 | 0.0 | 3.48 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.07 Other | | 0.06361 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 5027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5027 -23.066105 -23.066105 12.160178 -61.634577 65.961438 32.153672 -23.066105 0 5100 -23.066161 -23.066161 -0.30913449 -1.3082688 0.14645228 0.23441305 -23.066161 0 5200 -23.066161 -23.066161 -0.020364987 -0.016826453 -0.021437348 -0.022831159 -23.066161 0 5300 -23.066161 -23.066161 -5.8424399e-05 -9.5415923e-05 -4.532559e-05 -3.4531684e-05 -23.066161 0 5361 -23.066161 -23.066161 1.4570887e-05 2.8218285e-05 1.9955235e-05 -4.46086e-06 -23.066161 0 Loop time of 0.524408 on 1 procs for 334 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 = -23.0661053651 -23.0661610085 -23.0661610085 Force two-norm initial, final = 0.0996073 3.75676e-08 Force max component initial, final = 0.0681736 2.91748e-08 Final line search alpha, max atom move = 1 2.91748e-08 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45258 | 0.45258 | 0.45258 | 0.0 | 86.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017775 | 0.017775 | 0.017775 | 0.0 | 3.39 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.07 Other | | 0.0536 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 5361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5361 -23.059794 -23.059794 30.757396 -54.379154 66.54767 80.103671 -23.059794 0 5400 -23.060021 -23.060021 -1.7511364 -8.714938 -2.1225208 5.5840496 -23.060021 0 5500 -23.060034 -23.060034 2.3859525 2.8303923 3.3186695 1.0087958 -23.060034 0 5600 -23.060036 -23.060036 -0.3982236 0.4202611 -0.56626818 -1.0486637 -23.060036 0 5700 -23.060037 -23.060037 -0.11101068 0.40945392 -0.18594377 -0.5565422 -23.060037 0 5800 -23.060037 -23.060037 -0.0040345556 -0.0044651528 -0.0064338665 -0.0012046476 -23.060037 0 5900 -23.060037 -23.060037 0.00087557938 0.0018410766 0.00047036103 0.00031530052 -23.060037 0 6000 -23.060037 -23.060037 -2.2348041e-05 -0.00010999041 -0.00030113998 0.00034408627 -23.060037 0 6100 -23.060037 -23.060037 9.2068579e-06 8.2440133e-06 5.446589e-06 1.3929971e-05 -23.060037 0 6200 -23.060037 -23.060037 -1.052683e-09 -4.9497071e-09 -4.0017472e-09 5.7934054e-09 -23.060037 0 6269 -23.060037 -23.060037 -4.3129762e-10 5.5835419e-10 -5.4546368e-10 -1.3067834e-09 -23.060037 0 Loop time of 1.34947 on 1 procs for 908 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 = -23.0597940251 -23.0600367903 -23.0600367903 Force two-norm initial, final = 0.12424 3.05355e-12 Force max component initial, final = 0.0827956 1.35063e-12 Final line search alpha, max atom move = 1 1.35063e-12 Iterations, force evaluations = 908 1815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1543 | 1.1543 | 1.1543 | 0.0 | 85.54 Neigh | 0.013996 | 0.013996 | 0.013996 | 0.0 | 1.04 Comm | 0.048012 | 0.048012 | 0.048012 | 0.0 | 3.56 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.07 Other | | 0.132 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 13 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 : 6269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6269 -23.051956 -23.051956 40.742032 -44.084684 61.978001 104.33278 -23.051956 0 6300 -23.052294 -23.052294 -2.4652929 2.1977566 -1.1534435 -8.4401917 -23.052294 0 6400 -23.052337 -23.052337 0.88772806 0.73073432 0.63597477 1.2964751 -23.052337 0 6500 -23.052338 -23.052338 0.18448011 0.37710945 0.1215979 0.054732983 -23.052338 0 6600 -23.052338 -23.052338 -0.00054596595 -0.0033515317 -0.0052585239 0.0069721578 -23.052338 0 6700 -23.052338 -23.052338 -0.00054615011 -0.0048036172 -1.622621e-05 0.0031813931 -23.052338 0 6800 -23.052338 -23.052338 6.8721024e-05 2.0216998e-05 2.9376766e-05 0.00015656931 -23.052338 0 6900 -23.052338 -23.052338 9.8563856e-06 1.5465175e-05 8.3027775e-06 5.8012038e-06 -23.052338 0 6975 -23.052338 -23.052338 -1.6037151e-08 -1.4995219e-08 -6.4893825e-09 -2.6626851e-08 -23.052338 0 Loop time of 1.05862 on 1 procs for 706 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.05195551 -23.0523376667 -23.0523376667 Force two-norm initial, final = 0.137619 1.71995e-09 Force max component initial, final = 0.107857 4.59485e-10 Final line search alpha, max atom move = 0.5 2.29742e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87512 | 0.87512 | 0.87512 | 0.0 | 82.67 Neigh | 0.046376 | 0.046376 | 0.046376 | 0.0 | 4.38 Comm | 0.038357 | 0.038357 | 0.038357 | 0.0 | 3.62 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.07 Other | | 0.09784 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 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 : 6975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6975 -23.044247 -23.044247 40.852062 -36.382266 51.740419 107.19803 -23.044247 0 7000 -23.044599 -23.044599 -19.925218 -18.438648 -30.953216 -10.38379 -23.044599 0 7100 -23.044631 -23.044631 0.43290434 0.21975703 1.0959881 -0.017032103 -23.044631 0 7200 -23.044631 -23.044631 0.012516855 0.21088325 -0.09467871 -0.078653977 -23.044631 0 7300 -23.044631 -23.044631 -0.19600708 -0.10696279 -0.23660557 -0.24445287 -23.044631 0 7400 -23.044631 -23.044631 0.059940748 0.0193862 0.081025513 0.079410532 -23.044631 0 7500 -23.044631 -23.044631 -7.0549176e-05 0.00067846725 -9.8259261e-05 -0.00079185552 -23.044631 0 7600 -23.044631 -23.044631 1.6183605e-07 -1.5940857e-05 1.0694222e-05 5.7321431e-06 -23.044631 0 7681 -23.044631 -23.044631 -8.8708263e-10 -9.5109352e-09 -1.3224636e-09 8.1721509e-09 -23.044631 0 Loop time of 1.06875 on 1 procs for 706 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0442472244 -23.0446312181 -23.0446312181 Force two-norm initial, final = 0.13305 1.81575e-10 Force max component initial, final = 0.110844 4.42038e-11 Final line search alpha, max atom move = 0.5 2.21019e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9055 | 0.9055 | 0.9055 | 0.0 | 84.73 Neigh | 0.021017 | 0.021017 | 0.021017 | 0.0 | 1.97 Comm | 0.036746 | 0.036746 | 0.036746 | 0.0 | 3.44 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.08 Other | | 0.1045 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59868 ave 59868 max 59868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59868 Ave neighs/atom = 516.103 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 : 7681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7681 -23.037597 -23.037597 36.375361 -27.586087 43.703166 93.009005 -23.037597 0 7700 -23.037855 -23.037855 -4.9451413 -8.3897698 -13.15775 6.7120958 -23.037855 0 7800 -23.037891 -23.037891 0.32560531 1.082342 -0.65147367 0.54594764 -23.037891 0 7900 -23.037891 -23.037891 -0.051243267 -0.077843761 -0.069170374 -0.0067156643 -23.037891 0 8000 -23.037891 -23.037891 -0.018115365 0.00061464677 -0.039092086 -0.015868655 -23.037891 0 8100 -23.037891 -23.037891 0.00064057418 0.00066142696 -0.00032095077 0.0015812464 -23.037891 0 8200 -23.037891 -23.037891 3.5692545e-05 -0.00058417615 0.00041726181 0.00027399198 -23.037891 0 8300 -23.037891 -23.037891 -0.0001213485 0.00046516004 -0.0017025376 0.00087333209 -23.037891 0 8387 -23.037891 -23.037891 -8.1161831e-07 4.4495681e-07 1.9883032e-05 -2.2762843e-05 -23.037891 0 Loop time of 1.10114 on 1 procs for 706 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0375970214 -23.0378909331 -23.0378909331 Force two-norm initial, final = 0.113925 6.77999e-07 Force max component initial, final = 0.0961943 1.69466e-07 Final line search alpha, max atom move = 0.5 8.47332e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92716 | 0.92716 | 0.92716 | 0.0 | 84.20 Neigh | 0.019361 | 0.019361 | 0.019361 | 0.0 | 1.76 Comm | 0.0359 | 0.0359 | 0.0359 | 0.0 | 3.26 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.07 Other | | 0.1178 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59852 ave 59852 max 59852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59852 Ave neighs/atom = 515.966 Neighbor list builds = 19 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 : 8387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8387 -23.032522 -23.032522 26.604713 -19.678762 29.319234 70.173666 -23.032522 0 8400 -23.032661 -23.032661 1.1531283 7.0783315 7.8036782 -11.422625 -23.032661 0 8500 -23.032694 -23.032694 -0.40399405 -0.22199711 -0.93081189 -0.059173142 -23.032694 0 8600 -23.032694 -23.032694 0.02896223 -0.092358261 0.066690238 0.11255471 -23.032694 0 8700 -23.032694 -23.032694 0.025075654 0.08270878 0.01332851 -0.020810327 -23.032694 0 8787 -23.032694 -23.032694 0.0020827578 0.0016044501 0.002764929 0.0018788941 -23.032694 0 Loop time of 0.576914 on 1 procs for 400 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 = -23.032521881 -23.0326937886 -23.0326937886 Force two-norm initial, final = 0.0843256 6.58471e-06 Force max component initial, final = 0.0725919 2.86056e-06 Final line search alpha, max atom move = 1 2.86056e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48811 | 0.48811 | 0.48811 | 0.0 | 84.61 Neigh | 0.010101 | 0.010101 | 0.010101 | 0.0 | 1.75 Comm | 0.019754 | 0.019754 | 0.019754 | 0.0 | 3.42 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.07 Other | | 0.05845 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59748 ave 59748 max 59748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59748 Ave neighs/atom = 515.069 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 : 8787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8787 -23.029294 -23.029294 17.376223 -11.384016 18.178478 45.334206 -23.029294 0 8800 -23.029351 -23.029351 3.038962 3.3792712 2.951767 2.7858479 -23.029351 0 8900 -23.029365 -23.029365 -0.01136935 -0.04341036 -0.055511049 0.06481336 -23.029365 0 9000 -23.029365 -23.029365 -0.047698815 0.058005119 -0.065988871 -0.13511269 -23.029365 0 9100 -23.029365 -23.029365 0.012981839 -0.028715514 0.020194682 0.047466349 -23.029365 0 9200 -23.029365 -23.029365 7.4966732e-05 -0.00042404336 0.00053131235 0.00011763121 -23.029365 0 9216 -23.029365 -23.029365 7.6111427e-06 0.00035669344 -0.00036179932 2.7939309e-05 -23.029365 0 Loop time of 0.654883 on 1 procs for 429 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.029293543 -23.0293652341 -23.0293652341 Force two-norm initial, final = 0.0538483 8.95598e-07 Force max component initial, final = 0.0469037 3.74358e-07 Final line search alpha, max atom move = 0.5 1.87179e-07 Iterations, force evaluations = 429 857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54952 | 0.54952 | 0.54952 | 0.0 | 83.91 Neigh | 0.016479 | 0.016479 | 0.016479 | 0.0 | 2.52 Comm | 0.022778 | 0.022778 | 0.022778 | 0.0 | 3.48 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.07 Other | | 0.06553 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59764 ave 59764 max 59764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59764 Ave neighs/atom = 515.207 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 : 9216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9216 -23.028037 -23.028037 6.0396923 -5.9785411 6.6821663 17.415452 -23.028037 0 9300 -23.028048 -23.028048 0.42354229 0.54058581 0.62500659 0.10503446 -23.028048 0 9400 -23.028048 -23.028048 0.11625492 0.078171299 0.31153329 -0.04093982 -23.028048 0 9500 -23.028048 -23.028048 0.095766293 0.18687241 0.023027613 0.077398854 -23.028048 0 9600 -23.028048 -23.028048 0.0011397171 0.00085483911 0.0033179192 -0.00075360693 -23.028048 0 9664 -23.028048 -23.028048 0.00016634707 0.00070896948 0.00033396687 -0.00054389513 -23.028048 0 Loop time of 0.66736 on 1 procs for 448 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 = -23.0280372967 -23.0280484814 -23.0280484814 Force two-norm initial, final = 0.0210537 1.11905e-06 Force max component initial, final = 0.0180202 7.33629e-07 Final line search alpha, max atom move = 1 7.33629e-07 Iterations, force evaluations = 448 895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57273 | 0.57273 | 0.57273 | 0.0 | 85.82 Neigh | 0.0048912 | 0.0048912 | 0.0048912 | 0.0 | 0.73 Comm | 0.023153 | 0.023153 | 0.023153 | 0.0 | 3.47 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.09 Other | | 0.06587 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 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 : 9664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9664 -23.028791 -23.028791 -3.556347 2.3973587 -3.6265242 -9.4398755 -23.028791 0 9700 -23.028794 -23.028794 -0.001132787 -0.22041466 -0.016356474 0.23337278 -23.028794 0 9800 -23.028794 -23.028794 -0.0042381893 0.017074426 -0.028739822 -0.0010491723 -23.028794 0 9900 -23.028794 -23.028794 -0.0065283426 -0.0025481964 -0.017631135 0.00059430384 -23.028794 0 10000 -23.028794 -23.028794 0.0026727529 0.0010076614 0.0038033299 0.0032072673 -23.028794 0 10019 -23.028794 -23.028794 -1.3885742e-06 1.0652636e-05 -7.1230852e-06 -7.695273e-06 -23.028794 0 Loop time of 0.595014 on 1 procs for 355 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0287912658 -23.0287943838 -23.0287943838 Force two-norm initial, final = 0.0111475 9.03849e-07 Force max component initial, final = 0.00976806 1.69224e-07 Final line search alpha, max atom move = 0.5 8.46119e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5185 | 0.5185 | 0.5185 | 0.0 | 87.14 Neigh | 0.0019143 | 0.0019143 | 0.0019143 | 0.0 | 0.32 Comm | 0.018275 | 0.018275 | 0.018275 | 0.0 | 3.07 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.06 Other | | 0.05585 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59684 ave 59684 max 59684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59684 Ave neighs/atom = 514.517 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10019 -23.031519 -23.031519 -13.468016 9.3259975 -14.026099 -35.703945 -23.031519 0 10100 -23.031565 -23.031565 0.25395236 0.20105468 1.229686 -0.66888359 -23.031565 0 10200 -23.031566 -23.031566 -0.042673467 -0.57350196 -0.15250008 0.59798164 -23.031566 0 10300 -23.031566 -23.031566 -0.029659468 -0.020651645 0.037770461 -0.10609722 -23.031566 0 10400 -23.031566 -23.031566 0.00024387476 0.007371116 -0.0013791986 -0.0052602931 -23.031566 0 10500 -23.031566 -23.031566 0.0076554982 0.0071032867 0.0059078415 0.0099553665 -23.031566 0 10600 -23.031566 -23.031566 0.00060866551 0.0032840393 0.0059109343 -0.007368977 -23.031566 0 10700 -23.031566 -23.031566 0.0055471573 0.0015224547 0.0069759908 0.0081430263 -23.031566 0 10756 -23.031566 -23.031566 0.0013894533 0.0013419922 0.001235343 0.0015910246 -23.031566 0 Loop time of 1.54021 on 1 procs for 737 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 = -23.0315194511 -23.0315661732 -23.0315661732 Force two-norm initial, final = 0.0423781 3.06031e-06 Force max component initial, final = 0.0369444 1.64632e-06 Final line search alpha, max atom move = 1 1.64632e-06 Iterations, force evaluations = 737 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3292 | 1.3292 | 1.3292 | 0.0 | 86.30 Neigh | 0.012007 | 0.012007 | 0.012007 | 0.0 | 0.78 Comm | 0.066618 | 0.066618 | 0.066618 | 0.0 | 4.33 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.06 Other | | 0.1314 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59668 ave 59668 max 59668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59668 Ave neighs/atom = 514.379 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 : 10756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10756 -23.03615 -23.03615 -21.878368 18.118324 -24.247056 -59.506374 -23.03615 0 10800 -23.036277 -23.036277 -0.4297811 -0.32168949 -0.53732204 -0.43033178 -23.036277 0 10900 -23.036281 -23.036281 -0.44402019 -0.2837513 -0.35524011 -0.69306916 -23.036281 0 11000 -23.036282 -23.036282 -0.11255469 -0.23186848 -0.061774499 -0.044021082 -23.036282 0 11100 -23.036282 -23.036282 0.21661982 0.059902582 0.15761632 0.43234056 -23.036282 0 11200 -23.036282 -23.036282 -0.0024397223 -0.0013794404 -0.0047988814 -0.0011408451 -23.036282 0 11300 -23.036282 -23.036282 -4.1110439e-05 -5.1630488e-05 2.7318286e-05 -9.9019116e-05 -23.036282 0 11400 -23.036282 -23.036282 -1.7230416e-05 -1.3580852e-05 -3.1690874e-05 -6.4195232e-06 -23.036282 0 11500 -23.036282 -23.036282 -3.5995933e-09 -6.2096241e-09 -6.2759249e-09 1.686769e-09 -23.036282 0 11513 -23.036282 -23.036282 -1.0517924e-09 -9.1024662e-10 -1.3914131e-09 -8.5371749e-10 -23.036282 0 Loop time of 1.45359 on 1 procs for 757 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0361500152 -23.0362817599 -23.0362817599 Force two-norm initial, final = 0.0716207 9.79671e-12 Force max component initial, final = 0.0615683 2.26393e-12 Final line search alpha, max atom move = 0.5 1.13196e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2376 | 1.2376 | 1.2376 | 0.0 | 85.14 Neigh | 0.030834 | 0.030834 | 0.030834 | 0.0 | 2.12 Comm | 0.043293 | 0.043293 | 0.043293 | 0.0 | 2.98 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.06 Other | | 0.1408 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59668 ave 59668 max 59668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59668 Ave neighs/atom = 514.379 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 : 11513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11513 -23.042426 -23.042426 -30.200712 23.473147 -34.266849 -79.808433 -23.042426 0 11600 -23.042667 -23.042667 -2.5777536 -2.7688574 -2.9187307 -2.0456728 -23.042667 0 11700 -23.042667 -23.042667 -0.1214226 -0.23938293 0.043786081 -0.16867094 -23.042667 0 11800 -23.042667 -23.042667 0.027213481 0.055271484 -0.040121038 0.066489997 -23.042667 0 11900 -23.042667 -23.042667 -0.0016754981 -0.013383487 0.010454697 -0.0020977044 -23.042667 0 12000 -23.042667 -23.042667 1.2231599e-05 4.8383895e-06 1.3368826e-05 1.8487582e-05 -23.042667 0 12100 -23.042667 -23.042667 -1.215673e-08 -3.0593229e-08 -1.4618278e-08 8.7413171e-09 -23.042667 0 12178 -23.042667 -23.042667 6.6881368e-09 8.6573178e-09 8.7000847e-09 2.7070079e-09 -23.042667 0 Loop time of 1.34558 on 1 procs for 665 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0424262141 -23.042667352 -23.042667352 Force two-norm initial, final = 0.0964888 1.30897e-11 Force max component initial, final = 0.0825627 8.99908e-12 Final line search alpha, max atom move = 1 8.99908e-12 Iterations, force evaluations = 665 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1823 | 1.1823 | 1.1823 | 0.0 | 87.87 Neigh | 0.018624 | 0.018624 | 0.018624 | 0.0 | 1.38 Comm | 0.037038 | 0.037038 | 0.037038 | 0.0 | 2.75 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.06 Other | | 0.1067 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59732 ave 59732 max 59732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59732 Ave neighs/atom = 514.931 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 : 12178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12178 -23.049892 -23.049892 -35.323241 31.206494 -43.895479 -93.280737 -23.049892 0 12200 -23.050186 -23.050186 -0.43818111 -11.562156 16.713269 -6.4656559 -23.050186 0 12300 -23.050226 -23.050226 -0.48682692 -0.6971193 -1.7711494 1.0077879 -23.050226 0 12400 -23.050228 -23.050228 0.094875706 0.06277321 0.36657558 -0.14472167 -23.050228 0 12500 -23.050229 -23.050229 0.078347664 0.12105711 -0.039149862 0.15313574 -23.050229 0 12600 -23.050229 -23.050229 -0.00018544267 -0.0017579906 -0.0013715272 0.0025731898 -23.050229 0 12700 -23.050229 -23.050229 0.00075492458 0.0011048343 0.00036194114 0.00079799831 -23.050229 0 12800 -23.050229 -23.050229 1.4630468e-05 3.5860174e-05 -1.1726176e-05 1.9757407e-05 -23.050229 0 12884 -23.050229 -23.050229 -1.1022865e-09 5.0737573e-09 1.0002216e-08 -1.8382833e-08 -23.050229 0 Loop time of 2.52991 on 1 procs for 706 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0498923672 -23.0502290696 -23.0502290696 Force two-norm initial, final = 0.115357 2.4748e-10 Force max component initial, final = 0.096482 5.16671e-11 Final line search alpha, max atom move = 0.5 2.58335e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1762 | 2.1762 | 2.1762 | 0.0 | 86.02 Neigh | 0.021636 | 0.021636 | 0.021636 | 0.0 | 0.86 Comm | 0.069916 | 0.069916 | 0.069916 | 0.0 | 2.76 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.04 Other | | 0.261 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 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 : 12884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12884 -23.057759 -23.057759 -37.943117 38.785619 -52.769929 -99.845041 -23.057759 0 12900 -23.058065 -23.058065 -3.008565 0.76748277 -26.083536 16.290358 -23.058065 0 13000 -23.058132 -23.058132 0.12445428 -0.021736112 0.083308039 0.3117909 -23.058132 0 13100 -23.058132 -23.058132 -0.035482265 -0.056276031 -0.089751061 0.039580297 -23.058132 0 13200 -23.058132 -23.058132 0.013190869 0.01616342 0.042412273 -0.019003087 -23.058132 0 13300 -23.058132 -23.058132 -0.00083004081 -5.5493743e-05 -0.00067838866 -0.00175624 -23.058132 0 13400 -23.058132 -23.058132 -1.2786855e-05 7.3197067e-06 -3.4928055e-05 -1.0752216e-05 -23.058132 0 13500 -23.058132 -23.058132 -1.3800486e-07 -1.9099239e-07 -2.0025555e-07 -2.2766661e-08 -23.058132 0 13600 -23.058132 -23.058132 -5.8396677e-10 -4.0352803e-09 7.4524342e-09 -5.1690542e-09 -23.058132 0 13672 -23.058132 -23.058132 3.8379718e-10 3.3457468e-10 9.7524407e-10 -1.5842721e-10 -23.058132 0 Loop time of 2.20364 on 1 procs for 788 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 = -23.0577585068 -23.0581321656 -23.0581321656 Force two-norm initial, final = 0.127354 1.54316e-12 Force max component initial, final = 0.103249 1.00839e-12 Final line search alpha, max atom move = 1 1.00839e-12 Iterations, force evaluations = 788 1575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7897 | 1.7897 | 1.7897 | 0.0 | 81.21 Neigh | 0.02438 | 0.02438 | 0.02438 | 0.0 | 1.11 Comm | 0.070179 | 0.070179 | 0.070179 | 0.0 | 3.18 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0011096 | 0.0011096 | 0.0011096 | 0.0 | 0.05 Other | | 0.3181 | | | 14.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 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 : 13672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13672 -23.064705 -23.064705 -31.941112 47.632187 -59.968228 -83.487295 -23.064705 0 13700 -23.064964 -23.064964 -0.77083309 -0.45111519 -1.7182021 -0.14318195 -23.064964 0 13800 -23.064988 -23.064988 0.074703693 -0.52026801 1.2933439 -0.54896477 -23.064988 0 13900 -23.064988 -23.064988 -0.067290668 -0.13708035 -0.073724619 0.0089329609 -23.064988 0 14000 -23.064988 -23.064988 0.026792399 0.026063866 0.0194233 0.034890031 -23.064988 0 14100 -23.064988 -23.064988 -0.013403449 -0.015462955 -0.027098959 0.0023515652 -23.064988 0 14200 -23.064988 -23.064988 -0.00027659199 0.00016220127 -0.00042224572 -0.00056973154 -23.064988 0 14300 -23.064988 -23.064988 -1.0948637e-05 -1.5757405e-06 -1.821672e-05 -1.3053452e-05 -23.064988 0 14378 -23.064988 -23.064988 1.0448172e-08 -4.7697532e-07 1.0825866e-07 4.0006117e-07 -23.064988 0 Loop time of 2.02222 on 1 procs for 706 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0647054812 -23.0649882979 -23.0649882979 Force two-norm initial, final = 0.120232 6.67247e-09 Force max component initial, final = 0.0863143 1.15518e-09 Final line search alpha, max atom move = 0.5 5.77591e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6952 | 1.6952 | 1.6952 | 0.0 | 83.83 Neigh | 0.021298 | 0.021298 | 0.021298 | 0.0 | 1.05 Comm | 0.087069 | 0.087069 | 0.087069 | 0.0 | 4.31 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.05 Other | | 0.2174 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 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 : 14378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14378 -23.068787 -23.068787 -18.094764 57.259162 -63.618615 -47.92484 -23.068787 0 14400 -23.068883 -23.068883 0.17607468 1.3459023 -1.5446254 0.72694713 -23.068883 0 14500 -23.068892 -23.068892 -0.14199154 0.21911497 -0.37506724 -0.27002235 -23.068892 0 14600 -23.068892 -23.068892 -0.046294678 -0.051030845 -0.08437663 -0.0034765579 -23.068892 0 14700 -23.068892 -23.068892 -0.058791184 -0.14263244 -0.028298043 -0.0054430645 -23.068892 0 14800 -23.068892 -23.068892 0.0018518613 0.0022886845 0.0036267633 -0.00035986407 -23.068892 0 14900 -23.068892 -23.068892 -0.00068197089 -0.00060840509 -0.0014672382 2.9730664e-05 -23.068892 0 15000 -23.068892 -23.068892 6.6467009e-06 3.7462667e-06 1.8085696e-05 -1.8918595e-06 -23.068892 0 15059 -23.068892 -23.068892 1.9456505e-05 7.7761526e-06 1.5351771e-05 3.524159e-05 -23.068892 0 Loop time of 2.41802 on 1 procs for 681 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 = -23.0687871016 -23.0688920456 -23.0688920456 Force two-norm initial, final = 0.102603 4.08728e-08 Force max component initial, final = 0.0657606 3.64294e-08 Final line search alpha, max atom move = 1 3.64294e-08 Iterations, force evaluations = 681 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0434 | 2.0434 | 2.0434 | 0.0 | 84.51 Neigh | 0.004971 | 0.004971 | 0.004971 | 0.0 | 0.21 Comm | 0.12273 | 0.12273 | 0.12273 | 0.0 | 5.08 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.04 Other | | 0.2458 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 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 : 15059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15059 -23.067777 -23.067777 5.2758489 64.248216 -62.530212 14.109543 -23.067777 0 15100 -23.067802 -23.067802 0.84222166 0.26940906 2.2912768 -0.034020877 -23.067802 0 15200 -23.067802 -23.067802 0.0029335465 -0.01336274 0.032063343 -0.0098999629 -23.067802 0 15300 -23.067802 -23.067802 0.0042391622 0.016704639 0.0024298275 -0.0064169797 -23.067802 0 15400 -23.067802 -23.067802 0.00033030917 0.00065336394 -0.00027477674 0.00061234031 -23.067802 0 15414 -23.067802 -23.067802 -1.9420377e-06 -4.9412198e-06 1.2322748e-05 -1.3207641e-05 -23.067802 0 Loop time of 1.27648 on 1 procs for 355 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0677769903 -23.0678021761 -23.0678021761 Force two-norm initial, final = 0.093918 4.41867e-07 Force max component initial, final = 0.0664046 9.2712e-08 Final line search alpha, max atom move = 0.5 4.6356e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0575 | 1.0575 | 1.0575 | 0.0 | 82.84 Neigh | 0.0054321 | 0.0054321 | 0.0054321 | 0.0 | 0.43 Comm | 0.022181 | 0.022181 | 0.022181 | 0.0 | 1.74 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.04 Other | | 0.1908 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 15414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15414 -23.060081 -23.060081 36.400631 66.622375 -55.673264 98.252781 -23.060081 0 15500 -23.06043 -23.06043 1.4150857 3.4965132 -0.44791345 1.1966573 -23.06043 0 15600 -23.060436 -23.060436 -0.36535183 -0.53474397 -0.078674149 -0.48263736 -23.060436 0 15700 -23.060436 -23.060436 -0.151395 0.016491314 -0.39936905 -0.071307259 -23.060436 0 15800 -23.060436 -23.060436 -0.017773565 -0.11931545 -0.038805599 0.10480036 -23.060436 0 15900 -23.060436 -23.060436 0.00016295122 0.00073613626 -0.00020362897 -4.3653644e-05 -23.060436 0 16000 -23.060436 -23.060436 -3.2982071e-05 -5.397347e-05 -1.1305992e-05 -3.366675e-05 -23.060436 0 16100 -23.060436 -23.060436 1.7277653e-08 -5.4871287e-08 -6.6156022e-08 1.7286027e-07 -23.060436 0 16200 -23.060436 -23.060436 8.333565e-10 7.5116453e-10 8.5491973e-10 8.9398524e-10 -23.060436 0 16204 -23.060436 -23.060436 1.4471308e-10 -1.3107046e-09 1.9149174e-09 -1.7007353e-10 -23.060436 0 Loop time of 2.84465 on 1 procs for 790 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 = -23.0600805855 -23.0604364902 -23.0604364902 Force two-norm initial, final = 0.139302 2.63783e-12 Force max component initial, final = 0.101553 1.98014e-12 Final line search alpha, max atom move = 1 1.98014e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3855 | 2.3855 | 2.3855 | 0.0 | 83.86 Neigh | 0.045499 | 0.045499 | 0.045499 | 0.0 | 1.60 Comm | 0.1086 | 0.1086 | 0.1086 | 0.0 | 3.82 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.04 Other | | 0.3038 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 16204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16204 -23.045916 -23.045916 68.850005 62.594575 -44.005219 187.96066 -23.045916 0 16300 -23.047084 -23.047084 -1.6429974 -2.2733172 -0.70852654 -1.9471484 -23.047084 0 16400 -23.047091 -23.047091 -1.0865044 -1.5083777 -1.0773903 -0.67374505 -23.047091 0 16500 -23.047094 -23.047094 -0.91424048 -0.75077545 -0.47521975 -1.5167262 -23.047094 0 16600 -23.047097 -23.047097 0.0080716309 -0.0024870075 -0.16515595 0.19185785 -23.047097 0 16700 -23.047097 -23.047097 0.0022667153 -0.053389071 0.036030341 0.024158876 -23.047097 0 16800 -23.047097 -23.047097 6.8061984e-05 0.0007635544 -0.0012806751 0.00072130664 -23.047097 0 16900 -23.047097 -23.047097 4.5230899e-06 -5.1613635e-05 9.9358065e-06 5.5247098e-05 -23.047097 0 16910 -23.047097 -23.047097 -5.1152613e-09 -8.525787e-08 2.100796e-07 -1.4016751e-07 -23.047097 0 Loop time of 2.68959 on 1 procs for 706 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0459157019 -23.0470966218 -23.0470966218 Force two-norm initial, final = 0.218557 8.50077e-09 Force max component initial, final = 0.194312 1.48229e-09 Final line search alpha, max atom move = 0.5 7.41147e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1891 | 2.1891 | 2.1891 | 0.0 | 81.39 Neigh | 0.11654 | 0.11654 | 0.11654 | 0.0 | 4.33 Comm | 0.097479 | 0.097479 | 0.097479 | 0.0 | 3.62 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.04 Other | | 0.2852 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 16910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16910 -23.027397 -23.027397 94.782387 50.849494 -31.291628 264.78929 -23.027397 0 17000 -23.029526 -23.029526 -5.3219038 -9.9305872 -9.5044888 3.4693646 -23.029526 0 17100 -23.029544 -23.029544 0.078965179 -0.26519945 -0.41094548 0.91304047 -23.029544 0 17200 -23.029544 -23.029544 -0.26763055 -0.26738732 -0.22004782 -0.31545652 -23.029544 0 17300 -23.029544 -23.029544 -0.0071800857 -0.0036397669 -0.011782084 -0.0061184064 -23.029544 0 17400 -23.029544 -23.029544 -0.00012052375 -0.00025730204 -0.00010871506 4.4458452e-06 -23.029544 0 17431 -23.029544 -23.029544 6.4896004e-07 -2.0317084e-07 2.8338482e-06 -6.8379719e-07 -23.029544 0 Loop time of 1.90886 on 1 procs for 521 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 = -23.0273971186 -23.0295443171 -23.0295443171 Force two-norm initial, final = 0.293077 5.78318e-09 Force max component initial, final = 0.273838 2.93246e-09 Final line search alpha, max atom move = 1 2.93246e-09 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.57 | 1.57 | 1.57 | 0.0 | 82.25 Neigh | 0.10874 | 0.10874 | 0.10874 | 0.0 | 5.70 Comm | 0.066402 | 0.066402 | 0.066402 | 0.0 | 3.48 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.04 Other | | 0.1629 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 17431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17431 -23.007262 -23.007262 106.48563 35.150796 -20.477102 304.7832 -23.007262 0 17500 -23.009981 -23.009981 -4.2027809 -11.91793 -8.7068042 8.016392 -23.009981 0 17600 -23.010019 -23.010019 -0.73306203 -1.5470772 -0.34108984 -0.31101906 -23.010019 0 17700 -23.010019 -23.010019 0.53520756 0.59069203 0.61977109 0.39515956 -23.010019 0 17800 -23.010019 -23.010019 0.064075214 0.053276637 0.086462494 0.052486511 -23.010019 0 17900 -23.010019 -23.010019 -0.010994388 -0.011016137 -0.015878282 -0.0060887449 -23.010019 0 18000 -23.010019 -23.010019 -0.0069122157 -0.017009995 -0.011725376 0.0079987238 -23.010019 0 18100 -23.010019 -23.010019 -1.9062213e-05 -0.00016077787 -4.0209085e-05 0.00014380031 -23.010019 0 18137 -23.010019 -23.010019 1.5056591e-06 -1.1486213e-05 1.1116421e-05 4.8867684e-06 -23.010019 0 Loop time of 2.55265 on 1 procs for 706 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0072620862 -23.0100190367 -23.0100190367 Force two-norm initial, final = 0.33251 1.16233e-07 Force max component initial, final = 0.31536 2.496e-08 Final line search alpha, max atom move = 0.5 1.248e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1094 | 2.1094 | 2.1094 | 0.0 | 82.64 Neigh | 0.040426 | 0.040426 | 0.040426 | 0.0 | 1.58 Comm | 0.1058 | 0.1058 | 0.1058 | 0.0 | 4.14 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.04 Other | | 0.2958 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 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 : 18137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18137 -22.987511 -22.987511 109.87923 21.738376 -11.995366 319.89469 -22.987511 0 18200 -22.99036 -22.99036 -11.827261 0.18317402 -4.846154 -30.818803 -22.99036 0 18300 -22.990426 -22.990426 -2.2106411 -1.7402599 -0.99443379 -3.8972297 -22.990426 0 18400 -22.990427 -22.990427 0.026300983 0.066609855 0.16661125 -0.15431816 -22.990427 0 18498 -22.990427 -22.990427 0.00014629441 0.00020370303 0.00026336626 -2.818607e-05 -22.990427 0 Loop time of 1.44883 on 1 procs for 361 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9875108894 -22.9904266051 -22.9904266051 Force two-norm initial, final = 0.346706 1.41498e-06 Force max component initial, final = 0.331195 3.39002e-07 Final line search alpha, max atom move = 0.5 1.69501e-07 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0843 | 1.0843 | 1.0843 | 0.0 | 74.84 Neigh | 0.17508 | 0.17508 | 0.17508 | 0.0 | 12.08 Comm | 0.062527 | 0.062527 | 0.062527 | 0.0 | 4.32 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.04 Other | | 0.1262 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 18498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18498 -22.969263 -22.969263 102.74676 6.277486 -6.7496433 308.71243 -22.969263 0 18500 -22.969457 -22.969457 9.4756811 38.168727 42.713725 -52.455409 -22.969457 0 18600 -22.97194 -22.97194 2.7441545 5.7871716 -0.41321128 2.8585032 -22.97194 0 18700 -22.97195 -22.97195 -0.011092266 -0.028566388 0.29942776 -0.30413817 -22.97195 0 18800 -22.971951 -22.971951 0.0017968579 0.00090101977 0.00049042111 0.0039991328 -22.971951 0 18900 -22.971951 -22.971951 2.6421786e-05 -3.6568027e-06 -9.3009233e-06 9.2223083e-05 -22.971951 0 18917 -22.971951 -22.971951 0.00016903045 0.00015091898 0.00013446249 0.00022170988 -22.971951 0 Loop time of 1.63348 on 1 procs for 419 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 = -22.9692626837 -22.9719506994 -22.9719506994 Force two-norm initial, final = 0.333706 3.3759e-07 Force max component initial, final = 0.319823 2.29675e-07 Final line search alpha, max atom move = 1 2.29675e-07 Iterations, force evaluations = 419 837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2837 | 1.2837 | 1.2837 | 0.0 | 78.59 Neigh | 0.10248 | 0.10248 | 0.10248 | 0.0 | 6.27 Comm | 0.084948 | 0.084948 | 0.084948 | 0.0 | 5.20 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.04 Other | | 0.1615 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 40 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 : 18917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18917 -22.952947 -22.952947 94.172243 -1.140393 -3.3467414 287.00386 -22.952947 0 19000 -22.955232 -22.955232 0.60215776 2.8918698 1.2314798 -2.3168764 -22.955232 0 19100 -22.955243 -22.955243 -0.148865 0.024057047 -0.89322467 0.42257263 -22.955243 0 19200 -22.955244 -22.955244 -0.75930174 -1.2452265 -0.55049669 -0.482182 -22.955244 0 19300 -22.955245 -22.955245 -0.17874844 -0.18357777 -0.053546046 -0.29912151 -22.955245 0 19400 -22.955245 -22.955245 -0.00018794324 0.0033330112 -0.0083390763 0.0044422353 -22.955245 0 19500 -22.955245 -22.955245 -0.002367811 -0.0029716074 -0.0031275313 -0.0010042943 -22.955245 0 19600 -22.955245 -22.955245 -0.00011822144 -0.00023074638 0.00010284965 -0.00022676759 -22.955245 0 19647 -22.955245 -22.955245 -8.1818038e-06 -2.1767567e-05 3.9602283e-06 -6.7380728e-06 -22.955245 0 Loop time of 2.57029 on 1 procs for 730 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9529471001 -22.955245124 -22.955245124 Force two-norm initial, final = 0.309857 2.14118e-07 Force max component initial, final = 0.297521 4.05527e-08 Final line search alpha, max atom move = 0.5 2.02764e-08 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0983 | 2.0983 | 2.0983 | 0.0 | 81.64 Neigh | 0.10979 | 0.10979 | 0.10979 | 0.0 | 4.27 Comm | 0.099957 | 0.099957 | 0.099957 | 0.0 | 3.89 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.04 Other | | 0.2611 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 19647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19647 -22.938746 -22.938746 83.80453 -6.2083114 -1.3642099 258.98611 -22.938746 0 19700 -22.940516 -22.940516 -0.91699661 2.5599009 -0.87226414 -4.4386266 -22.940516 0 19800 -22.940593 -22.940593 0.32763447 -1.4407826 1.6025245 0.82116152 -22.940593 0 19900 -22.940594 -22.940594 -0.023965971 -0.017793346 -0.012795251 -0.041309316 -22.940594 0 20000 -22.940594 -22.940594 -0.013663623 -0.084917385 0.25167542 -0.2077489 -22.940594 0 20100 -22.940594 -22.940594 -0.0054677277 0.011108314 -0.010947644 -0.016563853 -22.940594 0 20200 -22.940594 -22.940594 0.0016189335 0.0051679864 0.00034467571 -0.00065586149 -22.940594 0 20300 -22.940594 -22.940594 0.003167569 0.0044781804 0.0014831036 0.0035414232 -22.940594 0 20391 -22.940594 -22.940594 3.7987602e-07 -5.4244154e-05 3.9167656e-05 1.6216126e-05 -22.940594 0 Loop time of 1.92837 on 1 procs for 744 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9387464323 -22.94059364 -22.94059364 Force two-norm initial, final = 0.279336 1.08535e-07 Force max component initial, final = 0.268639 5.63022e-08 Final line search alpha, max atom move = 0.5 2.81511e-08 Iterations, force evaluations = 744 1487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.515 | 1.515 | 1.515 | 0.0 | 78.56 Neigh | 0.086881 | 0.086881 | 0.086881 | 0.0 | 4.51 Comm | 0.091206 | 0.091206 | 0.091206 | 0.0 | 4.73 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.04 Other | | 0.2342 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59646 ave 59646 max 59646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59646 Ave neighs/atom = 514.19 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 : 20391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20391 -22.926642 -22.926642 71.789263 -8.7990174 -0.25966087 224.42647 -22.926642 0 20400 -22.92773 -22.92773 -71.104621 -54.109036 -162.43729 3.2324619 -22.92773 0 20500 -22.928044 -22.928044 -0.049163963 0.12133378 -0.17081743 -0.098008241 -22.928044 0 20600 -22.928044 -22.928044 0.0078049058 0.048559737 0.017645825 -0.042790845 -22.928044 0 20700 -22.928044 -22.928044 0.0079842517 0.0088949977 0.0010037438 0.014054014 -22.928044 0 20746 -22.928044 -22.928044 -9.1596021e-07 -2.6374135e-06 -9.6724755e-06 9.5620084e-06 -22.928044 0 Loop time of 0.656166 on 1 procs for 355 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9266417583 -22.9280442299 -22.9280442299 Force two-norm initial, final = 0.242113 1.72605e-07 Force max component initial, final = 0.232923 3.90352e-08 Final line search alpha, max atom move = 0.5 1.95176e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55403 | 0.55403 | 0.55403 | 0.0 | 84.43 Neigh | 0.028237 | 0.028237 | 0.028237 | 0.0 | 4.30 Comm | 0.01969 | 0.01969 | 0.01969 | 0.0 | 3.00 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.06 Other | | 0.05371 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59668 ave 59668 max 59668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59668 Ave neighs/atom = 514.379 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 : 20746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20746 -22.916508 -22.916508 59.652841 -10.765904 0.31293995 189.41149 -22.916508 0 20800 -22.917502 -22.917502 -1.0437563 -0.81340868 -0.56634885 -1.7515115 -22.917502 0 20900 -22.91752 -22.91752 0.026484814 0.089694465 -0.09138129 0.081141267 -22.91752 0 21000 -22.91752 -22.91752 -0.0062148434 -0.0076132048 -0.0044777315 -0.006553594 -22.91752 0 21089 -22.91752 -22.91752 1.7571517e-06 -2.9484983e-06 7.7812205e-06 4.3873301e-07 -22.91752 0 Loop time of 1.11825 on 1 procs for 343 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9165079037 -22.917520308 -22.917520308 Force two-norm initial, final = 0.204462 7.83892e-08 Force max component initial, final = 0.196681 1.78206e-08 Final line search alpha, max atom move = 0.5 8.9103e-09 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86468 | 0.86468 | 0.86468 | 0.0 | 77.33 Neigh | 0.084311 | 0.084311 | 0.084311 | 0.0 | 7.54 Comm | 0.040583 | 0.040583 | 0.040583 | 0.0 | 3.63 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.04 Other | | 0.1282 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59556 ave 59556 max 59556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59556 Ave neighs/atom = 513.414 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 : 21089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21089 -22.908228 -22.908228 47.861352 -12.009519 0.40044669 155.19313 -22.908228 0 21100 -22.908782 -22.908782 -7.9127713 -1.9156143 -10.301096 -11.521604 -22.908782 0 21200 -22.908916 -22.908916 1.2678148 1.2652243 -4.0087654 6.5469857 -22.908916 0 21300 -22.908918 -22.908918 0.23607597 -0.12802353 -0.095507482 0.9317589 -22.908918 0 21400 -22.908919 -22.908919 0.3142334 -0.090983008 0.45768775 0.57599547 -22.908919 0 21500 -22.908919 -22.908919 0.0032617839 0.021223384 0.0018034396 -0.013241472 -22.908919 0 21600 -22.908919 -22.908919 0.0013029009 3.5129391e-06 -5.2425105e-05 0.0039576148 -22.908919 0 21700 -22.908919 -22.908919 0.0008739497 0.0013160676 0.001401155 -9.5373479e-05 -22.908919 0 21750 -22.908919 -22.908919 2.9594629e-05 3.5368859e-05 1.1449862e-05 4.1965165e-05 -22.908919 0 Loop time of 1.77215 on 1 procs for 661 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 = -22.9082282865 -22.908918689 -22.908918689 Force two-norm initial, final = 0.167712 1.39593e-07 Force max component initial, final = 0.161219 4.35947e-08 Final line search alpha, max atom move = 1 4.35947e-08 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5077 | 1.5077 | 1.5077 | 0.0 | 85.08 Neigh | 0.026743 | 0.026743 | 0.026743 | 0.0 | 1.51 Comm | 0.089744 | 0.089744 | 0.089744 | 0.0 | 5.06 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.05 Other | | 0.1469 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59556 ave 59556 max 59556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59556 Ave neighs/atom = 513.414 Neighbor list builds = 25 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 : 21750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21750 -22.901712 -22.901712 37.004077 -11.119108 -0.28502996 122.41637 -22.901712 0 21800 -22.902126 -22.902126 6.9005265 20.599364 2.0961244 -1.9939095 -22.902126 0 21900 -22.902147 -22.902147 0.14842616 0.3176464 -0.093031936 0.22066403 -22.902147 0 22000 -22.902147 -22.902147 0.14565595 0.037389925 0.31457782 0.085000109 -22.902147 0 22100 -22.902147 -22.902147 0.0051200202 0.0053266506 0.0023131527 0.0077202574 -22.902147 0 22200 -22.902147 -22.902147 0.0030761682 0.002625734 0.0026583266 0.003944444 -22.902147 0 22300 -22.902147 -22.902147 0.00091247802 0.001133435 0.00099210807 0.00061189097 -22.902147 0 22400 -22.902147 -22.902147 4.4792585e-05 3.7696705e-05 5.5542137e-05 4.1138912e-05 -22.902147 0 22434 -22.902147 -22.902147 4.91448e-05 -5.8052181e-05 1.6062999e-07 0.00020532595 -22.902147 0 Loop time of 1.7345 on 1 procs for 684 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 = -22.9017121037 -22.9021471873 -22.9021471873 Force two-norm initial, final = 0.132402 2.36395e-07 Force max component initial, final = 0.127216 2.13376e-07 Final line search alpha, max atom move = 1 2.13376e-07 Iterations, force evaluations = 684 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4694 | 1.4694 | 1.4694 | 0.0 | 84.72 Neigh | 0.02174 | 0.02174 | 0.02174 | 0.0 | 1.25 Comm | 0.049534 | 0.049534 | 0.049534 | 0.0 | 2.86 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.05 Other | | 0.1929 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59572 ave 59572 max 59572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59572 Ave neighs/atom = 513.552 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 : 22434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22434 -22.896847 -22.896847 28.576568 -6.990694 1.0331096 91.68729 -22.896847 0 22500 -22.897087 -22.897087 -0.27482109 -3.918923 1.8047629 1.2896967 -22.897087 0 22600 -22.897094 -22.897094 -0.16550349 -0.066998711 -0.19416551 -0.23534625 -22.897094 0 22700 -22.897094 -22.897094 -0.00044431152 -0.00035289178 -0.00049379791 -0.00048624487 -22.897094 0 22789 -22.897094 -22.897094 -7.1715114e-09 2.4240846e-07 -7.2652063e-08 -1.9127093e-07 -22.897094 0 Loop time of 1.06138 on 1 procs for 355 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.896846962 -22.8970936247 -22.8970936247 Force two-norm initial, final = 0.0990196 9.9765e-09 Force max component initial, final = 0.0953092 2.55198e-09 Final line search alpha, max atom move = 0.5 1.27599e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80962 | 0.80962 | 0.80962 | 0.0 | 76.28 Neigh | 0.04513 | 0.04513 | 0.04513 | 0.0 | 4.25 Comm | 0.036257 | 0.036257 | 0.036257 | 0.0 | 3.42 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.016146 | 0.016146 | 0.016146 | 0.0 | 1.52 Other | | 0.1541 | | | 14.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59524 ave 59524 max 59524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59524 Ave neighs/atom = 513.138 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 : 22789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22789 -22.893581 -22.893581 17.941152 -6.232124 0.23139665 59.824184 -22.893581 0 22800 -22.89367 -22.89367 -2.6658207 -1.3956499 -3.484738 -3.1170741 -22.89367 0 22900 -22.893692 -22.893692 0.24788974 0.53329276 0.03538115 0.17499531 -22.893692 0 23000 -22.893692 -22.893692 0.00047216148 0.00081943863 -0.0033475413 0.0039445871 -22.893692 0 23100 -22.893692 -22.893692 -0.00021992368 -0.001309781 0.00024968551 0.00040032447 -22.893692 0 23144 -22.893692 -22.893692 -1.876625e-06 -6.6011732e-06 3.60098e-06 -2.6296817e-06 -22.893692 0 Loop time of 0.849421 on 1 procs for 355 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.8935814178 -22.8936917595 -22.8936917595 Force two-norm initial, final = 0.0648517 3.40319e-07 Force max component initial, final = 0.0622014 8.18711e-08 Final line search alpha, max atom move = 0.5 4.09355e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71098 | 0.71098 | 0.71098 | 0.0 | 83.70 Neigh | 0.010144 | 0.010144 | 0.010144 | 0.0 | 1.19 Comm | 0.023074 | 0.023074 | 0.023074 | 0.0 | 2.72 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.06 Other | | 0.1046 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 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 : 23144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23144 -22.891857 -22.891857 9.9027181 -2.8966166 0.24257863 32.362192 -22.891857 0 23200 -22.891889 -22.891889 -0.33434627 -0.042348486 -0.17168262 -0.78900772 -22.891889 0 23300 -22.891889 -22.891889 -0.012478224 -0.15070425 0.034847678 0.0784219 -22.891889 0 23400 -22.891889 -22.891889 0.00014173073 0.00034301088 0.00017514074 -9.2959439e-05 -22.891889 0 23500 -22.891889 -22.891889 -2.2685024e-06 -2.5244725e-06 -2.4746761e-06 -1.8063587e-06 -22.891889 0 23600 -22.891889 -22.891889 4.536011e-09 5.0781182e-09 4.916387e-09 3.6135278e-09 -22.891889 0 23621 -22.891889 -22.891889 -2.5607464e-09 -7.0142452e-10 -4.4627128e-09 -2.518102e-09 -22.891889 0 Loop time of 1.69376 on 1 procs for 477 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 = -22.891857347 -22.8918891059 -22.8918891059 Force two-norm initial, final = 0.0349777 6.85762e-12 Force max component initial, final = 0.0336531 4.64107e-12 Final line search alpha, max atom move = 1 4.64107e-12 Iterations, force evaluations = 477 953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3861 | 1.3861 | 1.3861 | 0.0 | 81.84 Neigh | 0.0057318 | 0.0057318 | 0.0057318 | 0.0 | 0.34 Comm | 0.10926 | 0.10926 | 0.10926 | 0.0 | 6.45 Output | 0.015792 | 0.015792 | 0.015792 | 0.0 | 0.93 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.04 Other | | 0.1762 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59538 ave 59538 max 59538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59538 Ave neighs/atom = 513.259 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 : 23621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23621 -22.891646 -22.891646 2.0285858 1.1650062 0.12941014 4.7913411 -22.891646 0 23700 -22.891647 -22.891647 0.0094562441 0.059442471 -0.12120283 0.090129092 -22.891647 0 23800 -22.891647 -22.891647 -0.012876997 -0.019951486 -0.010545514 -0.008133991 -22.891647 0 23900 -22.891647 -22.891647 -0.0027060361 -0.0014688754 -0.0030252367 -0.0036239963 -22.891647 0 23976 -22.891647 -22.891647 1.4561858e-07 1.0619946e-05 -2.5976804e-06 -7.5854099e-06 -22.891647 0 Loop time of 1.17851 on 1 procs for 355 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.8916458922 -22.8916465377 -22.8916465377 Force two-norm initial, final = 0.00527573 1.65764e-07 Force max component initial, final = 0.00498287 4.06689e-08 Final line search alpha, max atom move = 0.5 2.03345e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0157 | 1.0157 | 1.0157 | 0.0 | 86.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0492 | 0.0492 | 0.0492 | 0.0 | 4.17 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.04 Other | | 0.1131 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59542 ave 59542 max 59542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59542 Ave neighs/atom = 513.293 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 : 23976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23976 -22.892941 -22.892941 -8.4730749 1.1551345 -2.5401255 -24.034234 -22.892941 0 24000 -22.892957 -22.892957 0.92282244 -0.29464308 0.54024371 2.5228667 -22.892957 0 24100 -22.892958 -22.892958 0.14497135 0.072457209 0.17804437 0.18441247 -22.892958 0 24200 -22.892958 -22.892958 -0.002810764 0.033628983 0.018931616 -0.060992891 -22.892958 0 24300 -22.892958 -22.892958 -0.020260405 -0.047553761 -0.02497429 0.011746835 -22.892958 0 24400 -22.892958 -22.892958 -0.021597446 -0.028089679 -0.011777494 -0.024925164 -22.892958 0 24500 -22.892958 -22.892958 0.0002824428 0.0022265988 -0.0025823431 0.0012030726 -22.892958 0 24600 -22.892958 -22.892958 0.0010200511 0.00028105333 0.0020004694 0.00077863046 -22.892958 0 24700 -22.892958 -22.892958 0.00044475081 0.00059052157 0.00023930463 0.00050442624 -22.892958 0 24800 -22.892958 -22.892958 9.1540602e-06 3.5307471e-06 1.2830946e-05 1.1100488e-05 -22.892958 0 24900 -22.892958 -22.892958 4.4426939e-07 1.2830084e-06 -8.583014e-07 9.0810119e-07 -22.892958 0 25000 -22.892958 -22.892958 4.7038926e-08 -8.1914403e-09 -2.6900828e-08 1.7620905e-07 -22.892958 0 25100 -22.892958 -22.892958 4.2679807e-09 9.0706303e-09 -2.9399986e-10 4.0273116e-09 -22.892958 0 25200 -22.892958 -22.892958 -3.2646025e-09 -6.7849125e-10 -1.3088648e-09 -7.8064516e-09 -22.892958 0 25247 -22.892958 -22.892958 -8.9670921e-10 -8.9605903e-10 -3.9238736e-10 -1.4016813e-09 -22.892958 0 Loop time of 4.42208 on 1 procs for 1271 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 = -22.8929409659 -22.8929584649 -22.8929584649 Force two-norm initial, final = 0.0259883 1.92303e-12 Force max component initial, final = 0.0249954 1.45772e-12 Final line search alpha, max atom move = 1 1.45772e-12 Iterations, force evaluations = 1271 2539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6925 | 3.6925 | 3.6925 | 0.0 | 83.50 Neigh | 0.002703 | 0.002703 | 0.002703 | 0.0 | 0.06 Comm | 0.14769 | 0.14769 | 0.14769 | 0.0 | 3.34 Output | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.01 Modify | 0.0017147 | 0.0017147 | 0.0017147 | 0.0 | 0.04 Other | | 0.577 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59512 ave 59512 max 59512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59512 Ave neighs/atom = 513.034 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25247 -22.895772 -22.895772 -14.365365 4.8723626 0.17095751 -48.139416 -22.895772 0 25300 -22.895847 -22.895847 0.41279932 -0.11824925 1.6303933 -0.27374614 -22.895847 0 25400 -22.895849 -22.895849 -0.16862765 0.20565367 -0.30923356 -0.40230307 -22.895849 0 25500 -22.89585 -22.89585 -0.075009739 -0.32713123 -0.15363503 0.25573705 -22.89585 0 25600 -22.89585 -22.89585 0.0088284971 0.084966543 0.16627846 -0.22475951 -22.89585 0 25696 -22.89585 -22.89585 5.1644161e-05 4.9776492e-05 0.00010093506 4.2209266e-06 -22.89585 0 Loop time of 1.552 on 1 procs for 449 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.8957723843 -22.8958498039 -22.8958498039 Force two-norm initial, final = 0.0521868 2.59472e-07 Force max component initial, final = 0.0500611 1.04953e-07 Final line search alpha, max atom move = 0.5 5.24763e-08 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3208 | 1.3208 | 1.3208 | 0.0 | 85.11 Neigh | 0.0079899 | 0.0079899 | 0.0079899 | 0.0 | 0.51 Comm | 0.054598 | 0.054598 | 0.054598 | 0.0 | 3.52 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.01 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.04 Other | | 0.1678 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59496 ave 59496 max 59496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59496 Ave neighs/atom = 512.897 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 : 25696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25696 -22.900195 -22.900195 -23.800517 5.6186022 -0.95189979 -76.068254 -22.900195 0 25700 -22.900301 -22.900301 29.441048 42.825738 61.954349 -16.456943 -22.900301 0 25800 -22.900379 -22.900379 -1.584282 0.58280046 -1.2797347 -4.0559117 -22.900379 0 25900 -22.900384 -22.900384 -0.0065351873 0.14930027 -0.35376906 0.18486324 -22.900384 0 26000 -22.900384 -22.900384 0.0016305589 0.0015669788 0.0018606537 0.0014640442 -22.900384 0 26100 -22.900384 -22.900384 -1.2112423e-06 9.6996959e-06 -1.8512582e-06 -1.1482165e-05 -22.900384 0 26200 -22.900384 -22.900384 3.9767307e-07 1.8930218e-05 -2.444681e-05 6.7096109e-06 -22.900384 0 26300 -22.900384 -22.900384 -1.1663785e-07 -4.497085e-08 -1.0911182e-07 -1.9583088e-07 -22.900384 0 26365 -22.900384 -22.900384 2.5845527e-07 -1.639722e-07 1.1024594e-06 -1.6312136e-07 -22.900384 0 Loop time of 2.34622 on 1 procs for 669 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 = -22.9001949216 -22.900383965 -22.900383965 Force two-norm initial, final = 0.082126 1.19251e-09 Force max component initial, final = 0.079095 1.14612e-09 Final line search alpha, max atom move = 1 1.14612e-09 Iterations, force evaluations = 669 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9774 | 1.9774 | 1.9774 | 0.0 | 84.28 Neigh | 0.062185 | 0.062185 | 0.062185 | 0.0 | 2.65 Comm | 0.074397 | 0.074397 | 0.074397 | 0.0 | 3.17 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.04 Other | | 0.2311 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59512 ave 59512 max 59512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59512 Ave neighs/atom = 513.034 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26365 -22.906262 -22.906262 -31.245581 7.924503 0.17025921 -101.8315 -22.906262 0 26400 -22.906586 -22.906586 0.97097622 -3.6651408 1.0952895 5.48278 -22.906586 0 26500 -22.906608 -22.906608 0.16767262 0.14566938 -0.14644457 0.50379306 -22.906608 0 26600 -22.906608 -22.906608 0.031660577 0.0053497468 -0.2728381 0.36247009 -22.906608 0 26700 -22.906608 -22.906608 -0.0023013985 -0.016476949 0.0028393387 0.0067334151 -22.906608 0 26800 -22.906608 -22.906608 -0.0033500885 -0.0027678141 -0.0012091685 -0.0060732829 -22.906608 0 26900 -22.906608 -22.906608 -0.0013542311 -0.00037269742 -9.103014e-05 -0.0035989657 -22.906608 0 27000 -22.906608 -22.906608 -8.3414369e-05 0.00015690409 5.5407119e-05 -0.00046255431 -22.906608 0 27100 -22.906608 -22.906608 2.3919508e-06 -1.992505e-06 -2.1219018e-06 1.1290259e-05 -22.906608 0 27126 -22.906608 -22.906608 1.7798758e-06 1.4815736e-05 1.5012402e-05 -2.448851e-05 -22.906608 0 Loop time of 2.83051 on 1 procs for 761 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9062620841 -22.9066080048 -22.9066080048 Force two-norm initial, final = 0.109979 3.70158e-08 Force max component initial, final = 0.105862 2.54576e-08 Final line search alpha, max atom move = 1 2.54576e-08 Iterations, force evaluations = 761 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3238 | 2.3238 | 2.3238 | 0.0 | 82.10 Neigh | 0.05385 | 0.05385 | 0.05385 | 0.0 | 1.90 Comm | 0.11634 | 0.11634 | 0.11634 | 0.0 | 4.11 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.04 Other | | 0.3352 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 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 : 27126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27126 -22.914062 -22.914062 -39.835775 8.5920683 -0.57648091 -127.52291 -22.914062 0 27200 -22.914613 -22.914613 3.4722252 5.0924397 8.2232828 -2.899047 -22.914613 0 27300 -22.914616 -22.914616 0.3840882 0.11512716 0.66113314 0.37600431 -22.914616 0 27400 -22.914616 -22.914616 0.0062026168 0.0013777738 0.01223966 0.0049904167 -22.914616 0 27500 -22.914616 -22.914616 0.0014029697 0.0014764062 0.0022190172 0.00051348582 -22.914616 0 27600 -22.914616 -22.914616 8.6433051e-08 -2.9156007e-07 4.4881385e-07 1.0204538e-07 -22.914616 0 27700 -22.914616 -22.914616 1.2761524e-08 1.4987643e-08 1.2132211e-08 1.1164719e-08 -22.914616 0 27738 -22.914616 -22.914616 6.7449145e-10 -2.9869311e-11 1.0657111e-09 9.8763254e-10 -22.914616 0 Loop time of 2.14304 on 1 procs for 612 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 = -22.9140618157 -22.9146161747 -22.9146161747 Force two-norm initial, final = 0.137656 2.07261e-12 Force max component initial, final = 0.132534 1.10725e-12 Final line search alpha, max atom move = 1 1.10725e-12 Iterations, force evaluations = 612 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6928 | 1.6928 | 1.6928 | 0.0 | 78.99 Neigh | 0.061307 | 0.061307 | 0.061307 | 0.0 | 2.86 Comm | 0.082255 | 0.082255 | 0.082255 | 0.0 | 3.84 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.04 Other | | 0.3056 | | | 14.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59464 ave 59464 max 59464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59464 Ave neighs/atom = 512.621 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 : 27738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27738 -22.923707 -22.923707 -47.45132 9.7813883 0.16797949 -152.30333 -22.923707 0 27800 -22.924498 -22.924498 -5.0660125 -2.5306321 -15.071873 2.4044675 -22.924498 0 27900 -22.924517 -22.924517 0.42760262 -0.37405988 1.4330557 0.22381207 -22.924517 0 28000 -22.924518 -22.924518 -0.20956955 -0.13278769 -0.46676755 -0.029153407 -22.924518 0 28100 -22.924518 -22.924518 0.40359334 0.40124315 0.34136749 0.46816937 -22.924518 0 28200 -22.924518 -22.924518 -0.04448467 -0.05019203 -0.15996155 0.076699571 -22.924518 0 28300 -22.924518 -22.924518 -0.00061138184 -0.031371677 -0.035992149 0.065529681 -22.924518 0 28400 -22.924518 -22.924518 0.0044912722 -0.013050022 0.0037487872 0.022775051 -22.924518 0 28500 -22.924518 -22.924518 0.0003040286 0.00077534669 0.00024283961 -0.00010610052 -22.924518 0 28543 -22.924518 -22.924518 -0.00054292526 -0.00040714576 -0.00059553081 -0.00062609921 -22.924518 0 Loop time of 2.92698 on 1 procs for 805 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 = -22.9237069899 -22.9245180496 -22.9245180496 Force two-norm initial, final = 0.164438 1.19778e-06 Force max component initial, final = 0.158234 6.50482e-07 Final line search alpha, max atom move = 1 6.50482e-07 Iterations, force evaluations = 805 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3541 | 2.3541 | 2.3541 | 0.0 | 80.43 Neigh | 0.10812 | 0.10812 | 0.10812 | 0.0 | 3.69 Comm | 0.088376 | 0.088376 | 0.088376 | 0.0 | 3.02 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.04 Other | | 0.375 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 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 : 28543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28543 -22.935297 -22.935297 -56.532065 7.9496166 -0.15126745 -177.39454 -22.935297 0 28600 -22.936393 -22.936393 -6.2964862 2.7181545 2.843483 -24.451096 -22.936393 0 28700 -22.93642 -22.93642 0.50280111 0.98043867 -0.051763082 0.57972775 -22.93642 0 28800 -22.93642 -22.93642 0.04520919 0.041897508 0.037949224 0.055780837 -22.93642 0 28900 -22.93642 -22.93642 0.0001185077 -0.0046701973 0.0038433107 0.0011824096 -22.93642 0 28944 -22.93642 -22.93642 -0.0049876324 -0.0063803513 -0.00098663898 -0.007595907 -22.93642 0 Loop time of 1.44526 on 1 procs for 401 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 = -22.9352967621 -22.936419719 -22.936419719 Force two-norm initial, final = 0.191366 1.10846e-05 Force max component initial, final = 0.184228 7.88852e-06 Final line search alpha, max atom move = 1 7.88852e-06 Iterations, force evaluations = 401 801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2326 | 1.2326 | 1.2326 | 0.0 | 85.29 Neigh | 0.050865 | 0.050865 | 0.050865 | 0.0 | 3.52 Comm | 0.027008 | 0.027008 | 0.027008 | 0.0 | 1.87 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.04 Other | | 0.1341 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59574 ave 59574 max 59574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59574 Ave neighs/atom = 513.569 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 : 28944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28944 -22.948916 -22.948916 -65.15145 5.8255752 -0.4436103 -200.83632 -22.948916 0 29000 -22.950345 -22.950345 -10.460503 -5.264871 -9.9052805 -16.211359 -22.950345 0 29100 -22.950393 -22.950393 0.043013347 0.043493659 0.21255063 -0.12700425 -22.950393 0 29200 -22.950393 -22.950393 0.0065337557 0.023554753 0.002170334 -0.00612382 -22.950393 0 29300 -22.950393 -22.950393 0.0064824954 0.0017096071 0.0079080873 0.0098297918 -22.950393 0 29308 -22.950393 -22.950393 -1.0862615e-05 -0.0001608118 0.00018950406 -6.1280101e-05 -22.950393 0 Loop time of 1.29461 on 1 procs for 364 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9489156595 -22.950393086 -22.950393086 Force two-norm initial, final = 0.216621 1.60447e-06 Force max component initial, final = 0.208473 3.53724e-07 Final line search alpha, max atom move = 0.5 1.76862e-07 Iterations, force evaluations = 364 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.026 | 1.026 | 1.026 | 0.0 | 79.25 Neigh | 0.078157 | 0.078157 | 0.078157 | 0.0 | 6.04 Comm | 0.028699 | 0.028699 | 0.028699 | 0.0 | 2.22 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.04 Other | | 0.1611 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 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 : 29308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29308 -22.964594 -22.964594 -72.654119 2.1288389 1.8060975 -221.89729 -22.964594 0 29400 -22.966424 -22.966424 -0.2580635 -2.4078548 -1.0187253 2.6523896 -22.966424 0 29500 -22.966438 -22.966438 0.30042705 0.018190113 1.1019032 -0.2188122 -22.966438 0 29586 -22.966438 -22.966438 -0.0042743102 0.00078840549 -0.0073271594 -0.0062841766 -22.966438 0 Loop time of 1.09257 on 1 procs for 278 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 = -22.9645938786 -22.9664378135 -22.9664378135 Force two-norm initial, final = 0.239372 1.16525e-05 Force max component initial, final = 0.230209 7.59762e-06 Final line search alpha, max atom move = 1 7.59762e-06 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91722 | 0.91722 | 0.91722 | 0.0 | 83.95 Neigh | 0.075213 | 0.075213 | 0.075213 | 0.0 | 6.88 Comm | 0.028265 | 0.028265 | 0.028265 | 0.0 | 2.59 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.04 Other | | 0.07144 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 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 : 29586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29586 -22.982176 -22.982176 -80.123256 -4.7271513 3.3339399 -238.97656 -22.982176 0 29600 -22.983952 -22.983952 31.211184 94.822809 62.42039 -63.609646 -22.983952 0 29700 -22.984357 -22.984357 -1.0736255 -1.2154117 -0.17622067 -1.8292443 -22.984357 0 29800 -22.984365 -22.984365 -0.1713533 -0.19199012 -0.12187924 -0.20019053 -22.984365 0 29900 -22.984365 -22.984365 0.29100901 0.22905843 0.31488135 0.32908724 -22.984365 0 30000 -22.984365 -22.984365 -0.11859787 -0.0016288052 -0.25343092 -0.10073388 -22.984365 0 30100 -22.984365 -22.984365 -0.008652968 -0.030360378 0.0089577684 -0.0045562945 -22.984365 0 30200 -22.984365 -22.984365 -0.0019813088 0.0040494123 -0.0031841885 -0.0068091502 -22.984365 0 30299 -22.984365 -22.984365 -2.0139053e-05 -1.7054131e-05 -2.1143718e-05 -2.2219309e-05 -22.984365 0 Loop time of 2.613 on 1 procs for 713 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9821762424 -22.984365063 -22.984365063 Force two-norm initial, final = 0.25797 3.20355e-07 Force max component initial, final = 0.247782 8.3666e-08 Final line search alpha, max atom move = 0.5 4.1833e-08 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1524 | 2.1524 | 2.1524 | 0.0 | 82.37 Neigh | 0.14474 | 0.14474 | 0.14474 | 0.0 | 5.54 Comm | 0.088374 | 0.088374 | 0.088374 | 0.0 | 3.38 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.04 Other | | 0.2262 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 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 : 30299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30299 -23.00124 -23.00124 -83.945558 -11.900092 7.6174813 -247.55406 -23.00124 0 30300 -23.001339 -23.001339 39.058513 53.339563 58.655924 5.1800531 -23.001339 0 30400 -23.003624 -23.003624 -1.8163074 -2.2864119 3.2210035 -6.383514 -23.003624 0 30500 -23.00365 -23.00365 0.15041223 0.13972555 -0.014530342 0.32604148 -23.00365 0 30600 -23.003651 -23.003651 0.090412123 0.17392726 0.11411488 -0.016805773 -23.003651 0 30700 -23.003651 -23.003651 -0.00094609795 -0.048037978 -0.0076036274 0.052803311 -23.003651 0 30800 -23.003651 -23.003651 -0.008857701 0.025878944 -0.00077154273 -0.051680505 -23.003651 0 30900 -23.003651 -23.003651 0.0023266744 -0.00127301 0.0011500234 0.00710301 -23.003651 0 31000 -23.003651 -23.003651 -0.0016298765 -0.00033965774 -0.0010712985 -0.0034786734 -23.003651 0 31025 -23.003651 -23.003651 -5.710537e-06 1.181933e-06 6.9628893e-06 -2.5276433e-05 -23.003651 0 Loop time of 2.66885 on 1 procs for 726 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0012399326 -23.0036505644 -23.0036505644 Force two-norm initial, final = 0.267779 6.8227e-07 Force max component initial, final = 0.256513 1.63322e-07 Final line search alpha, max atom move = 0.5 8.16612e-08 Iterations, force evaluations = 726 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2082 | 2.2082 | 2.2082 | 0.0 | 82.74 Neigh | 0.12414 | 0.12414 | 0.12414 | 0.0 | 4.65 Comm | 0.082573 | 0.082573 | 0.082573 | 0.0 | 3.09 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.04 Other | | 0.2527 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 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 : 31025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31025 -23.020868 -23.020868 -84.505438 -22.609361 13.376721 -244.28368 -23.020868 0 31100 -23.023228 -23.023228 3.7345143 6.2668078 0.59629344 4.3404417 -23.023228 0 31200 -23.023279 -23.023279 -0.16367512 -0.12966637 -0.23461733 -0.12674166 -23.023279 0 31300 -23.023279 -23.023279 -0.39875132 -0.44351684 -0.48365187 -0.26908526 -23.023279 0 31400 -23.023279 -23.023279 0.034678377 0.0047018975 -0.01262985 0.11196308 -23.023279 0 31500 -23.023279 -23.023279 -0.07466418 -0.15534559 -0.094502544 0.025855592 -23.023279 0 31526 -23.023279 -23.023279 -0.00031082339 1.1576559e-05 0.0038875949 -0.0048316416 -23.023279 0 Loop time of 1.84663 on 1 procs for 501 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 = -23.0208675237 -23.023278926 -23.023278926 Force two-norm initial, final = 0.265466 9.47023e-06 Force max component initial, final = 0.252963 5.00384e-06 Final line search alpha, max atom move = 1 5.00384e-06 Iterations, force evaluations = 501 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4471 | 1.4471 | 1.4471 | 0.0 | 78.36 Neigh | 0.10304 | 0.10304 | 0.10304 | 0.0 | 5.58 Comm | 0.082385 | 0.082385 | 0.082385 | 0.0 | 4.46 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.04 Other | | 0.2132 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59850 ave 59850 max 59850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59850 Ave neighs/atom = 515.948 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 : 31526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31526 -23.039547 -23.039547 -79.933659 -35.508983 20.41978 -224.71178 -23.039547 0 31600 -23.041549 -23.041549 -0.69077337 0.081988422 -1.202271 -0.95203756 -23.041549 0 31700 -23.041583 -23.041583 -1.0117525 -0.54268774 -0.6397382 -1.8528314 -23.041583 0 31800 -23.041585 -23.041585 -1.0095713 -0.78466248 -0.67829051 -1.5657608 -23.041585 0 31900 -23.041587 -23.041587 -0.092266055 -0.4479594 0.029623903 0.14153734 -23.041587 0 32000 -23.041587 -23.041587 0.11293133 0.14844012 0.070381831 0.11997203 -23.041587 0 32100 -23.041587 -23.041587 -0.00023571601 -0.0019944198 0.010733312 -0.00944604 -23.041587 0 32200 -23.041587 -23.041587 0.0020742522 -0.00053468726 0.0015723322 0.0051851118 -23.041587 0 32300 -23.041587 -23.041587 0.003698204 0.0069787839 0.0014688651 0.002646963 -23.041587 0 32379 -23.041587 -23.041587 0.00019770121 4.9273082e-05 0.00032206654 0.00022176401 -23.041587 0 Loop time of 3.20484 on 1 procs for 853 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 = -23.0395471144 -23.041587229 -23.041587229 Force two-norm initial, final = 0.246682 4.10415e-07 Force max component initial, final = 0.232552 3.33098e-07 Final line search alpha, max atom move = 1 3.33098e-07 Iterations, force evaluations = 853 1705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5494 | 2.5494 | 2.5494 | 0.0 | 79.55 Neigh | 0.12728 | 0.12728 | 0.12728 | 0.0 | 3.97 Comm | 0.086195 | 0.086195 | 0.086195 | 0.0 | 2.69 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.00124 | 0.00124 | 0.00124 | 0.0 | 0.04 Other | | 0.4406 | | | 13.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59866 ave 59866 max 59866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59866 Ave neighs/atom = 516.086 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 : 32379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32379 -23.055079 -23.055079 -65.7848 -48.989336 32.531734 -180.8968 -23.055079 0 32400 -23.056224 -23.056224 -11.088292 -42.931233 4.085438 5.5809185 -23.056224 0 32500 -23.056393 -23.056393 -0.26884032 -1.818348 0.33645504 0.67537201 -23.056393 0 32600 -23.056395 -23.056395 -1.1560759 -0.13264299 -1.3591512 -1.9764336 -23.056395 0 32700 -23.056396 -23.056396 0.015186921 0.29028072 -0.51326438 0.26854442 -23.056396 0 32800 -23.056396 -23.056396 -0.23196209 -0.2324734 -0.37436499 -0.089047888 -23.056396 0 32900 -23.056396 -23.056396 -0.0019502781 -0.066672435 0.0098651477 0.050956453 -23.056396 0 33000 -23.056396 -23.056396 0.040058564 0.072706922 0.03939269 0.0080760795 -23.056396 0 33100 -23.056396 -23.056396 -0.00069716934 -0.0011156464 -0.0013558404 0.0003799788 -23.056396 0 33200 -23.056396 -23.056396 -1.4822626e-06 2.6892678e-06 -1.4442805e-06 -5.691775e-06 -23.056396 0 33223 -23.056396 -23.056396 1.390827e-07 8.0472424e-06 -1.515729e-05 7.5272961e-06 -23.056396 0 Loop time of 3.03085 on 1 procs for 844 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 = -23.0550787459 -23.056395986 -23.056395986 Force two-norm initial, final = 0.205011 1.94266e-08 Force max component initial, final = 0.187105 1.56683e-08 Final line search alpha, max atom move = 1 1.56683e-08 Iterations, force evaluations = 844 1687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.437 | 2.437 | 2.437 | 0.0 | 80.40 Neigh | 0.097301 | 0.097301 | 0.097301 | 0.0 | 3.21 Comm | 0.15139 | 0.15139 | 0.15139 | 0.0 | 4.99 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.0012536 | 0.0012536 | 0.0012536 | 0.0 | 0.04 Other | | 0.3437 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 33223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33223 -23.065183 -23.065183 -42.839709 -60.968694 46.501611 -114.05205 -23.065183 0 33300 -23.065704 -23.065704 -1.2790632 -2.2289424 0.49839218 -2.1066392 -23.065704 0 33400 -23.065709 -23.065709 0.030845803 -0.01559739 -0.2184847 0.3266195 -23.065709 0 33500 -23.065709 -23.065709 -0.065695526 -0.10428659 -0.05831291 -0.034487079 -23.065709 0 33600 -23.065709 -23.065709 6.9914158e-05 -0.00046341891 -0.00074057127 0.0014137327 -23.065709 0 33641 -23.065709 -23.065709 0.001017353 0.0018635651 -1.7741866e-06 0.0011902679 -23.065709 0 Loop time of 1.52227 on 1 procs for 418 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 = -23.0651825211 -23.0657088397 -23.0657088397 Force two-norm initial, final = 0.146819 2.51974e-06 Force max component initial, final = 0.117916 1.92653e-06 Final line search alpha, max atom move = 1 1.92653e-06 Iterations, force evaluations = 418 835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2226 | 1.2226 | 1.2226 | 0.0 | 80.31 Neigh | 0.056329 | 0.056329 | 0.056329 | 0.0 | 3.70 Comm | 0.060278 | 0.060278 | 0.060278 | 0.0 | 3.96 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.04 Other | | 0.1824 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33641 -23.068594 -23.068594 -13.659088 -63.279029 58.937341 -36.635575 -23.068594 0 33700 -23.068663 -23.068663 -0.045720069 0.089972209 -0.27927661 0.052144196 -23.068663 0 33800 -23.068663 -23.068663 -0.033745799 0.047973716 0.11425696 -0.26346807 -23.068663 0 33900 -23.068663 -23.068663 -0.00098345112 -0.00048761682 -0.001085476 -0.0013772605 -23.068663 0 33996 -23.068663 -23.068663 -3.9366283e-08 -7.7211678e-07 8.9312338e-07 -2.3910544e-07 -23.068663 0 Loop time of 1.30339 on 1 procs for 355 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.068594311 -23.0686628566 -23.0686628566 Force two-norm initial, final = 0.0978122 3.44557e-08 Force max component initial, final = 0.0654063 8.1489e-09 Final line search alpha, max atom move = 0.5 4.07445e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1351 | 1.1351 | 1.1351 | 0.0 | 87.09 Neigh | 0.007021 | 0.007021 | 0.007021 | 0.0 | 0.54 Comm | 0.026462 | 0.026462 | 0.026462 | 0.0 | 2.03 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.04 Other | | 0.1342 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 33996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33996 -23.067716 -23.067716 4.4872604 0.84220301 0.68252978 11.937048 -23.067716 0 34000 -23.067718 -23.067718 -7.8810939 -15.450588 -15.333354 7.1406599 -23.067718 0 34100 -23.067722 -23.067722 -0.0064434056 0.024815287 -0.082721025 0.03857552 -23.067722 0 34200 -23.067722 -23.067722 -0.0065874569 -0.014191614 -0.0027827317 -0.0027880252 -23.067722 0 34300 -23.067722 -23.067722 -5.3278561e-05 -7.3101958e-05 7.0634136e-06 -9.3797139e-05 -23.067722 0 34400 -23.067722 -23.067722 -1.5625711e-05 3.3972605e-05 -2.2340629e-05 -5.8509109e-05 -23.067722 0 34500 -23.067722 -23.067722 1.6679322e-08 3.8463572e-07 4.5727035e-08 -3.8032479e-07 -23.067722 0 34586 -23.067722 -23.067722 -5.4452666e-09 -1.0256003e-08 -2.3163984e-09 -3.7633983e-09 -23.067722 0 Loop time of 2.111 on 1 procs for 590 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 = -23.0677163664 -23.0677217326 -23.0677217326 Force two-norm initial, final = 0.0129946 1.18171e-11 Force max component initial, final = 0.0123374 1.06003e-11 Final line search alpha, max atom move = 1 1.06003e-11 Iterations, force evaluations = 590 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7996 | 1.7996 | 1.7996 | 0.0 | 85.25 Neigh | 0.013182 | 0.013182 | 0.013182 | 0.0 | 0.62 Comm | 0.075989 | 0.075989 | 0.075989 | 0.0 | 3.60 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.04 Other | | 0.2212 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34586 -23.064869 -23.064869 13.529416 -60.766565 65.298859 36.055955 -23.064869 0 34600 -23.064925 -23.064925 6.8438904 6.8962642 2.5279396 11.107467 -23.064925 0 34700 -23.064933 -23.064933 0.0020761533 0.023380872 -0.043487883 0.02633547 -23.064933 0 34800 -23.064933 -23.064933 -0.0065999349 -0.0079092844 -0.0045996801 -0.0072908401 -23.064933 0 34900 -23.064933 -23.064933 2.6575465e-05 -8.5542529e-06 1.6909023e-05 7.1371626e-05 -23.064933 0 34948 -23.064933 -23.064933 -7.2343712e-07 -4.89228e-07 -6.08983e-07 -1.0721004e-06 -23.064933 0 Loop time of 1.32118 on 1 procs for 362 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0648685297 -23.0649333125 -23.0649333125 Force two-norm initial, final = 0.100143 3.06439e-08 Force max component initial, final = 0.0674905 7.21573e-09 Final line search alpha, max atom move = 0.5 3.60787e-09 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1073 | 1.1073 | 1.1073 | 0.0 | 83.81 Neigh | 0.004982 | 0.004982 | 0.004982 | 0.0 | 0.38 Comm | 0.032102 | 0.032102 | 0.032102 | 0.0 | 2.43 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.04 Other | | 0.1761 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34948 -23.058369 -23.058369 31.496847 -53.94314 65.554544 82.879137 -23.058369 0 35000 -23.058616 -23.058616 4.8722373 11.619393 10.005342 -7.0080222 -23.058616 0 35100 -23.058626 -23.058626 0.29760515 0.87120581 -0.18683654 0.20844619 -23.058626 0 35200 -23.058626 -23.058626 0.17305847 0.6017573 0.10375357 -0.18633547 -23.058626 0 35300 -23.058627 -23.058627 0.28206085 0.22046054 0.11241473 0.5133073 -23.058627 0 35400 -23.058627 -23.058627 0.0013672867 -0.00030651159 -0.00044464253 0.0048530142 -23.058627 0 35500 -23.058627 -23.058627 0.0043927546 0.0043021661 0.0063706933 0.0025054043 -23.058627 0 35600 -23.058627 -23.058627 -1.2462109e-05 7.7001187e-05 -5.0657117e-05 -6.3730396e-05 -23.058627 0 35655 -23.058627 -23.058627 0.00029908813 0.00026001799 0.00028532868 0.00035191772 -23.058627 0 Loop time of 2.48204 on 1 procs for 707 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 = -23.0583692916 -23.0586268273 -23.0586268273 Force two-norm initial, final = 0.125604 5.41914e-07 Force max component initial, final = 0.0856671 3.63737e-07 Final line search alpha, max atom move = 1 3.63737e-07 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1449 | 2.1449 | 2.1449 | 0.0 | 86.41 Neigh | 0.026765 | 0.026765 | 0.026765 | 0.0 | 1.08 Comm | 0.079148 | 0.079148 | 0.079148 | 0.0 | 3.19 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.04 Other | | 0.2301 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 35655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35655 -23.050448 -23.050448 41.583879 -42.87609 61.049209 106.57852 -23.050448 0 35700 -23.050828 -23.050828 -0.47464712 0.29886199 -2.8186829 1.0958795 -23.050828 0 35800 -23.05084 -23.05084 -0.15558613 -0.060861033 -0.046882467 -0.35901489 -23.05084 0 35900 -23.05084 -23.05084 -0.025179307 0.096013045 0.10336183 -0.27491279 -23.05084 0 36000 -23.05084 -23.05084 -0.0207814 -0.05498488 0.005833081 -0.013192401 -23.05084 0 36100 -23.05084 -23.05084 0.019122807 0.011152831 0.001746288 0.044469301 -23.05084 0 36200 -23.05084 -23.05084 -0.0039379814 0.0030018419 -0.01058573 -0.0042300559 -23.05084 0 36300 -23.05084 -23.05084 7.5530162e-05 0.00067141451 -0.0013621607 0.00091733673 -23.05084 0 36372 -23.05084 -23.05084 2.7502375e-05 -4.0169099e-05 -3.8211926e-05 0.00016088815 -23.05084 0 Loop time of 2.53212 on 1 procs for 717 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0504476531 -23.0508403299 -23.0508403299 Force two-norm initial, final = 0.138738 4.95473e-07 Force max component initial, final = 0.110182 1.6632e-07 Final line search alpha, max atom move = 0.5 8.31602e-08 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.119 | 2.119 | 2.119 | 0.0 | 83.68 Neigh | 0.015287 | 0.015287 | 0.015287 | 0.0 | 0.60 Comm | 0.077034 | 0.077034 | 0.077034 | 0.0 | 3.04 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.04 Other | | 0.3196 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59898 ave 59898 max 59898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59898 Ave neighs/atom = 516.362 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36372 -23.04271 -23.04271 42.123254 -35.05943 52.50209 108.9271 -23.04271 0 36400 -23.043069 -23.043069 -4.0433093 1.4895021 -5.3226866 -8.2967434 -23.043069 0 36500 -23.043102 -23.043102 0.011706913 -0.39227443 0.38633034 0.041064832 -23.043102 0 36600 -23.043102 -23.043102 -0.032477572 0.052477968 -0.12995069 -0.019959993 -23.043102 0 36700 -23.043102 -23.043102 -0.0087116045 0.0064159541 -0.024737425 -0.0078133426 -23.043102 0 36800 -23.043102 -23.043102 0.010058837 -0.0047220937 -0.0029292756 0.037827879 -23.043102 0 36900 -23.043102 -23.043102 -2.5680898e-06 -0.00014487905 -0.0001222553 0.00025943008 -23.043102 0 36936 -23.043102 -23.043102 -0.00014290326 -3.3854902e-05 6.2811393e-05 -0.00045766626 -23.043102 0 Loop time of 1.98944 on 1 procs for 564 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 = -23.042710155 -23.0431021696 -23.0431021696 Force two-norm initial, final = 0.134569 5.33053e-07 Force max component initial, final = 0.112636 4.73229e-07 Final line search alpha, max atom move = 1 4.73229e-07 Iterations, force evaluations = 564 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7002 | 1.7002 | 1.7002 | 0.0 | 85.46 Neigh | 0.036381 | 0.036381 | 0.036381 | 0.0 | 1.83 Comm | 0.050113 | 0.050113 | 0.050113 | 0.0 | 2.52 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.04 Other | | 0.2018 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59860 ave 59860 max 59860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59860 Ave neighs/atom = 516.034 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 : 36936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36936 -23.036069 -23.036069 34.566137 -27.643533 39.911834 91.43011 -23.036069 0 37000 -23.036353 -23.036353 1.2721574 0.72350053 2.0380727 1.0548989 -23.036353 0 37100 -23.036359 -23.036359 0.039809948 0.13841482 0.0049124708 -0.023897449 -23.036359 0 37200 -23.036359 -23.036359 0.021178481 -0.044542426 0.10335998 0.0047178917 -23.036359 0 37300 -23.036359 -23.036359 0.0044197711 0.0084931481 0.0045384154 0.00022774982 -23.036359 0 37390 -23.036359 -23.036359 4.9772487e-05 8.4773985e-05 8.909263e-06 5.5634212e-05 -23.036359 0 Loop time of 1.63817 on 1 procs for 454 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0360690319 -23.036359236 -23.036359236 Force two-norm initial, final = 0.111047 2.41411e-07 Force max component initial, final = 0.0945658 8.77068e-08 Final line search alpha, max atom move = 0.5 4.38534e-08 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4026 | 1.4026 | 1.4026 | 0.0 | 85.62 Neigh | 0.033672 | 0.033672 | 0.033672 | 0.0 | 2.06 Comm | 0.042761 | 0.042761 | 0.042761 | 0.0 | 2.61 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.012962 | 0.012962 | 0.012962 | 0.0 | 0.79 Other | | 0.1461 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59828 ave 59828 max 59828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59828 Ave neighs/atom = 515.759 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 : 37390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37390 -23.031001 -23.031001 27.43835 -19.071563 30.169916 71.216698 -23.031001 0 37400 -23.031139 -23.031139 16.479036 11.686756 23.311461 14.438892 -23.031139 0 37500 -23.031173 -23.031173 0.62780222 0.14375852 -0.18437595 1.9240241 -23.031173 0 37600 -23.031175 -23.031175 0.26022266 -0.092932524 0.31057047 0.56303004 -23.031175 0 37700 -23.031175 -23.031175 0.0059550058 -0.023788858 0.035372499 0.0062813762 -23.031175 0 37800 -23.031175 -23.031175 0.0013159059 -0.00059593149 -0.00034952952 0.0048931788 -23.031175 0 37900 -23.031175 -23.031175 0.00020203161 0.00029976043 -3.5433959e-05 0.00034176835 -23.031175 0 38000 -23.031175 -23.031175 3.0797334e-06 2.5814296e-06 1.0880153e-06 5.5697554e-06 -23.031175 0 38100 -23.031175 -23.031175 -6.3686612e-10 -5.2409292e-12 -1.4690182e-09 -4.3633921e-10 -23.031175 0 38200 -23.031175 -23.031175 8.6950119e-10 3.741844e-09 9.7946887e-11 -1.2312873e-09 -23.031175 0 38300 -23.031175 -23.031175 -5.8913358e-11 -2.6581941e-10 -7.6899833e-10 8.5807767e-10 -23.031175 0 38312 -23.031175 -23.031175 1.6970558e-10 -7.819484e-10 6.1220775e-10 6.7885739e-10 -23.031175 0 Loop time of 3.34775 on 1 procs for 922 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 = -23.0310010347 -23.0311745406 -23.0311745406 Force two-norm initial, final = 0.0854382 1.26337e-12 Force max component initial, final = 0.0736737 8.09103e-13 Final line search alpha, max atom move = 1 8.09103e-13 Iterations, force evaluations = 922 1843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7524 | 2.7524 | 2.7524 | 0.0 | 82.22 Neigh | 0.05112 | 0.05112 | 0.05112 | 0.0 | 1.53 Comm | 0.10716 | 0.10716 | 0.10716 | 0.0 | 3.20 Output | 0.014761 | 0.014761 | 0.014761 | 0.0 | 0.44 Modify | 0.0013144 | 0.0013144 | 0.0013144 | 0.0 | 0.04 Other | | 0.421 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59788 ave 59788 max 59788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59788 Ave neighs/atom = 515.414 Neighbor list builds = 20 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 : 38312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38312 -23.027799 -23.027799 17.251801 -11.158378 17.730887 45.182893 -23.027799 0 38400 -23.027867 -23.027867 0.3166988 1.6424013 -1.3896326 0.6973277 -23.027867 0 38500 -23.02787 -23.02787 -0.07508971 0.26240947 0.49842024 -0.98609884 -23.02787 0 38600 -23.02787 -23.02787 0.3408303 0.52884513 -0.021802272 0.51544804 -23.02787 0 38700 -23.02787 -23.02787 0.023886562 0.0034876974 0.041294123 0.026877865 -23.02787 0 38800 -23.02787 -23.02787 0.0012182635 0.0019794842 -0.00019996103 0.0018752674 -23.02787 0 38900 -23.02787 -23.02787 9.2712793e-06 1.9094414e-05 3.9790421e-06 4.7403816e-06 -23.02787 0 39000 -23.02787 -23.02787 4.6551257e-09 8.5871143e-08 -2.6574833e-08 -4.5330933e-08 -23.02787 0 39031 -23.02787 -23.02787 -3.9546332e-10 5.4804999e-10 -5.8121243e-10 -1.1532275e-09 -23.02787 0 Loop time of 2.38783 on 1 procs for 719 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 = -23.0277991881 -23.0278701705 -23.0278701705 Force two-norm initial, final = 0.0534844 1.00313e-11 Force max component initial, final = 0.0467492 1.92073e-12 Final line search alpha, max atom move = 1 1.92073e-12 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9332 | 1.9332 | 1.9332 | 0.0 | 80.96 Neigh | 0.022454 | 0.022454 | 0.022454 | 0.0 | 0.94 Comm | 0.10068 | 0.10068 | 0.10068 | 0.0 | 4.22 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.04 Other | | 0.3304 | | | 13.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59764 ave 59764 max 59764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59764 Ave neighs/atom = 515.207 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 : 39031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39031 -23.026567 -23.026567 6.2748086 -5.1698089 6.619771 17.374464 -23.026567 0 39100 -23.026578 -23.026578 0.31755751 0.097190815 0.70709724 0.14838446 -23.026578 0 39200 -23.026578 -23.026578 0.027499393 0.047148827 0.028611715 0.0067376371 -23.026578 0 39300 -23.026578 -23.026578 0.012425314 0.0011139679 0.012684973 0.023477001 -23.026578 0 39392 -23.026578 -23.026578 -9.005076e-05 -4.2223902e-05 -6.6728289e-05 -0.00016120009 -23.026578 0 Loop time of 1.28089 on 1 procs for 361 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0265672663 -23.0265782212 -23.0265782212 Force two-norm initial, final = 0.0207457 1.06648e-06 Force max component initial, final = 0.0179786 2.26358e-07 Final line search alpha, max atom move = 0.5 1.13179e-07 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0558 | 1.0558 | 1.0558 | 0.0 | 82.43 Neigh | 0.0046182 | 0.0046182 | 0.0046182 | 0.0 | 0.36 Comm | 0.079954 | 0.079954 | 0.079954 | 0.0 | 6.24 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.04 Other | | 0.1399 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59732 ave 59732 max 59732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59732 Ave neighs/atom = 514.931 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 : 39392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39392 -23.027343 -23.027343 -4.0314077 1.7775601 -3.8702122 -10.001571 -23.027343 0 39400 -23.027346 -23.027346 0.43375361 1.5525575 0.92099265 -1.1722893 -23.027346 0 39500 -23.027347 -23.027347 0.048887547 0.19310981 -0.035579023 -0.010868148 -23.027347 0 39600 -23.027347 -23.027347 -0.047536492 -0.061458983 0.029621623 -0.11077212 -23.027347 0 39700 -23.027347 -23.027347 -0.010525739 -0.0069926442 -0.015762491 -0.008822081 -23.027347 0 39800 -23.027347 -23.027347 0.0042462256 0.0035116659 0.00095516398 0.0082718471 -23.027347 0 39900 -23.027347 -23.027347 -0.00037924281 0.00046561863 -0.004117903 0.002514556 -23.027347 0 40000 -23.027347 -23.027347 -0.0018682572 -0.0011287943 -0.0026979141 -0.0017780632 -23.027347 0 40100 -23.027347 -23.027347 2.1957638e-05 0.0016697534 -0.0021727834 0.00056890291 -23.027347 0 40121 -23.027347 -23.027347 9.4497097e-05 8.5417728e-05 9.523858e-05 0.00010283498 -23.027347 0 Loop time of 2.41547 on 1 procs for 729 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0273434462 -23.0273468631 -23.0273468631 Force two-norm initial, final = 0.0116571 4.12477e-07 Force max component initial, final = 0.0103497 1.06415e-07 Final line search alpha, max atom move = 0.5 5.32075e-08 Iterations, force evaluations = 729 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0226 | 2.0226 | 2.0226 | 0.0 | 83.74 Neigh | 0.0028262 | 0.0028262 | 0.0028262 | 0.0 | 0.12 Comm | 0.092845 | 0.092845 | 0.092845 | 0.0 | 3.84 Output | 0.012481 | 0.012481 | 0.012481 | 0.0 | 0.52 Modify | 0.0050042 | 0.0050042 | 0.0050042 | 0.0 | 0.21 Other | | 0.2797 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59708 ave 59708 max 59708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59708 Ave neighs/atom = 514.724 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40121 -23.030096 -23.030096 -14.118241 8.6775323 -14.16601 -36.866246 -23.030096 0 40200 -23.030143 -23.030143 0.74402771 -0.95164784 1.5230771 1.6606539 -23.030143 0 40300 -23.030144 -23.030144 -0.022112235 0.030663628 -0.091479331 -0.0055210033 -23.030144 0 40390 -23.030144 -23.030144 -0.00019790614 0.00092732368 -0.00017536283 -0.0013456793 -23.030144 0 Loop time of 0.983663 on 1 procs for 269 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 = -23.0300956434 -23.0301435596 -23.0301435596 Force two-norm initial, final = 0.0433741 1.77728e-06 Force max component initial, final = 0.0381487 1.39251e-06 Final line search alpha, max atom move = 1 1.39251e-06 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80229 | 0.80229 | 0.80229 | 0.0 | 81.56 Neigh | 0.027782 | 0.027782 | 0.027782 | 0.0 | 2.82 Comm | 0.045059 | 0.045059 | 0.045059 | 0.0 | 4.58 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.0082498 | 0.0082498 | 0.0082498 | 0.0 | 0.84 Other | | 0.1002 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59676 ave 59676 max 59676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59676 Ave neighs/atom = 514.448 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 : 40390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40390 -23.034743 -23.034743 -22.509985 17.391858 -24.206883 -60.714931 -23.034743 0 40400 -23.034849 -23.034849 -22.196022 0.28490187 -25.379996 -41.492971 -23.034849 0 40500 -23.034878 -23.034878 0.35257059 0.33997257 0.2746608 0.44307839 -23.034878 0 40600 -23.034878 -23.034878 0.33756892 0.17134779 0.017172646 0.82418631 -23.034878 0 40700 -23.034878 -23.034878 0.032961612 0.046177091 0.0041618929 0.048545851 -23.034878 0 40800 -23.034878 -23.034878 -0.008848775 -0.0032385131 -0.014299759 -0.0090080528 -23.034878 0 40900 -23.034878 -23.034878 0.00068282175 0.00044292867 -0.0022516401 0.0038571767 -23.034878 0 40981 -23.034878 -23.034878 -2.4361021e-05 -1.4491897e-05 -3.84591e-05 -2.0132067e-05 -23.034878 0 Loop time of 2.12752 on 1 procs for 591 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 = -23.0347432556 -23.0348778975 -23.0348778975 Force two-norm initial, final = 0.0725368 4.93976e-08 Force max component initial, final = 0.0628216 3.97891e-08 Final line search alpha, max atom move = 1 3.97891e-08 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7758 | 1.7758 | 1.7758 | 0.0 | 83.47 Neigh | 0.03323 | 0.03323 | 0.03323 | 0.0 | 1.56 Comm | 0.074004 | 0.074004 | 0.074004 | 0.0 | 3.48 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.04 Other | | 0.2434 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59668 ave 59668 max 59668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59668 Ave neighs/atom = 514.379 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 : 40981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40981 -23.041047 -23.041047 -30.318711 23.246756 -33.783144 -80.419743 -23.041047 0 41000 -23.041256 -23.041256 3.8607461 0.03362934 8.0341233 3.5144857 -23.041256 0 41100 -23.04129 -23.04129 -0.22695078 -0.48149558 0.1857999 -0.38515665 -23.04129 0 41200 -23.041291 -23.041291 -0.28603116 0.020249745 -0.52516837 -0.35317484 -23.041291 0 41300 -23.041291 -23.041291 -0.21218519 -0.17169618 -0.37776411 -0.087095298 -23.041291 0 41400 -23.041291 -23.041291 0.0046689701 0.0050386246 0.0057979915 0.0031702941 -23.041291 0 41500 -23.041291 -23.041291 4.1301697e-05 3.1415402e-05 4.6552526e-05 4.5937164e-05 -23.041291 0 41600 -23.041291 -23.041291 1.9188609e-07 -1.6855829e-07 -1.9764866e-08 7.6398141e-07 -23.041291 0 41700 -23.041291 -23.041291 5.0373321e-10 5.731499e-08 -4.458997e-08 -1.121382e-08 -23.041291 0 41800 -23.041291 -23.041291 5.222258e-09 4.3878595e-09 8.3700375e-09 2.9088771e-09 -23.041291 0 41812 -23.041291 -23.041291 1.1232033e-09 1.3325555e-09 2.5588522e-10 1.7811691e-09 -23.041291 0 Loop time of 3.02868 on 1 procs for 831 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 = -23.041046684 -23.0412908938 -23.0412908938 Force two-norm initial, final = 0.0968368 2.56097e-12 Force max component initial, final = 0.0831984 1.84278e-12 Final line search alpha, max atom move = 1 1.84278e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5766 | 2.5766 | 2.5766 | 0.0 | 85.07 Neigh | 0.046345 | 0.046345 | 0.046345 | 0.0 | 1.53 Comm | 0.10094 | 0.10094 | 0.10094 | 0.0 | 3.33 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0012596 | 0.0012596 | 0.0012596 | 0.0 | 0.04 Other | | 0.3033 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59708 ave 59708 max 59708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59708 Ave neighs/atom = 514.724 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 : 41812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41812 -23.048552 -23.048552 -35.494111 30.855847 -43.25063 -94.087549 -23.048552 0 41900 -23.048887 -23.048887 -2.7822482 -4.5375931 -2.2804749 -1.5286766 -23.048887 0 42000 -23.048893 -23.048893 0.063157594 0.096227699 -0.27110803 0.36435312 -23.048893 0 42100 -23.048894 -23.048894 -0.070742426 0.092829545 -0.10294949 -0.20210733 -23.048894 0 42200 -23.048894 -23.048894 0.024206411 0.12139461 -0.052292432 0.0035170596 -23.048894 0 42300 -23.048894 -23.048894 -0.00094540436 0.00047101381 -0.0012526441 -0.0020545828 -23.048894 0 42400 -23.048894 -23.048894 0.0006611592 -0.00037639683 0.0014309688 0.00092890564 -23.048894 0 42500 -23.048894 -23.048894 -3.8788903e-05 -5.2360854e-05 -3.4601001e-05 -2.9404854e-05 -23.048894 0 42522 -23.048894 -23.048894 -7.3780149e-09 9.62911e-07 -1.1047668e-06 1.1972175e-07 -23.048894 0 Loop time of 2.52736 on 1 procs for 710 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0485519307 -23.0488935838 -23.0488935838 Force two-norm initial, final = 0.115758 1.07122e-08 Force max component initial, final = 0.0973203 2.51885e-09 Final line search alpha, max atom move = 0.5 1.25942e-09 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0615 | 2.0615 | 2.0615 | 0.0 | 81.57 Neigh | 0.030828 | 0.030828 | 0.030828 | 0.0 | 1.22 Comm | 0.11671 | 0.11671 | 0.11671 | 0.0 | 4.62 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.04 Other | | 0.3172 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 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 : 42522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42522 -23.056481 -23.056481 -38.218796 38.287701 -51.988764 -100.95532 -23.056481 0 42600 -23.056861 -23.056861 0.97527956 1.4178936 0.6846598 0.82328529 -23.056861 0 42700 -23.056862 -23.056862 0.21766786 -0.086025967 0.46264084 0.27638871 -23.056862 0 42800 -23.056862 -23.056862 0.081480976 0.063404418 0.14787548 0.033163028 -23.056862 0 42900 -23.056863 -23.056863 0.020285 -0.011458899 0.038982651 0.033331249 -23.056863 0 43000 -23.056863 -23.056863 0.0015546259 0.003439327 0.0030809797 -0.0018564289 -23.056863 0 43006 -23.056863 -23.056863 0.0049439726 0.0049824312 0.0017988331 0.0080506535 -23.056863 0 Loop time of 1.72416 on 1 procs for 484 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 = -23.0564813957 -23.0568626042 -23.0568626042 Force two-norm initial, final = 0.127868 1.01301e-05 Force max component initial, final = 0.104401 8.32594e-06 Final line search alpha, max atom move = 1 8.32594e-06 Iterations, force evaluations = 484 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4144 | 1.4144 | 1.4144 | 0.0 | 82.03 Neigh | 0.062259 | 0.062259 | 0.062259 | 0.0 | 3.61 Comm | 0.054263 | 0.054263 | 0.054263 | 0.0 | 3.15 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.04 Other | | 0.1924 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 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 : 43006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43006 -23.063535 -23.063535 -32.393121 46.966924 -59.094562 -85.051725 -23.063535 0 43100 -23.063824 -23.063824 0.060035269 3.5219422 -1.7010176 -1.6408187 -23.063824 0 43200 -23.063827 -23.063827 0.35117396 0.61618123 0.15560852 0.28173212 -23.063827 0 43300 -23.063827 -23.063827 0.12031255 0.13525602 -0.069839358 0.295521 -23.063827 0 43400 -23.063827 -23.063827 -0.0049552943 -0.072846951 0.035042583 0.022938485 -23.063827 0 43500 -23.063827 -23.063827 0.00054301701 -0.019933353 0.025547154 -0.0039847502 -23.063827 0 43600 -23.063827 -23.063827 0.001134088 0.0017677928 0.00041483695 0.0012196343 -23.063827 0 43700 -23.063827 -23.063827 0.00019617079 0.00029645044 9.6614045e-05 0.00019544789 -23.063827 0 43718 -23.063827 -23.063827 4.9073681e-07 -6.1829268e-07 4.1708025e-07 1.6734229e-06 -23.063827 0 Loop time of 2.53686 on 1 procs for 712 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0635347287 -23.0638271236 -23.0638271236 Force two-norm initial, final = 0.120774 5.42469e-08 Force max component initial, final = 0.0879347 1.02005e-08 Final line search alpha, max atom move = 0.5 5.10025e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1519 | 2.1519 | 2.1519 | 0.0 | 84.83 Neigh | 0.031633 | 0.031633 | 0.031633 | 0.0 | 1.25 Comm | 0.073022 | 0.073022 | 0.073022 | 0.0 | 2.88 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.04 Other | | 0.2791 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 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 : 43718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43718 -23.06778 -23.06778 -18.801419 56.4218 -62.730234 -50.095824 -23.06778 0 43800 -23.067892 -23.067892 1.50289 1.1473694 1.8522763 1.5090243 -23.067892 0 43900 -23.067892 -23.067892 -0.010789737 -0.020594604 0.0044072683 -0.016181874 -23.067892 0 44000 -23.067892 -23.067892 -1.1551816e-06 7.1579907e-05 -0.00012761488 5.2569429e-05 -23.067892 0 44100 -23.067892 -23.067892 2.4249368e-05 1.8212579e-05 2.7221886e-05 2.7313638e-05 -23.067892 0 44200 -23.067892 -23.067892 1.6292995e-06 1.7691979e-06 1.8501435e-06 1.2685572e-06 -23.067892 0 44300 -23.067892 -23.067892 1.2627297e-07 -2.0357118e-08 2.8909661e-07 1.1007941e-07 -23.067892 0 44400 -23.067892 -23.067892 2.7150429e-08 3.7509581e-08 2.7781159e-08 1.6160547e-08 -23.067892 0 44431 -23.067892 -23.067892 -7.9517955e-09 -2.051298e-09 -1.943266e-10 -2.1609762e-08 -23.067892 0 Loop time of 2.52072 on 1 procs for 713 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 = -23.0677798454 -23.0678924912 -23.0678924912 Force two-norm initial, final = 0.102743 2.83142e-11 Force max component initial, final = 0.0648443 2.23388e-11 Final line search alpha, max atom move = 1 2.23388e-11 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1098 | 2.1098 | 2.1098 | 0.0 | 83.70 Neigh | 0.02469 | 0.02469 | 0.02469 | 0.0 | 0.98 Comm | 0.073036 | 0.073036 | 0.073036 | 0.0 | 2.90 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.04 Other | | 0.3119 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 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 : 44431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44431 -23.066991 -23.066991 4.2992786 63.298394 -61.717291 11.316733 -23.066991 0 44500 -23.067013 -23.067013 0.015718602 0.18042984 -0.093302897 -0.039971134 -23.067013 0 44600 -23.067013 -23.067013 -0.00068722962 -0.00058429081 -0.0018682716 0.00039087358 -23.067013 0 44626 -23.067013 -23.067013 -0.0012159937 -0.010843102 0.0040607239 0.0031343965 -23.067013 0 Loop time of 0.685966 on 1 procs for 195 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 = -23.0669911622 -23.0670132453 -23.0670132453 Force two-norm initial, final = 0.0921964 1.24885e-05 Force max component initial, final = 0.0654246 1.12046e-05 Final line search alpha, max atom move = 1 1.12046e-05 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61776 | 0.61776 | 0.61776 | 0.0 | 90.06 Neigh | 0.0028408 | 0.0028408 | 0.0028408 | 0.0 | 0.41 Comm | 0.016186 | 0.016186 | 0.016186 | 0.0 | 2.36 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.04 Other | | 0.04885 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 44626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44626 -23.059545 -23.059545 35.425669 66.013399 -54.840173 95.103782 -23.059545 0 44700 -23.059873 -23.059873 -0.70202459 0.5060951 0.59008057 -3.2022494 -23.059873 0 44800 -23.059878 -23.059878 1.2403424 0.50956939 1.5367521 1.6747058 -23.059878 0 44900 -23.059878 -23.059878 -0.16569367 -0.75097279 0.36110717 -0.10721539 -23.059878 0 45000 -23.059879 -23.059879 0.21910675 0.021331685 0.48740385 0.14858473 -23.059879 0 45100 -23.059879 -23.059879 -0.00042732064 0.0020714907 -0.0016755989 -0.0016778537 -23.059879 0 45200 -23.059879 -23.059879 -1.0602157e-06 5.8455242e-05 -6.0971775e-05 -6.6411334e-07 -23.059879 0 45300 -23.059879 -23.059879 9.1945536e-07 1.105259e-06 8.6647799e-07 7.8662907e-07 -23.059879 0 45348 -23.059879 -23.059879 4.0275815e-08 3.9042438e-08 4.3008553e-08 3.8776455e-08 -23.059879 0 Loop time of 2.50041 on 1 procs for 722 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0595445364 -23.0598786739 -23.0598786739 Force two-norm initial, final = 0.136028 1.4237e-10 Force max component initial, final = 0.0983006 4.44741e-11 Final line search alpha, max atom move = 0.5 2.2237e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.15 | 2.15 | 2.15 | 0.0 | 85.98 Neigh | 0.02929 | 0.02929 | 0.02929 | 0.0 | 1.17 Comm | 0.063762 | 0.063762 | 0.063762 | 0.0 | 2.55 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.04 Other | | 0.2562 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45348 -23.045606 -23.045606 67.52948 61.423927 -43.665574 184.83009 -23.045606 0 45400 -23.046715 -23.046715 8.8572207 2.4391045 12.913419 11.219139 -23.046715 0 45500 -23.046749 -23.046749 -0.52085482 -0.26551744 -0.6734963 -0.62355073 -23.046749 0 45600 -23.046749 -23.046749 -0.21415594 -0.1061239 -0.13639485 -0.39994905 -23.046749 0 45700 -23.046749 -23.046749 -0.12760268 1.1416878 -1.4890111 -0.035484686 -23.046749 0 45800 -23.046749 -23.046749 -0.019975752 0.013168608 -0.0049552686 -0.068140594 -23.046749 0 45900 -23.046749 -23.046749 -0.00027158862 -0.0013624021 -0.00079321249 0.0013408487 -23.046749 0 46000 -23.046749 -23.046749 0.00010483409 0.0004262143 0.00040174974 -0.00051346177 -23.046749 0 46054 -23.046749 -23.046749 -4.9505147e-08 -3.4142464e-06 3.4545935e-06 -1.8886256e-07 -23.046749 0 Loop time of 2.39743 on 1 procs for 706 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0456062633 -23.0467492825 -23.0467492825 Force two-norm initial, final = 0.214957 2.80261e-08 Force max component initial, final = 0.191079 6.7343e-09 Final line search alpha, max atom move = 0.5 3.36715e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0511 | 2.0511 | 2.0511 | 0.0 | 85.56 Neigh | 0.04511 | 0.04511 | 0.04511 | 0.0 | 1.88 Comm | 0.0747 | 0.0747 | 0.0747 | 0.0 | 3.12 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.04 Other | | 0.2253 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 46054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46054 -23.027258 -23.027258 93.10311 49.950055 -31.072206 260.43148 -23.027258 0 46100 -23.02926 -23.02926 2.5606837 8.1974072 -5.3324069 4.8170508 -23.02926 0 46200 -23.029354 -23.029354 -1.8516942 -5.8184611 -3.5255775 3.7889559 -23.029354 0 46300 -23.029362 -23.029362 -0.0054315525 0.63397631 -1.0132223 0.36295132 -23.029362 0 46400 -23.029362 -23.029362 0.19460783 0.605574 0.57913029 -0.6008808 -23.029362 0 46500 -23.029362 -23.029362 0.017573862 0.0060897206 0.0064327216 0.040199145 -23.029362 0 46580 -23.029362 -23.029362 0.00013163776 0.00056455526 0.00035293874 -0.00052258073 -23.029362 0 Loop time of 1.11132 on 1 procs for 526 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 = -23.0272580684 -23.0293621616 -23.0293621616 Force two-norm initial, final = 0.288419 1.11694e-06 Force max component initial, final = 0.269334 5.8417e-07 Final line search alpha, max atom move = 1 5.8417e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88384 | 0.88384 | 0.88384 | 0.0 | 79.53 Neigh | 0.062838 | 0.062838 | 0.062838 | 0.0 | 5.65 Comm | 0.046368 | 0.046368 | 0.046368 | 0.0 | 4.17 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.06 Other | | 0.1174 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 46580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46580 -23.007229 -23.007229 105.78019 34.699954 -20.184766 302.82537 -23.007229 0 46600 -23.009647 -23.009647 57.16302 55.845633 54.785001 60.858427 -23.009647 0 46700 -23.009943 -23.009943 5.6343112 6.3045279 9.930851 0.66755468 -23.009943 0 46800 -23.009952 -23.009952 -0.77839012 -3.2591804 1.4129009 -0.48889087 -23.009952 0 46900 -23.009956 -23.009956 -0.37328383 0.84009499 -2.1393351 0.17938862 -23.009956 0 47000 -23.009958 -23.009958 0.2011946 0.31508085 0.5461656 -0.25766265 -23.009958 0 47100 -23.009958 -23.009958 -0.00085957177 -0.010325212 0.0067010615 0.0010454352 -23.009958 0 47200 -23.009958 -23.009958 -0.00057977149 -7.3771961e-05 -0.0010922279 -0.00057331461 -23.009958 0 47286 -23.009958 -23.009958 -1.7189208e-06 -4.8233861e-06 -3.4925224e-07 1.5875753e-08 -23.009958 0 Loop time of 2.0144 on 1 procs for 706 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0072290517 -23.0099576046 -23.0099576046 Force two-norm initial, final = 0.330336 3.51035e-07 Force max component initial, final = 0.313336 9.17327e-08 Final line search alpha, max atom move = 0.5 4.58663e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6363 | 1.6363 | 1.6363 | 0.0 | 81.23 Neigh | 0.076587 | 0.076587 | 0.076587 | 0.0 | 3.80 Comm | 0.077053 | 0.077053 | 0.077053 | 0.0 | 3.83 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.05 Other | | 0.2233 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 56 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 : 47286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47286 -22.987538 -22.987538 109.43814 21.428466 -11.762382 318.64835 -22.987538 0 47300 -22.989963 -22.989963 -75.118007 -163.47891 -10.737572 -51.137544 -22.989963 0 47400 -22.990434 -22.990434 -0.52236861 -0.75908367 0.19732875 -1.0053509 -22.990434 0 47500 -22.990439 -22.990439 -0.38962094 -0.68527448 0.55810585 -1.0416942 -22.990439 0 47600 -22.990439 -22.990439 -0.10011626 -0.02510456 -0.55321303 0.2779688 -22.990439 0 47700 -22.990439 -22.990439 -0.0023403918 -0.01099664 0.0052373501 -0.0012618854 -22.990439 0 47800 -22.990439 -22.990439 -0.0025003693 -0.0027040808 -0.0015767039 -0.0032203233 -22.990439 0 47900 -22.990439 -22.990439 3.8937383e-05 -0.00016783261 0.00027235978 1.2284975e-05 -22.990439 0 47992 -22.990439 -22.990439 -3.7977764e-08 1.3153449e-05 -3.5198784e-06 -9.7475037e-06 -22.990439 0 Loop time of 2.65053 on 1 procs for 706 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9875378816 -22.9904391497 -22.9904391497 Force two-norm initial, final = 0.34533 3.816e-08 Force max component initial, final = 0.329904 1.36284e-08 Final line search alpha, max atom move = 0.5 6.81421e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1866 | 2.1866 | 2.1866 | 0.0 | 82.50 Neigh | 0.093379 | 0.093379 | 0.093379 | 0.0 | 3.52 Comm | 0.09192 | 0.09192 | 0.09192 | 0.0 | 3.47 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.04 Other | | 0.2774 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 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 : 47992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47992 -22.969344 -22.969344 102.40372 6.0577932 -6.5564961 307.70987 -22.969344 0 48000 -22.971206 -22.971206 -86.44307 -127.88538 -128.57407 -2.8697638 -22.971206 0 48100 -22.972013 -22.972013 -1.4479358 -1.4810995 -1.063332 -1.7993759 -22.972013 0 48200 -22.972016 -22.972016 0.62309304 0.73290958 -0.06069972 1.1970693 -22.972016 0 48300 -22.972016 -22.972016 -0.031831094 -0.058907487 -0.020942338 -0.015643458 -22.972016 0 48400 -22.972016 -22.972016 0.0025932241 -0.0033443361 0.049066739 -0.03794273 -22.972016 0 48500 -22.972016 -22.972016 0.0021769843 0.0048373883 0.0063145926 -0.0046210281 -22.972016 0 48600 -22.972016 -22.972016 -0.0017908744 -0.00039853766 -0.002740461 -0.0022336246 -22.972016 0 48700 -22.972016 -22.972016 1.4502028e-05 -0.00041301533 0.0004348179 2.1703514e-05 -22.972016 0 48713 -22.972016 -22.972016 -1.7409186e-05 -2.1141741e-05 -2.7595109e-05 -3.4907091e-06 -22.972016 0 Loop time of 2.6796 on 1 procs for 721 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9693436197 -22.9720162452 -22.9720162452 Force two-norm initial, final = 0.332616 1.40343e-07 Force max component initial, final = 0.318784 3.25142e-08 Final line search alpha, max atom move = 0.5 1.62571e-08 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1393 | 2.1393 | 2.1393 | 0.0 | 79.83 Neigh | 0.10939 | 0.10939 | 0.10939 | 0.0 | 4.08 Comm | 0.094952 | 0.094952 | 0.094952 | 0.0 | 3.54 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0010805 | 0.0010805 | 0.0010805 | 0.0 | 0.04 Other | | 0.3347 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 31 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 : 48713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48713 -22.953063 -22.953063 94.27892 -0.6375541 -3.0102564 286.48457 -22.953063 0 48800 -22.955331 -22.955331 7.5190142 2.8038685 5.6786773 14.074497 -22.955331 0 48900 -22.955349 -22.955349 0.37988878 -0.034557969 0.57234854 0.60187577 -22.955349 0 49000 -22.955349 -22.955349 0.10731678 0.24720959 0.040915546 0.033825205 -22.955349 0 49100 -22.955349 -22.955349 -0.0090844112 0.0067139851 -0.0040046938 -0.029962525 -22.955349 0 49166 -22.955349 -22.955349 -0.0091967314 -0.013348846 -0.013600624 -0.00064072493 -22.955349 0 Loop time of 1.75003 on 1 procs for 453 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 = -22.953063072 -22.9553494141 -22.9553494141 Force two-norm initial, final = 0.309277 2.04254e-05 Force max component initial, final = 0.296982 1.41066e-05 Final line search alpha, max atom move = 1 1.41066e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.422 | 1.422 | 1.422 | 0.0 | 81.26 Neigh | 0.084035 | 0.084035 | 0.084035 | 0.0 | 4.80 Comm | 0.056443 | 0.056443 | 0.056443 | 0.0 | 3.23 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.04 Other | | 0.1868 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 49166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49166 -22.938883 -22.938883 83.978831 -5.6563219 -1.0767387 258.66955 -22.938883 0 49200 -22.940586 -22.940586 -4.3959285 5.2173555 2.7849137 -21.190055 -22.940586 0 49300 -22.940723 -22.940723 -0.074628443 -0.11370532 -0.13368271 0.023502695 -22.940723 0 49400 -22.940724 -22.940724 1.0516589 1.1038061 1.3110283 0.74014243 -22.940724 0 49500 -22.940724 -22.940724 -0.0021135634 -0.00039737146 -0.00070967395 -0.0052336447 -22.940724 0 49600 -22.940724 -22.940724 0.00066281941 -0.00043227339 0.0034129877 -0.00099225609 -22.940724 0 49700 -22.940724 -22.940724 0.00072359742 0.0017507899 -0.0001708435 0.0005908459 -22.940724 0 49800 -22.940724 -22.940724 0.00041986677 0.00030287144 0.00060286646 0.00035386242 -22.940724 0 49900 -22.940724 -22.940724 -2.6406602e-05 -1.3814347e-06 4.3109301e-06 -8.2149303e-05 -22.940724 0 50000 -22.940724 -22.940724 -4.1889346e-08 -2.8172105e-08 -4.0717095e-08 -5.6778839e-08 -22.940724 0 50100 -22.940724 -22.940724 -1.4454253e-09 -3.600772e-09 2.7056572e-10 -1.0060697e-09 -22.940724 0 50114 -22.940724 -22.940724 -2.7064295e-10 4.2904118e-10 -1.1697069e-09 -7.1263112e-11 -22.940724 0 Loop time of 3.52279 on 1 procs for 948 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 = -22.9388829927 -22.9407242156 -22.9407242156 Force two-norm initial, final = 0.278968 1.80558e-12 Force max component initial, final = 0.26831 1.21391e-12 Final line search alpha, max atom move = 1 1.21391e-12 Iterations, force evaluations = 948 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8098 | 2.8098 | 2.8098 | 0.0 | 79.76 Neigh | 0.098033 | 0.098033 | 0.098033 | 0.0 | 2.78 Comm | 0.18636 | 0.18636 | 0.18636 | 0.0 | 5.29 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.0013938 | 0.0013938 | 0.0013938 | 0.0 | 0.04 Other | | 0.4269 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59678 ave 59678 max 59678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59678 Ave neighs/atom = 514.466 Neighbor list builds = 31 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50114 -22.926797 -22.926797 71.647435 -8.8667404 -0.14796228 223.95701 -22.926797 0 50200 -22.928174 -22.928174 2.6771745 0.31791217 4.4747878 3.2388236 -22.928174 0 50300 -22.928194 -22.928194 0.51745349 1.4944208 -0.11656577 0.1745054 -22.928194 0 50400 -22.928194 -22.928194 0.19166164 0.12849078 0.49754549 -0.051051339 -22.928194 0 50479 -22.928194 -22.928194 0.0020285186 0.0059955357 0.00092861037 -0.0008385904 -22.928194 0 Loop time of 1.23705 on 1 procs for 365 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 = -22.9267971148 -22.9281941963 -22.9281941963 Force two-norm initial, final = 0.24161 8.32047e-06 Force max component initial, final = 0.232434 6.22595e-06 Final line search alpha, max atom move = 1 6.22595e-06 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0377 | 1.0377 | 1.0377 | 0.0 | 83.89 Neigh | 0.068159 | 0.068159 | 0.068159 | 0.0 | 5.51 Comm | 0.03779 | 0.03779 | 0.03779 | 0.0 | 3.05 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.04 Other | | 0.09283 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59635 ave 59635 max 59635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59635 Ave neighs/atom = 514.095 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 : 50479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50479 -22.916678 -22.916678 59.536348 -10.800566 0.4045517 189.00506 -22.916678 0 50500 -22.917579 -22.917579 2.6906498 4.6507597 3.3006017 0.12058795 -22.917579 0 50600 -22.917685 -22.917685 2.6862001 2.8212044 2.037546 3.19985 -22.917685 0 50700 -22.917686 -22.917686 0.11315823 0.1034319 0.13594003 0.10010277 -22.917686 0 50800 -22.917686 -22.917686 0.067467748 -0.012985347 0.097940431 0.11744816 -22.917686 0 50900 -22.917686 -22.917686 -0.066467122 -0.030531107 -0.083379502 -0.085490757 -22.917686 0 51000 -22.917686 -22.917686 -0.0011641031 -0.0020091243 -0.00088288036 -0.00060030469 -22.917686 0 51100 -22.917686 -22.917686 -2.5004181e-05 -2.6843506e-05 -3.5967497e-05 -1.2201539e-05 -22.917686 0 51185 -22.917686 -22.917686 3.0804062e-08 5.9556743e-07 -6.6846761e-07 1.6531236e-07 -22.917686 0 Loop time of 1.68532 on 1 procs for 706 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9166778582 -22.917686353 -22.917686353 Force two-norm initial, final = 0.204028 7.21366e-09 Force max component initial, final = 0.196257 1.44219e-09 Final line search alpha, max atom move = 0.5 7.21094e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3972 | 1.3972 | 1.3972 | 0.0 | 82.90 Neigh | 0.086911 | 0.086911 | 0.086911 | 0.0 | 5.16 Comm | 0.040206 | 0.040206 | 0.040206 | 0.0 | 2.39 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.05 Other | | 0.16 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59516 ave 59516 max 59516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59516 Ave neighs/atom = 513.069 Neighbor list builds = 29 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 : 51185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51185 -22.908416 -22.908416 47.926831 -11.434082 0.18505137 155.02952 -22.908416 0 51200 -22.908995 -22.908995 2.3381141 57.114246 -29.282445 -20.817459 -22.908995 0 51300 -22.909101 -22.909101 0.49069181 -1.4205569 0.50108456 2.3915478 -22.909101 0 51400 -22.909103 -22.909103 0.50646164 0.35995135 -0.062034445 1.221468 -22.909103 0 51500 -22.909103 -22.909103 -0.25030035 -0.47917649 -0.38563843 0.11391388 -22.909103 0 51600 -22.909103 -22.909103 -0.069499951 -0.025992988 -0.16751204 -0.014994827 -22.909103 0 51700 -22.909103 -22.909103 -0.0012994996 -0.00051239343 -0.0034267917 4.0686371e-05 -22.909103 0 51800 -22.909103 -22.909103 -0.00037081293 0.0012857144 -0.00051028074 -0.0018878725 -22.909103 0 51900 -22.909103 -22.909103 8.4818059e-05 0.0002013257 5.858034e-05 -5.4518621e-06 -22.909103 0 52000 -22.909103 -22.909103 1.3532681e-05 2.3573134e-05 7.5368923e-07 1.6271219e-05 -22.909103 0 52100 -22.909103 -22.909103 4.0888981e-08 6.0268691e-08 1.4580826e-08 4.7817425e-08 -22.909103 0 52182 -22.909103 -22.909103 -5.8298921e-10 1.744403e-09 -1.5208256e-09 -1.9725451e-09 -22.909103 0 Loop time of 1.88872 on 1 procs for 997 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 = -22.9084157974 -22.9091029884 -22.9091029884 Force two-norm initial, final = 0.167479 3.19285e-12 Force max component initial, final = 0.161048 2.04912e-12 Final line search alpha, max atom move = 1 2.04912e-12 Iterations, force evaluations = 997 1993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6037 | 1.6037 | 1.6037 | 0.0 | 84.91 Neigh | 0.027809 | 0.027809 | 0.027809 | 0.0 | 1.47 Comm | 0.083141 | 0.083141 | 0.083141 | 0.0 | 4.40 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.01 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.06 Other | | 0.1726 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59532 ave 59532 max 59532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59532 Ave neighs/atom = 513.207 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 : 52182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52182 -22.901911 -22.901911 37.629573 -10.088744 0.56336183 122.4141 -22.901911 0 52200 -22.902287 -22.902287 -6.0459462 -16.916735 -15.94319 14.722086 -22.902287 0 52300 -22.902345 -22.902345 0.18933688 0.40585008 -0.13003718 0.29219775 -22.902345 0 52400 -22.902346 -22.902346 0.00087054672 0.0055448666 0.0018992415 -0.004832468 -22.902346 0 52500 -22.902346 -22.902346 0.0017754306 0.00077830285 0.0028875505 0.0016604383 -22.902346 0 52600 -22.902346 -22.902346 -6.3027633e-05 2.8151172e-05 -0.00016433325 -5.290082e-05 -22.902346 0 52700 -22.902346 -22.902346 6.0563015e-06 1.2388907e-05 7.753766e-07 5.004621e-06 -22.902346 0 52800 -22.902346 -22.902346 -3.5601989e-06 1.190867e-05 -2.0596558e-05 -1.9927083e-06 -22.902346 0 52900 -22.902346 -22.902346 7.642049e-09 -2.1367108e-09 2.4457955e-08 6.0490299e-10 -22.902346 0 52906 -22.902346 -22.902346 3.7005404e-09 2.5873695e-07 -2.4540832e-07 -2.2270073e-09 -22.902346 0 Loop time of 1.98108 on 1 procs for 724 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9019113303 -22.9023456759 -22.9023456759 Force two-norm initial, final = 0.132298 1.04106e-09 Force max component initial, final = 0.127212 2.73451e-10 Final line search alpha, max atom move = 0.5 1.36725e-10 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7034 | 1.7034 | 1.7034 | 0.0 | 85.98 Neigh | 0.02632 | 0.02632 | 0.02632 | 0.0 | 1.33 Comm | 0.047245 | 0.047245 | 0.047245 | 0.0 | 2.38 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.04 Other | | 0.2031 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59564 ave 59564 max 59564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59564 Ave neighs/atom = 513.483 Neighbor list builds = 22 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 : 52906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52906 -22.897063 -22.897063 28.118617 -7.3761031 0.4564016 91.275552 -22.897063 0 53000 -22.897307 -22.897307 0.74922323 0.65356074 -0.027971214 1.6220802 -22.897307 0 53100 -22.897308 -22.897308 0.0047886561 0.0086998549 0.003476796 0.0021893174 -22.897308 0 53200 -22.897308 -22.897308 0.0029547387 0.005850879 0.0019900629 0.0010232742 -22.897308 0 53300 -22.897308 -22.897308 -0.00014983657 -0.00019189083 0.00071093021 -0.00096854908 -22.897308 0 53385 -22.897308 -22.897308 8.8856746e-07 3.3657175e-07 6.9824024e-06 -4.6532717e-06 -22.897308 0 Loop time of 1.42423 on 1 procs for 479 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 = -22.8970630785 -22.8973076075 -22.8973076075 Force two-norm initial, final = 0.0986036 1.02124e-08 Force max component initial, final = 0.0948804 7.25962e-09 Final line search alpha, max atom move = 1 7.25962e-09 Iterations, force evaluations = 479 957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2003 | 1.2003 | 1.2003 | 0.0 | 84.28 Neigh | 0.024527 | 0.024527 | 0.024527 | 0.0 | 1.72 Comm | 0.048199 | 0.048199 | 0.048199 | 0.0 | 3.38 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.04 Other | | 0.1506 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59548 ave 59548 max 59548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59548 Ave neighs/atom = 513.345 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 : 53385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53385 -22.893811 -22.893811 18.028746 -5.958469 0.50662245 59.538084 -22.893811 0 53400 -22.893904 -22.893904 -17.047612 -17.107183 -12.963257 -21.072397 -22.893904 0 53500 -22.89392 -22.89392 -0.69362783 -0.9699326 -1.4128775 0.30192658 -22.89392 0 53600 -22.89392 -22.89392 0.15294415 0.18511767 0.20332384 0.070390928 -22.89392 0 53700 -22.89392 -22.89392 0.019270146 0.011062745 0.0036225209 0.043125172 -22.89392 0 53800 -22.89392 -22.89392 0.0011947498 -0.0021397326 0.0056471752 7.6806878e-05 -22.89392 0 53900 -22.89392 -22.89392 -2.0557565e-05 -2.7683589e-06 -3.7235946e-05 -2.1668389e-05 -22.89392 0 54000 -22.89392 -22.89392 -8.8687031e-06 -5.5865063e-06 -1.4413292e-05 -6.6063114e-06 -22.89392 0 54040 -22.89392 -22.89392 -1.3294506e-06 -9.7529595e-06 4.3712983e-06 1.3933093e-06 -22.89392 0 Loop time of 2.03526 on 1 procs for 655 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.8938105738 -22.8939199268 -22.8939199268 Force two-norm initial, final = 0.0645193 1.19694e-08 Force max component initial, final = 0.0619033 1.0142e-08 Final line search alpha, max atom move = 1 1.0142e-08 Iterations, force evaluations = 655 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7532 | 1.7532 | 1.7532 | 0.0 | 86.14 Neigh | 0.024442 | 0.024442 | 0.024442 | 0.0 | 1.20 Comm | 0.069715 | 0.069715 | 0.069715 | 0.0 | 3.43 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.04 Other | | 0.187 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59524 ave 59524 max 59524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59524 Ave neighs/atom = 513.138 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 : 54040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54040 -22.892103 -22.892103 9.6269198 -3.0967758 0.21180798 31.765727 -22.892103 0 54100 -22.892133 -22.892133 0.37316046 0.98565593 0.33347664 -0.19965119 -22.892133 0 54200 -22.892134 -22.892134 -0.021958786 -0.0966197 0.14030464 -0.1095613 -22.892134 0 54300 -22.892134 -22.892134 -0.028323543 -0.076222412 0.038028484 -0.046776702 -22.892134 0 54398 -22.892134 -22.892134 2.4844443e-06 -6.0212912e-05 6.5616942e-05 2.0493032e-06 -22.892134 0 Loop time of 1.05852 on 1 procs for 358 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.8921027449 -22.8921336818 -22.8921336818 Force two-norm initial, final = 0.0343765 3.63584e-07 Force max component initial, final = 0.0330325 1.00546e-07 Final line search alpha, max atom move = 0.5 5.02728e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90555 | 0.90555 | 0.90555 | 0.0 | 85.55 Neigh | 0.014805 | 0.014805 | 0.014805 | 0.0 | 1.40 Comm | 0.018233 | 0.018233 | 0.018233 | 0.0 | 1.72 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.03 Other | | 0.1195 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 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 : 54398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54398 -22.891913 -22.891913 1.2041836 0.75792953 -1.095119 3.9497402 -22.891913 0 54400 -22.891913 -22.891913 0.28674782 0.48402371 0.69186354 -0.31564378 -22.891913 0 54500 -22.891914 -22.891914 -0.0070427601 -0.0051251007 -0.021573406 0.0055702267 -22.891914 0 54600 -22.891914 -22.891914 -0.00057611321 -0.00082766573 -2.2908886e-05 -0.000877765 -22.891914 0 54700 -22.891914 -22.891914 -1.3036762e-06 -1.7466044e-06 -5.5905305e-06 3.4261064e-06 -22.891914 0 54800 -22.891914 -22.891914 2.3433262e-07 1.5370601e-06 9.7760627e-08 -9.3182292e-07 -22.891914 0 54900 -22.891914 -22.891914 -1.6574571e-08 -1.0240788e-08 7.8897087e-08 -1.1838001e-07 -22.891914 0 54984 -22.891914 -22.891914 -2.4248426e-10 1.7819138e-09 2.6664376e-11 -2.536031e-09 -22.891914 0 Loop time of 1.69558 on 1 procs for 586 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 = -22.8919132783 -22.8919137642 -22.8919137642 Force two-norm initial, final = 0.00447296 4.44555e-12 Force max component initial, final = 0.00410758 2.63738e-12 Final line search alpha, max atom move = 1 2.63738e-12 Iterations, force evaluations = 586 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4529 | 1.4529 | 1.4529 | 0.0 | 85.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054837 | 0.054837 | 0.054837 | 0.0 | 3.23 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.04 Other | | 0.187 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59534 ave 59534 max 59534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59534 Ave neighs/atom = 513.224 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 : 54984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54984 -22.893228 -22.893228 -7.1412399 2.0278233 -0.11315605 -23.338387 -22.893228 0 55000 -22.893241 -22.893241 0.75690436 0.074346344 2.8357728 -0.63940604 -22.893241 0 55100 -22.893245 -22.893245 -1.0154083 -1.1192811 -0.60277158 -1.3241723 -22.893245 0 55200 -22.893245 -22.893245 0.013471319 -0.12177702 0.00087354681 0.16131743 -22.893245 0 55300 -22.893245 -22.893245 0.032391973 -0.0034519199 -0.0042959462 0.10492378 -22.893245 0 55400 -22.893245 -22.893245 0.010451195 0.017960347 0.0011259167 0.012267321 -22.893245 0 55500 -22.893245 -22.893245 -0.0027416496 -0.0014834095 -0.0034870365 -0.0032545028 -22.893245 0 55600 -22.893245 -22.893245 2.8427489e-05 0.00048763143 9.0027815e-05 -0.00049237678 -22.893245 0 55700 -22.893245 -22.893245 -4.3692535e-05 -1.3936968e-05 -7.3744508e-05 -4.339613e-05 -22.893245 0 55800 -22.893245 -22.893245 -6.6128348e-06 -1.9282992e-05 -6.1169487e-07 5.6182564e-08 -22.893245 0 55900 -22.893245 -22.893245 -8.9656101e-07 6.3045761e-07 -2.5042489e-06 -8.1589173e-07 -22.893245 0 55937 -22.893245 -22.893245 4.7175318e-07 1.2814691e-06 -2.8086341e-07 4.1465381e-07 -22.893245 0 Loop time of 2.42381 on 1 procs for 953 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 = -22.8932279199 -22.8932450534 -22.8932450534 Force two-norm initial, final = 0.0252182 1.49308e-09 Force max component initial, final = 0.0242713 1.33261e-09 Final line search alpha, max atom move = 1 1.33261e-09 Iterations, force evaluations = 953 1905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0851 | 2.0851 | 2.0851 | 0.0 | 86.03 Neigh | 0.0026839 | 0.0026839 | 0.0026839 | 0.0 | 0.11 Comm | 0.11739 | 0.11739 | 0.11739 | 0.0 | 4.84 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0027573 | 0.0027573 | 0.0027573 | 0.0 | 0.11 Other | | 0.2156 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55937 -22.896078 -22.896078 -15.540853 3.7948496 -0.85664571 -49.560763 -22.896078 0 56000 -22.896157 -22.896157 -4.9077245 -7.0555691 -2.6729822 -4.9946221 -22.896157 0 56100 -22.896158 -22.896158 -0.041060523 -0.05249963 -0.072512182 0.0018302429 -22.896158 0 56200 -22.896158 -22.896158 -0.0025999336 -0.0063437311 3.69277e-05 -0.0014929973 -22.896158 0 56292 -22.896158 -22.896158 -2.6038701e-06 -0.00017817697 0.00012784595 4.2519415e-05 -22.896158 0 Loop time of 1.05615 on 1 procs for 355 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.8960780402 -22.896158021 -22.896158021 Force two-norm initial, final = 0.0535572 8.98461e-07 Force max component initial, final = 0.0515387 1.85262e-07 Final line search alpha, max atom move = 0.5 9.26311e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84126 | 0.84126 | 0.84126 | 0.0 | 79.65 Neigh | 0.030355 | 0.030355 | 0.030355 | 0.0 | 2.87 Comm | 0.051696 | 0.051696 | 0.051696 | 0.0 | 4.89 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.04 Other | | 0.1324 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59542 ave 59542 max 59542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59542 Ave neighs/atom = 513.293 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 : 56292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56292 -22.900522 -22.900522 -23.367612 6.4931806 -0.83353623 -75.76248 -22.900522 0 56300 -22.90065 -22.90065 -2.559719 -2.8710608 2.3983879 -7.2064841 -22.90065 0 56400 -22.900712 -22.900712 0.74583116 0.069110862 1.7950956 0.37328703 -22.900712 0 56500 -22.900712 -22.900712 0.10581759 0.16274094 0.053087264 0.10162457 -22.900712 0 56600 -22.900712 -22.900712 0.0076745548 0.01848617 0.00097839823 0.0035590957 -22.900712 0 56700 -22.900712 -22.900712 -0.0024710627 -0.0045756526 -9.754758e-06 -0.0028277808 -22.900712 0 56800 -22.900712 -22.900712 0.00048218074 0.0015951381 0.00018407112 -0.00033266698 -22.900712 0 56900 -22.900712 -22.900712 7.0416497e-05 -0.00011100367 0.00021779615 0.00010445702 -22.900712 0 56986 -22.900712 -22.900712 -1.5911784e-05 -2.3404166e-05 -7.3609033e-06 -1.6970284e-05 -22.900712 0 Loop time of 2.14468 on 1 procs for 694 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 = -22.9005221164 -22.9007116825 -22.9007116825 Force two-norm initial, final = 0.0819059 3.3892e-08 Force max component initial, final = 0.0787758 2.43297e-08 Final line search alpha, max atom move = 1 2.43297e-08 Iterations, force evaluations = 694 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7891 | 1.7891 | 1.7891 | 0.0 | 83.42 Neigh | 0.01598 | 0.01598 | 0.01598 | 0.0 | 0.75 Comm | 0.097266 | 0.097266 | 0.097266 | 0.0 | 4.54 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.04 Other | | 0.2413 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 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 : 56986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56986 -22.906614 -22.906614 -31.715805 7.6748431 -0.59660333 -102.22566 -22.906614 0 57000 -22.906895 -22.906895 -9.049024 -3.5671604 -35.367386 11.787475 -22.906895 0 57100 -22.906962 -22.906962 0.2358741 -0.32836348 0.39933228 0.63665351 -22.906962 0 57200 -22.906962 -22.906962 0.057085811 0.17001294 -0.01872517 0.01996966 -22.906962 0 57300 -22.906962 -22.906962 0.0079870245 -0.017211246 0.027303527 0.013868794 -22.906962 0 57400 -22.906962 -22.906962 1.9452924e-05 6.277224e-05 3.1129236e-05 -3.5542704e-05 -22.906962 0 57500 -22.906962 -22.906962 2.5734908e-05 1.4660041e-05 1.6683495e-05 4.5861189e-05 -22.906962 0 57592 -22.906962 -22.906962 -7.5615896e-07 8.8653292e-07 1.6377525e-06 -4.7927623e-06 -22.906962 0 Loop time of 1.93853 on 1 procs for 606 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 = -22.9066136008 -22.9069623541 -22.9069623541 Force two-norm initial, final = 0.110386 5.70224e-09 Force max component initial, final = 0.10627 4.98235e-09 Final line search alpha, max atom move = 1 4.98235e-09 Iterations, force evaluations = 606 1211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6772 | 1.6772 | 1.6772 | 0.0 | 86.52 Neigh | 0.049249 | 0.049249 | 0.049249 | 0.0 | 2.54 Comm | 0.06527 | 0.06527 | 0.06527 | 0.0 | 3.37 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.04 Other | | 0.1458 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59472 ave 59472 max 59472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59472 Ave neighs/atom = 512.69 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 : 57592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57592 -22.91444 -22.91444 -39.409504 9.2645553 0.063357044 -127.55642 -22.91444 0 57600 -22.914814 -22.914814 -4.3166258 -4.5490906 5.06092 -13.461707 -22.914814 0 57700 -22.914996 -22.914996 -0.30703732 -0.066035554 -0.50246301 -0.35261339 -22.914996 0 57800 -22.914996 -22.914996 0.34188083 0.080664117 0.33681907 0.6081593 -22.914996 0 57900 -22.914996 -22.914996 0.0069424228 0.010918315 -0.00039780556 0.010306759 -22.914996 0 58000 -22.914996 -22.914996 -0.00062078979 0.0052561412 -0.0096949209 0.0025764103 -22.914996 0 58073 -22.914996 -22.914996 -3.9406225e-07 -8.5686201e-07 -8.2576047e-07 5.0043574e-07 -22.914996 0 Loop time of 1.54416 on 1 procs for 481 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9144401811 -22.9149960443 -22.9149960443 Force two-norm initial, final = 0.137752 1.14277e-08 Force max component initial, final = 0.132567 3.01339e-09 Final line search alpha, max atom move = 0.5 1.50669e-09 Iterations, force evaluations = 481 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2448 | 1.2448 | 1.2448 | 0.0 | 80.61 Neigh | 0.037285 | 0.037285 | 0.037285 | 0.0 | 2.41 Comm | 0.10658 | 0.10658 | 0.10658 | 0.0 | 6.90 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.04 Other | | 0.1548 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59503 ave 59503 max 59503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59503 Ave neighs/atom = 512.957 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 : 58073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58073 -22.924111 -22.924111 -48.09377 9.2888269 -0.70675176 -152.86338 -22.924111 0 58100 -22.924867 -22.924867 1.8360957 2.2028857 2.2699362 1.0354653 -22.924867 0 58200 -22.924927 -22.924927 0.086736328 -0.09014736 0.089537773 0.26081857 -22.924927 0 58300 -22.924928 -22.924928 0.051768516 0.11563406 0.045533848 -0.0058623633 -22.924928 0 58328 -22.924928 -22.924928 -0.0076391654 -0.0073716739 -0.008725148 -0.0068206743 -22.924928 0 Loop time of 0.811753 on 1 procs for 255 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 = -22.9241108929 -22.924927676 -22.924927676 Force two-norm initial, final = 0.164999 1.81362e-05 Force max component initial, final = 0.158814 9.06148e-06 Final line search alpha, max atom move = 1 9.06148e-06 Iterations, force evaluations = 255 509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59921 | 0.59921 | 0.59921 | 0.0 | 73.82 Neigh | 0.048933 | 0.048933 | 0.048933 | 0.0 | 6.03 Comm | 0.060211 | 0.060211 | 0.060211 | 0.0 | 7.42 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.01 Modify | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.04 Other | | 0.103 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59534 ave 59534 max 59534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59534 Ave neighs/atom = 513.224 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 : 58328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58328 -22.935733 -22.935733 -56.288001 8.4815079 0.08351631 -177.42903 -22.935733 0 58400 -22.936837 -22.936837 -3.2297848 -7.8325885 -8.0208252 6.1640592 -22.936837 0 58500 -22.936858 -22.936858 -0.20794213 -0.38130492 -0.25594088 0.013419411 -22.936858 0 58600 -22.936858 -22.936858 0.15903946 -0.15520233 0.25864377 0.37367695 -22.936858 0 58700 -22.936858 -22.936858 -0.029809406 -0.051782236 -0.040746814 0.0031008311 -22.936858 0 58800 -22.936858 -22.936858 0.00070169643 -0.0051181875 0.001105312 0.0061179648 -22.936858 0 58801 -22.936858 -22.936858 -0.0023264544 -0.0026028438 -0.001674017 -0.0027025025 -22.936858 0 Loop time of 1.5292 on 1 procs for 473 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 = -22.9357328012 -22.9368581434 -22.9368581434 Force two-norm initial, final = 0.191444 4.88449e-06 Force max component initial, final = 0.18426 2.80656e-06 Final line search alpha, max atom move = 1 2.80656e-06 Iterations, force evaluations = 473 945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2644 | 1.2644 | 1.2644 | 0.0 | 82.68 Neigh | 0.072813 | 0.072813 | 0.072813 | 0.0 | 4.76 Comm | 0.041822 | 0.041822 | 0.041822 | 0.0 | 2.73 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.04 Other | | 0.1495 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59582 ave 59582 max 59582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59582 Ave neighs/atom = 513.638 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 : 58801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58801 -22.949376 -22.949376 -64.868447 5.866066 0.46316964 -200.93458 -22.949376 0 58900 -22.950847 -22.950847 0.86782275 0.56174998 1.138941 0.90277733 -22.950847 0 59000 -22.950854 -22.950854 -0.47779343 0.15675448 -1.3119588 -0.27817595 -22.950854 0 59100 -22.950855 -22.950855 -0.10658981 -0.29764505 0.042452886 -0.064577259 -22.950855 0 59200 -22.950856 -22.950856 0.11360492 0.13707971 0.084778121 0.11895695 -22.950856 0 59300 -22.950856 -22.950856 0.045525142 0.13476549 0.03699444 -0.035184506 -22.950856 0 59400 -22.950856 -22.950856 0.045854262 0.032313151 0.038210261 0.067039375 -22.950856 0 59500 -22.950856 -22.950856 0.047272885 0.037442624 0.058409929 0.045966101 -22.950856 0 59600 -22.950856 -22.950856 1.0246142e-05 0.00013014815 0.00015664172 -0.00025605145 -22.950856 0 59700 -22.950856 -22.950856 -3.7319932e-05 0.00010024577 -0.00022637349 1.4167918e-05 -22.950856 0 59800 -22.950856 -22.950856 -2.6156668e-06 -4.0480044e-06 -1.2687821e-06 -2.5302139e-06 -22.950856 0 59858 -22.950856 -22.950856 -9.3160494e-10 5.3976237e-09 -1.0325356e-08 2.1329172e-09 -22.950856 0 Loop time of 3.34663 on 1 procs for 1057 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.949376123 -22.9508558816 -22.9508558816 Force two-norm initial, final = 0.216731 2.14702e-10 Force max component initial, final = 0.208571 4.17559e-11 Final line search alpha, max atom move = 0.5 2.0878e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.874 | 2.874 | 2.874 | 0.0 | 85.88 Neigh | 0.071805 | 0.071805 | 0.071805 | 0.0 | 2.15 Comm | 0.10087 | 0.10087 | 0.10087 | 0.0 | 3.01 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.013609 | 0.013609 | 0.013609 | 0.0 | 0.41 Other | | 0.2861 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 59858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59858 -22.965068 -22.965068 -72.67893 2.1241265 1.738804 -221.89972 -22.965068 0 59900 -22.966816 -22.966816 6.2685117 4.7959266 -7.0167904 21.026399 -22.966816 0 60000 -22.966913 -22.966913 0.00030010283 -0.96905441 0.24554456 0.72441016 -22.966913 0 60100 -22.966914 -22.966914 0.9135113 1.0677234 1.2137015 0.45910901 -22.966914 0 60200 -22.966914 -22.966914 0.011701427 -0.017063565 0.0167631 0.035404747 -22.966914 0 60300 -22.966914 -22.966914 -0.00014299777 0.00020051878 0.0012167096 -0.0018462217 -22.966914 0 60400 -22.966914 -22.966914 -6.728453e-06 0.00010351126 2.899502e-05 -0.00015269164 -22.966914 0 60500 -22.966914 -22.966914 -1.2024009e-08 1.9765759e-08 -1.9651557e-08 -3.618623e-08 -22.966914 0 60525 -22.966914 -22.966914 2.4363269e-07 -8.4932207e-07 8.4130095e-07 7.389192e-07 -22.966914 0 Loop time of 1.62748 on 1 procs for 667 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 = -22.9650682595 -22.9669144479 -22.9669144479 Force two-norm initial, final = 0.239378 1.45939e-09 Force max component initial, final = 0.230208 8.80519e-10 Final line search alpha, max atom move = 1 8.80519e-10 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3104 | 1.3104 | 1.3104 | 0.0 | 80.52 Neigh | 0.13995 | 0.13995 | 0.13995 | 0.0 | 8.60 Comm | 0.043443 | 0.043443 | 0.043443 | 0.0 | 2.67 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.05 Other | | 0.1327 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 60525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60525 -22.982649 -22.982649 -79.704147 -4.2154371 3.597774 -238.49478 -22.982649 0 60600 -22.984781 -22.984781 -20.71383 -17.832168 -23.328127 -20.981193 -22.984781 0 60700 -22.984831 -22.984831 0.039636606 -0.49924822 0.3572311 0.26092693 -22.984831 0 60800 -22.984832 -22.984832 0.0021377403 0.41984035 -0.43419427 0.02076714 -22.984832 0 60900 -22.984832 -22.984832 -0.00067549313 -0.023879936 0.00072614046 0.021127316 -22.984832 0 61000 -22.984832 -22.984832 0.0038468732 0.0043635027 0.0020894018 0.0050877151 -22.984832 0 61100 -22.984832 -22.984832 8.0788419e-05 2.0232822e-05 0.00019076431 3.1368124e-05 -22.984832 0 61200 -22.984832 -22.984832 6.1830473e-08 1.2151815e-06 -4.1261805e-07 -6.17072e-07 -22.984832 0 61269 -22.984832 -22.984832 -8.9347133e-11 2.1940373e-10 -3.3867082e-09 2.8992631e-09 -22.984832 0 Loop time of 2.06954 on 1 procs for 744 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9826487079 -22.9848319036 -22.9848319036 Force two-norm initial, final = 0.257464 3.08863e-11 Force max component initial, final = 0.247278 6.11228e-12 Final line search alpha, max atom move = 0.5 3.05614e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7259 | 1.7259 | 1.7259 | 0.0 | 83.40 Neigh | 0.053097 | 0.053097 | 0.053097 | 0.0 | 2.57 Comm | 0.057383 | 0.057383 | 0.057383 | 0.0 | 2.77 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.04 Other | | 0.2321 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 48 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 : 61269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61269 -23.001672 -23.001672 -83.736788 -11.920724 7.566913 -246.85655 -23.001672 0 61300 -23.003881 -23.003881 -9.6315141 -11.099691 -4.5868385 -13.208012 -23.003881 0 61400 -23.004067 -23.004067 0.8869404 -1.4955856 1.1958155 2.9605913 -23.004067 0 61500 -23.00407 -23.00407 -0.11299434 -0.34307097 0.19330331 -0.18921536 -23.00407 0 61600 -23.004071 -23.004071 0.048126542 0.011330299 -0.0073361509 0.14038548 -23.004071 0 61700 -23.004071 -23.004071 -0.0023493304 -0.0031878129 -0.0028404153 -0.0010197631 -23.004071 0 61800 -23.004071 -23.004071 -1.008164e-05 -4.2999181e-05 -2.5408562e-05 3.8162822e-05 -23.004071 0 61900 -23.004071 -23.004071 -5.0695209e-08 -1.9651814e-07 -1.7153302e-07 2.1596553e-07 -23.004071 0 61996 -23.004071 -23.004071 7.8110747e-10 2.1621527e-10 1.1218847e-09 1.0052225e-09 -23.004071 0 Loop time of 1.65516 on 1 procs for 727 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 = -23.001672307 -23.0040705793 -23.0040705793 Force two-norm initial, final = 0.267031 1.64579e-12 Force max component initial, final = 0.255786 1.16178e-12 Final line search alpha, max atom move = 1 1.16178e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2712 | 1.2712 | 1.2712 | 0.0 | 76.80 Neigh | 0.11657 | 0.11657 | 0.11657 | 0.0 | 7.04 Comm | 0.071498 | 0.071498 | 0.071498 | 0.0 | 4.32 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.0022595 | 0.0022595 | 0.0022595 | 0.0 | 0.14 Other | | 0.1935 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 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 : 61996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61996 -23.021213 -23.021213 -84.637744 -22.741652 12.61139 -243.78297 -23.021213 0 62000 -23.022637 -23.022637 16.37877 131.5787 72.512109 -154.9545 -23.022637 0 62100 -23.023587 -23.023587 -8.9819805 -9.893787 -13.566757 -3.4853971 -23.023587 0 62200 -23.023591 -23.023591 -0.031865728 -0.070730286 0.00028078069 -0.025147678 -23.023591 0 62300 -23.023591 -23.023591 -0.11154101 -0.092412263 -0.19382071 -0.048390052 -23.023591 0 62400 -23.023591 -23.023591 -0.0015601563 -0.0050693483 0.0041714055 -0.0037825262 -23.023591 0 62493 -23.023591 -23.023591 1.5103583e-05 2.6214227e-05 2.8430515e-05 -9.3339928e-06 -23.023591 0 Loop time of 1.30024 on 1 procs for 497 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 = -23.0212132259 -23.0235909624 -23.0235909624 Force two-norm initial, final = 0.264843 6.64897e-08 Force max component initial, final = 0.25244 2.94222e-08 Final line search alpha, max atom move = 1 2.94222e-08 Iterations, force evaluations = 497 993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0043 | 1.0043 | 1.0043 | 0.0 | 77.24 Neigh | 0.097176 | 0.097176 | 0.097176 | 0.0 | 7.47 Comm | 0.069014 | 0.069014 | 0.069014 | 0.0 | 5.31 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.06 Other | | 0.1289 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 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 : 62493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62493 -23.039698 -23.039698 -78.062905 -35.212392 21.944156 -220.92048 -23.039698 0 62500 -23.04104 -23.04104 15.079981 20.675477 -5.9861459 30.550611 -23.04104 0 62600 -23.041678 -23.041678 -2.7128828 -4.5474823 -7.1347612 3.5435952 -23.041678 0 62700 -23.04169 -23.04169 0.17320366 -0.03968662 0.082554676 0.47674293 -23.04169 0 62800 -23.04169 -23.04169 0.22121825 0.3938434 0.0019100013 0.26790135 -23.04169 0 62900 -23.04169 -23.04169 -0.0030648968 -0.039825233 0.076584747 -0.045954204 -23.04169 0 63000 -23.04169 -23.04169 0.0093899133 0.011841524 0.008125143 0.0082030732 -23.04169 0 63100 -23.04169 -23.04169 -1.4913212e-05 -1.9438498e-05 6.9275137e-05 -9.4576276e-05 -23.04169 0 63199 -23.04169 -23.04169 2.209163e-09 3.5546018e-08 -8.9246102e-09 -1.9993918e-08 -23.04169 0 Loop time of 2.52372 on 1 procs for 706 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0396977376 -23.0416900653 -23.0416900653 Force two-norm initial, final = 0.242863 2.45454e-10 Force max component initial, final = 0.228625 4.81271e-11 Final line search alpha, max atom move = 0.5 2.40636e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0613 | 2.0613 | 2.0613 | 0.0 | 81.68 Neigh | 0.088032 | 0.088032 | 0.088032 | 0.0 | 3.49 Comm | 0.11812 | 0.11812 | 0.11812 | 0.0 | 4.68 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.04 Other | | 0.2551 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59858 ave 59858 max 59858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59858 Ave neighs/atom = 516.017 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 : 63199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63199 -23.054922 -23.054922 -64.371157 -48.565384 33.159005 -177.70709 -23.054922 0 63200 -23.054979 -23.054979 30.31235 27.654027 56.557997 6.7250272 -23.054979 0 63300 -23.056179 -23.056179 2.0352539 1.5990957 3.5218724 0.98479355 -23.056179 0 63400 -23.056191 -23.056191 0.11154475 0.43059954 -0.1533432 0.057377923 -23.056191 0 63500 -23.056191 -23.056191 0.017973646 -0.052409513 0.056603739 0.049726712 -23.056191 0 63600 -23.056191 -23.056191 0.0010556053 0.0033551811 0.0036653163 -0.0038536815 -23.056191 0 63700 -23.056191 -23.056191 -0.00026526656 -0.00034491767 -0.00072219565 0.00027131364 -23.056191 0 63800 -23.056191 -23.056191 -0.00017091281 -0.0002875005 -0.00034162913 0.0001163912 -23.056191 0 63900 -23.056191 -23.056191 -8.7822412e-05 -0.00019626383 -0.00011564143 4.8438021e-05 -23.056191 0 64000 -23.056191 -23.056191 -1.629815e-06 -9.4209397e-06 -1.2303631e-05 1.6835126e-05 -23.056191 0 64100 -23.056191 -23.056191 5.8026434e-10 7.2432935e-09 6.6577522e-09 -1.2160253e-08 -23.056191 0 64166 -23.056191 -23.056191 4.308665e-10 -2.6272974e-09 1.04034e-09 2.8795569e-09 -23.056191 0 Loop time of 3.47876 on 1 procs for 967 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 = -23.054922499 -23.0561912139 -23.0561912139 Force two-norm initial, final = 0.201688 4.62051e-12 Force max component initial, final = 0.183805 2.97872e-12 Final line search alpha, max atom move = 1 2.97872e-12 Iterations, force evaluations = 967 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8069 | 2.8069 | 2.8069 | 0.0 | 80.69 Neigh | 0.12833 | 0.12833 | 0.12833 | 0.0 | 3.69 Comm | 0.091483 | 0.091483 | 0.091483 | 0.0 | 2.63 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.01 Modify | 0.0013287 | 0.0013287 | 0.0013287 | 0.0 | 0.04 Other | | 0.4505 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 64166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64166 -23.064639 -23.064639 -41.623283 -60.984693 46.505415 -110.39057 -23.064639 0 64200 -23.065099 -23.065099 -1.842465 11.159216 -6.7552719 -9.931339 -23.065099 0 64300 -23.065127 -23.065127 -0.2226961 -0.2799893 -0.063930001 -0.324169 -23.065127 0 64400 -23.065128 -23.065128 0.40883445 0.54562251 0.89451516 -0.21363433 -23.065128 0 64500 -23.065128 -23.065128 -0.010572533 -0.071194143 0.047353174 -0.0078766306 -23.065128 0 64600 -23.065128 -23.065128 0.0045692012 -0.0023223587 0.014202046 0.0018279165 -23.065128 0 64700 -23.065128 -23.065128 -0.0037512508 -0.0018979581 -0.00070300494 -0.0086527894 -23.065128 0 64800 -23.065128 -23.065128 -0.00083617649 -0.0018239579 -0.0011209365 0.00043636496 -23.065128 0 64872 -23.065128 -23.065128 -5.7334895e-07 4.9202156e-07 -5.2835973e-06 3.0715289e-06 -23.065128 0 Loop time of 2.49327 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.064639439 -23.0651275739 -23.0651275739 Force two-norm initial, final = 0.14345 3.55656e-07 Force max component initial, final = 0.114132 8.16437e-08 Final line search alpha, max atom move = 0.5 4.08218e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0987 | 2.0987 | 2.0987 | 0.0 | 84.17 Neigh | 0.061142 | 0.061142 | 0.061142 | 0.0 | 2.45 Comm | 0.086016 | 0.086016 | 0.086016 | 0.0 | 3.45 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.04 Other | | 0.2462 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 64872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64872 -23.067661 -23.067661 -12.027999 -62.55934 58.579693 -32.104349 -23.067661 0 64900 -23.067715 -23.067715 0.22607431 1.6970382 -0.86754896 -0.15126636 -23.067715 0 65000 -23.067717 -23.067717 0.49446287 0.17463311 -0.17218741 1.4809429 -23.067717 0 65100 -23.067717 -23.067717 0.11162273 0.41672581 -0.30778746 0.22592984 -23.067717 0 65200 -23.067717 -23.067717 0.044469689 -0.018133538 -0.27339107 0.42493367 -23.067717 0 65300 -23.067717 -23.067717 -0.0058879836 0.0064523385 -0.00077776107 -0.023338528 -23.067717 0 65400 -23.067717 -23.067717 1.0980365e-05 4.815924e-05 -5.1921455e-06 -1.0026e-05 -23.067717 0 65469 -23.067717 -23.067717 6.6896008e-08 8.5104227e-07 4.6564505e-07 -1.1159993e-06 -23.067717 0 Loop time of 2.07012 on 1 procs for 597 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 = -23.0676613924 -23.0677174666 -23.0677174666 Force two-norm initial, final = 0.0951813 1.60683e-09 Force max component initial, final = 0.0646634 1.15356e-09 Final line search alpha, max atom move = 1 1.15356e-09 Iterations, force evaluations = 597 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7596 | 1.7596 | 1.7596 | 0.0 | 85.00 Neigh | 0.0027142 | 0.0027142 | 0.0027142 | 0.0 | 0.13 Comm | 0.07293 | 0.07293 | 0.07293 | 0.0 | 3.52 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.04 Other | | 0.2339 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 65469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65469 -23.064901 -23.064901 13.351025 2.5216376 1.9299721 35.601467 -23.064901 0 65500 -23.064945 -23.064945 0.86370743 0.90022821 -0.37782272 2.0687168 -23.064945 0 65600 -23.064947 -23.064947 -0.85454951 -1.4269996 -1.1006414 -0.036007469 -23.064947 0 65700 -23.064948 -23.064948 -0.05084733 0.032134904 -0.41808312 0.23340623 -23.064948 0 65800 -23.064948 -23.064948 -0.1708761 -0.057172427 -0.26707455 -0.18838131 -23.064948 0 65900 -23.064948 -23.064948 -0.012290094 -0.0065382363 -0.040370872 0.010038826 -23.064948 0 65964 -23.064948 -23.064948 0.00015766738 0.0039422959 0.0016373592 -0.005106653 -23.064948 0 Loop time of 1.76749 on 1 procs for 495 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 = -23.064901172 -23.0649481137 -23.0649481137 Force two-norm initial, final = 0.0387484 7.79938e-06 Force max component initial, final = 0.0367964 5.27791e-06 Final line search alpha, max atom move = 1 5.27791e-06 Iterations, force evaluations = 495 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4249 | 1.4249 | 1.4249 | 0.0 | 80.62 Neigh | 0.022664 | 0.022664 | 0.022664 | 0.0 | 1.28 Comm | 0.068008 | 0.068008 | 0.068008 | 0.0 | 3.85 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.04 Other | | 0.251 | | | 14.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65964 -23.061359 -23.061359 16.937365 -58.371077 63.2792 45.903972 -23.061359 0 66000 -23.061443 -23.061443 1.9566121 3.2936903 3.1755844 -0.59943827 -23.061443 0 66100 -23.061449 -23.061449 1.2434649 1.9714112 0.82891169 0.93007173 -23.061449 0 66200 -23.06145 -23.06145 0.69792157 0.68889125 0.94881082 0.45606264 -23.06145 0 66300 -23.061451 -23.061451 0.22605963 0.1740431 0.034040644 0.47009514 -23.061451 0 66400 -23.061451 -23.061451 -0.0031999879 0.020052592 0.0032199774 -0.032872533 -23.061451 0 66431 -23.061451 -23.061451 -0.00506741 -0.0041810899 0.0032442845 -0.014265425 -23.061451 0 Loop time of 1.69155 on 1 procs for 467 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 = -23.0613588264 -23.0614511087 -23.0614511087 Force two-norm initial, final = 0.10196 1.63696e-05 Force max component initial, final = 0.0654078 1.47448e-05 Final line search alpha, max atom move = 1 1.47448e-05 Iterations, force evaluations = 467 933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3737 | 1.3737 | 1.3737 | 0.0 | 81.21 Neigh | 0.0056238 | 0.0056238 | 0.0056238 | 0.0 | 0.33 Comm | 0.086782 | 0.086782 | 0.086782 | 0.0 | 5.13 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.04 Other | | 0.2247 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 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 : 66431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66431 -23.054399 -23.054399 35.585885 -49.961586 64.808538 91.910703 -23.054399 0 66500 -23.054697 -23.054697 -0.73539294 -1.1912945 3.3405985 -4.3554828 -23.054697 0 66600 -23.054701 -23.054701 -0.011150203 0.045529227 -0.29454605 0.21556622 -23.054701 0 66700 -23.054701 -23.054701 -0.020823554 -0.073810801 -0.12718218 0.13852232 -23.054701 0 66800 -23.054701 -23.054701 0.14895266 0.3245408 0.12211083 0.00020636553 -23.054701 0 66900 -23.054701 -23.054701 0.0059311261 0.0074832699 0.0042842294 0.006025879 -23.054701 0 67000 -23.054701 -23.054701 5.0613983e-05 8.3857244e-05 0.00027676548 -0.00020878078 -23.054701 0 67100 -23.054701 -23.054701 -2.8006313e-05 -2.270148e-05 -4.7157047e-05 -1.4160412e-05 -23.054701 0 67137 -23.054701 -23.054701 -4.9516035e-08 1.9595148e-06 1.4689228e-06 -3.5769857e-06 -23.054701 0 Loop time of 2.56977 on 1 procs for 706 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0543992462 -23.0547011025 -23.0547011025 Force two-norm initial, final = 0.130586 1.55902e-08 Force max component initial, final = 0.0950112 3.69747e-09 Final line search alpha, max atom move = 0.5 1.84874e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1164 | 2.1164 | 2.1164 | 0.0 | 82.36 Neigh | 0.079632 | 0.079632 | 0.079632 | 0.0 | 3.10 Comm | 0.11307 | 0.11307 | 0.11307 | 0.0 | 4.40 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.04 Other | | 0.2595 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 67137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67137 -23.046262 -23.046262 42.644959 -42.015691 58.089161 111.86141 -23.046262 0 67200 -23.046675 -23.046675 1.2687569 1.4799501 0.57303269 1.753288 -23.046675 0 67300 -23.046682 -23.046682 -0.20688978 1.1798349 -1.2094363 -0.59106795 -23.046682 0 67400 -23.046683 -23.046683 -0.36317141 -0.25885959 -0.49434281 -0.33631183 -23.046683 0 67500 -23.046684 -23.046684 -0.51502216 -1.0975565 0.35234305 -0.79985305 -23.046684 0 67600 -23.046684 -23.046684 -0.018564107 -0.044912596 -0.028847433 0.018067707 -23.046684 0 67688 -23.046684 -23.046684 -0.00014022671 -0.00024759967 -9.0107244e-05 -8.2973213e-05 -23.046684 0 Loop time of 1.52469 on 1 procs for 551 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 = -23.0462621627 -23.0466841794 -23.0466841794 Force two-norm initial, final = 0.141858 3.17407e-07 Force max component initial, final = 0.115657 2.56108e-07 Final line search alpha, max atom move = 1 2.56108e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2867 | 1.2867 | 1.2867 | 0.0 | 84.39 Neigh | 0.029526 | 0.029526 | 0.029526 | 0.0 | 1.94 Comm | 0.054593 | 0.054593 | 0.054593 | 0.0 | 3.58 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.05 Other | | 0.153 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67688 -23.038434 -23.038434 41.777904 -33.825973 49.214724 109.94496 -23.038434 0 67700 -23.038757 -23.038757 3.3451399 1.9500901 4.8119158 3.2734138 -23.038757 0 67800 -23.038836 -23.038836 0.86235767 0.81720122 -0.21243017 1.982302 -23.038836 0 67900 -23.038837 -23.038837 0.61781202 0.88685635 -0.21444271 1.1810224 -23.038837 0 68000 -23.038837 -23.038837 0.159437 0.037115972 0.051384793 0.38981023 -23.038837 0 68100 -23.038837 -23.038837 0.00079325961 0.0020813272 0.0032454024 -0.0029469508 -23.038837 0 68200 -23.038837 -23.038837 0.00037600609 0.00019680221 0.0005882277 0.00034298836 -23.038837 0 68300 -23.038837 -23.038837 4.3539669e-06 6.5081202e-06 1.5248537e-07 6.4012953e-06 -23.038837 0 68400 -23.038837 -23.038837 -9.2130197e-10 1.9671991e-10 1.8607202e-09 -4.821346e-09 -23.038837 0 68465 -23.038837 -23.038837 -2.8241011e-09 -2.6604725e-09 -5.4445976e-09 -3.6723339e-10 -23.038837 0 Loop time of 1.81931 on 1 procs for 777 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 = -23.0384338761 -23.038837198 -23.038837198 Force two-norm initial, final = 0.133967 6.33757e-12 Force max component initial, final = 0.113703 5.63155e-12 Final line search alpha, max atom move = 1 5.63155e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.464 | 1.464 | 1.464 | 0.0 | 80.47 Neigh | 0.064679 | 0.064679 | 0.064679 | 0.0 | 3.56 Comm | 0.10161 | 0.10161 | 0.10161 | 0.0 | 5.58 Output | 0.011155 | 0.011155 | 0.011155 | 0.0 | 0.61 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.06 Other | | 0.1769 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59820 ave 59820 max 59820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59820 Ave neighs/atom = 515.69 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 : 68465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68465 -23.031773 -23.031773 34.71248 -26.53169 37.861372 92.807759 -23.031773 0 68500 -23.032055 -23.032055 7.1152518 2.5590528 0.89905462 17.887648 -23.032055 0 68600 -23.032069 -23.032069 -0.29956689 -0.47700703 -0.16318918 -0.25850446 -23.032069 0 68700 -23.032069 -23.032069 -0.01118901 -0.054779295 0.10993065 -0.088718381 -23.032069 0 68800 -23.032069 -23.032069 0.0097840014 0.0074624036 0.023015454 -0.0011258538 -23.032069 0 68900 -23.032069 -23.032069 0.00044766436 0.0036945309 0.0023833218 -0.0047348596 -23.032069 0 69000 -23.032069 -23.032069 0.00091852143 0.00061440297 0.00082305169 0.0013181096 -23.032069 0 69100 -23.032069 -23.032069 -7.6475599e-05 -0.00018045421 -0.00019770964 0.00014873706 -23.032069 0 69200 -23.032069 -23.032069 0.0001992933 9.0311359e-05 0.00033477441 0.00017279415 -23.032069 0 69300 -23.032069 -23.032069 1.4599352e-06 -1.2313704e-05 3.6012088e-05 -1.9318579e-05 -23.032069 0 69400 -23.032069 -23.032069 -3.7500149e-07 1.9519029e-06 -1.0938375e-06 -1.9830699e-06 -23.032069 0 69500 -23.032069 -23.032069 -9.5069614e-08 -4.9303114e-08 -1.4466163e-07 -9.1244097e-08 -23.032069 0 69600 -23.032069 -23.032069 2.014494e-10 -2.0847336e-09 -7.3377624e-09 1.0026844e-08 -23.032069 0 69700 -23.032069 -23.032069 4.0605221e-10 2.4290927e-10 1.6398052e-09 -6.6455785e-10 -23.032069 0 69731 -23.032069 -23.032069 6.4843375e-11 -1.6883764e-09 2.4696349e-11 1.8582102e-09 -23.032069 0 Loop time of 2.63827 on 1 procs for 1266 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 = -23.03177301 -23.032068961 -23.032068961 Force two-norm initial, final = 0.11131 2.64043e-12 Force max component initial, final = 0.0960023 1.9221e-12 Final line search alpha, max atom move = 1 1.9221e-12 Iterations, force evaluations = 1266 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2325 | 2.2325 | 2.2325 | 0.0 | 84.62 Neigh | 0.042522 | 0.042522 | 0.042522 | 0.0 | 1.61 Comm | 0.093816 | 0.093816 | 0.093816 | 0.0 | 3.56 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.01 Modify | 0.0014441 | 0.0014441 | 0.0014441 | 0.0 | 0.05 Other | | 0.2677 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59812 ave 59812 max 59812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59812 Ave neighs/atom = 515.621 Neighbor list builds = 23 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 : 69731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69731 -23.026719 -23.026719 26.845745 -17.817415 27.272634 71.082016 -23.026719 0 69800 -23.02689 -23.02689 -1.8964082 -1.179636 -3.220256 -1.2893328 -23.02689 0 69900 -23.026892 -23.026892 0.0011832961 -0.012650906 -0.0013606758 0.01756147 -23.026892 0 69981 -23.026892 -23.026892 0.00088199342 0.0014074801 0.014948373 -0.013709872 -23.026892 0 Loop time of 0.502273 on 1 procs for 250 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 = -23.0267185024 -23.026891967 -23.026891967 Force two-norm initial, final = 0.0840029 2.11436e-05 Force max component initial, final = 0.0735435 1.5468e-05 Final line search alpha, max atom move = 1 1.5468e-05 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41532 | 0.41532 | 0.41532 | 0.0 | 82.69 Neigh | 0.015496 | 0.015496 | 0.015496 | 0.0 | 3.09 Comm | 0.013908 | 0.013908 | 0.013908 | 0.0 | 2.77 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.05 Other | | 0.05723 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59820 ave 59820 max 59820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59820 Ave neighs/atom = 515.69 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 : 69981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69981 -23.023539 -23.023539 17.671917 -11.157641 18.109695 46.063697 -23.023539 0 70000 -23.023599 -23.023599 -0.83725289 -8.6806667 2.0476178 4.1212903 -23.023599 0 70100 -23.02361 -23.02361 -0.46348063 -0.09159642 -0.59263611 -0.70620937 -23.02361 0 70200 -23.02361 -23.02361 -0.24154739 -0.36041124 0.083975996 -0.44820693 -23.02361 0 70300 -23.02361 -23.02361 -0.31793986 -0.68831308 -0.3043557 0.038849192 -23.02361 0 70400 -23.02361 -23.02361 0.01609034 0.050950963 0.0091745275 -0.011854471 -23.02361 0 70500 -23.02361 -23.02361 0.0087170841 0.014567021 -0.0067354139 0.018319646 -23.02361 0 70600 -23.02361 -23.02361 0.00026300737 -0.00050152572 0.0026578734 -0.0013673256 -23.02361 0 70628 -23.02361 -23.02361 0.00024357591 0.00030387412 -0.0020253592 0.0024522128 -23.02361 0 Loop time of 1.69179 on 1 procs for 647 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 = -23.0235388001 -23.0236104545 -23.0236104545 Force two-norm initial, final = 0.0544261 3.37484e-06 Force max component initial, final = 0.0476664 2.5375e-06 Final line search alpha, max atom move = 1 2.5375e-06 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4176 | 1.4176 | 1.4176 | 0.0 | 83.79 Neigh | 0.018717 | 0.018717 | 0.018717 | 0.0 | 1.11 Comm | 0.079195 | 0.079195 | 0.079195 | 0.0 | 4.68 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.0046766 | 0.0046766 | 0.0046766 | 0.0 | 0.28 Other | | 0.1714 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 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 : 70628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70628 -23.022336 -23.022336 6.1370908 -4.9516017 6.1573347 17.205539 -23.022336 0 70700 -23.022347 -23.022347 0.20275654 -0.08528606 0.37846596 0.31508971 -23.022347 0 70800 -23.022347 -23.022347 0.1040951 0.067904441 -0.017787358 0.26216823 -23.022347 0 70900 -23.022347 -23.022347 0.025861401 0.0085980887 -0.062920478 0.13190659 -23.022347 0 71000 -23.022347 -23.022347 -0.012124115 -0.025112992 0.002175378 -0.013434731 -23.022347 0 71100 -23.022347 -23.022347 -0.0042916685 -0.011444006 -0.007540994 0.0061099942 -23.022347 0 71137 -23.022347 -23.022347 0.0027474496 -0.0013461316 0.0043545178 0.0052339627 -23.022347 0 Loop time of 0.844189 on 1 procs for 509 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 = -23.0223362641 -23.0223469167 -23.0223469167 Force two-norm initial, final = 0.0203636 7.88203e-06 Force max component initial, final = 0.0178061 5.4166e-06 Final line search alpha, max atom move = 1 5.4166e-06 Iterations, force evaluations = 509 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72071 | 0.72071 | 0.72071 | 0.0 | 85.37 Neigh | 0.0059543 | 0.0059543 | 0.0059543 | 0.0 | 0.71 Comm | 0.029459 | 0.029459 | 0.029459 | 0.0 | 3.49 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.07 Other | | 0.08729 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59732 ave 59732 max 59732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59732 Ave neighs/atom = 514.931 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 : 71137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71137 -23.02313 -23.02313 -4.1294369 1.7846181 -3.7972951 -10.375634 -23.02313 0 71200 -23.023134 -23.023134 -0.0094998465 0.44721927 -0.40149933 -0.074219479 -23.023134 0 71300 -23.023134 -23.023134 -0.012356308 0.011837786 -0.038048057 -0.010858655 -23.023134 0 71400 -23.023134 -23.023134 0.0050099829 0.015465327 -0.0010873866 0.00065200826 -23.023134 0 71492 -23.023134 -23.023134 -1.3668278e-07 -7.16337e-06 7.6370137e-06 -8.8369202e-07 -23.023134 0 Loop time of 0.596605 on 1 procs for 355 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0231299355 -23.023133605 -23.023133605 Force two-norm initial, final = 0.0120085 1.6013e-07 Force max component initial, final = 0.0107382 3.41766e-08 Final line search alpha, max atom move = 0.5 1.70883e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51084 | 0.51084 | 0.51084 | 0.0 | 85.63 Neigh | 0.004437 | 0.004437 | 0.004437 | 0.0 | 0.74 Comm | 0.019742 | 0.019742 | 0.019742 | 0.0 | 3.31 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.11 Other | | 0.06083 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59700 ave 59700 max 59700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59700 Ave neighs/atom = 514.655 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71492 -23.025902 -23.025902 -14.028737 8.9245386 -13.561602 -37.449148 -23.025902 0 71500 -23.025935 -23.025935 2.4470466 2.8488542 3.2419804 1.2503053 -23.025935 0 71600 -23.025951 -23.025951 0.15212934 0.7136098 0.14180144 -0.39902323 -23.025951 0 71700 -23.025951 -23.025951 -0.020551618 -0.13238219 0.1435696 -0.072842264 -23.025951 0 71800 -23.025951 -23.025951 -0.0032527217 -0.0071272591 -0.021650467 0.019019561 -23.025951 0 71900 -23.025951 -23.025951 0.0055451003 0.0047496662 0.0076724139 0.0042132209 -23.025951 0 72000 -23.025951 -23.025951 3.9037916e-05 -9.628814e-05 9.1930165e-05 0.00012147172 -23.025951 0 72100 -23.025951 -23.025951 -5.0689881e-06 -4.3857566e-06 -5.4114373e-06 -5.4097704e-06 -23.025951 0 72166 -23.025951 -23.025951 1.5414273e-06 7.8227643e-07 1.4441354e-06 2.39787e-06 -23.025951 0 Loop time of 1.34416 on 1 procs for 674 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 = -23.0259018611 -23.0259509389 -23.0259509389 Force two-norm initial, final = 0.0437951 3.11106e-09 Force max component initial, final = 0.0387567 2.48162e-09 Final line search alpha, max atom move = 1 2.48162e-09 Iterations, force evaluations = 674 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.157 | 1.157 | 1.157 | 0.0 | 86.08 Neigh | 0.012427 | 0.012427 | 0.012427 | 0.0 | 0.92 Comm | 0.048138 | 0.048138 | 0.048138 | 0.0 | 3.58 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.06 Other | | 0.1256 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59700 ave 59700 max 59700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59700 Ave neighs/atom = 514.655 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 : 72166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72166 -23.030565 -23.030565 -22.779649 16.400789 -23.124173 -61.615563 -23.030565 0 72200 -23.030694 -23.030694 -3.2859141 -0.34224242 -1.379502 -8.1359978 -23.030694 0 72300 -23.030703 -23.030703 -0.038259088 -0.3448008 -0.0067450539 0.23676859 -23.030703 0 72400 -23.030703 -23.030703 0.10051276 0.18084924 -0.0015453484 0.1222344 -23.030703 0 72500 -23.030703 -23.030703 -0.0050298263 0.12559735 -0.088194802 -0.052492032 -23.030703 0 72600 -23.030703 -23.030703 -0.00075507109 -0.0012691675 -0.0015109254 0.0005148796 -23.030703 0 72700 -23.030703 -23.030703 -5.6807398e-06 3.4881182e-05 4.099804e-05 -9.2921441e-05 -23.030703 0 72800 -23.030703 -23.030703 -1.8095853e-06 -3.391026e-06 2.9053056e-06 -4.9430356e-06 -23.030703 0 72857 -23.030703 -23.030703 -3.023118e-07 -5.4090253e-06 2.5468567e-06 1.9552332e-06 -23.030703 0 Loop time of 1.39394 on 1 procs for 691 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 = -23.0305653845 -23.0307030391 -23.0307030391 Force two-norm initial, final = 0.0727901 6.6032e-09 Force max component initial, final = 0.0637613 5.59631e-09 Final line search alpha, max atom move = 1 5.59631e-09 Iterations, force evaluations = 691 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1922 | 1.1922 | 1.1922 | 0.0 | 85.52 Neigh | 0.017121 | 0.017121 | 0.017121 | 0.0 | 1.23 Comm | 0.060891 | 0.060891 | 0.060891 | 0.0 | 4.37 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.06 Other | | 0.1227 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59668 ave 59668 max 59668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59668 Ave neighs/atom = 514.379 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 : 72857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72857 -23.036909 -23.036909 -30.505034 22.448368 -32.204264 -81.759205 -23.036909 0 72900 -23.037149 -23.037149 -2.5061325 -0.71374156 3.805841 -10.610497 -23.037149 0 73000 -23.037159 -23.037159 -0.37369202 -0.87345993 -0.35200837 0.10439223 -23.037159 0 73100 -23.03716 -23.03716 -0.30516515 -0.66964268 -0.10602855 -0.13982423 -23.03716 0 73200 -23.03716 -23.03716 -0.019769009 -0.17646731 0.11311693 0.0040433555 -23.03716 0 73300 -23.03716 -23.03716 -0.00013232106 -0.00059526358 0.0013535059 -0.0011552055 -23.03716 0 73400 -23.03716 -23.03716 -1.9073333e-05 -3.0201119e-05 -2.5381018e-05 -1.6378633e-06 -23.03716 0 73500 -23.03716 -23.03716 3.1134354e-06 -1.1158457e-06 5.0604224e-06 5.3957295e-06 -23.03716 0 73600 -23.03716 -23.03716 -3.8787117e-07 -2.7112677e-07 -2.3278978e-07 -6.5969698e-07 -23.03716 0 73700 -23.03716 -23.03716 -3.0917892e-09 -6.7251358e-09 -1.8608482e-09 -6.8938356e-10 -23.03716 0 73784 -23.03716 -23.03716 9.9906585e-10 1.1173516e-09 8.1140651e-10 1.0684395e-09 -23.03716 0 Loop time of 2.17591 on 1 procs for 927 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 = -23.036909304 -23.0371597812 -23.0371597812 Force two-norm initial, final = 0.0973571 2.15448e-12 Force max component initial, final = 0.0845944 1.15579e-12 Final line search alpha, max atom move = 1 1.15579e-12 Iterations, force evaluations = 927 1853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8449 | 1.8449 | 1.8449 | 0.0 | 84.79 Neigh | 0.025277 | 0.025277 | 0.025277 | 0.0 | 1.16 Comm | 0.10089 | 0.10089 | 0.10089 | 0.0 | 4.64 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.0012004 | 0.0012004 | 0.0012004 | 0.0 | 0.06 Other | | 0.2034 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73784 -23.044504 -23.044504 -35.895455 29.696183 -41.22765 -96.154897 -23.044504 0 73800 -23.044803 -23.044803 10.606118 29.430831 -19.276438 21.663961 -23.044803 0 73900 -23.044854 -23.044854 -1.9500536 0.85733289 -4.8884805 -1.8190133 -23.044854 0 74000 -23.044857 -23.044857 -0.87583918 0.66199052 -1.5162526 -1.7732555 -23.044857 0 74100 -23.044858 -23.044858 -0.065455343 -0.13568692 0.058824579 -0.11950369 -23.044858 0 74200 -23.044858 -23.044858 0.0032271844 -0.050885835 0.0011972391 0.059370149 -23.044858 0 74300 -23.044858 -23.044858 0.010053142 0.015835051 0.0089661741 0.0053581998 -23.044858 0 74396 -23.044858 -23.044858 4.3620656e-05 -0.00094591084 -2.4140513e-05 0.0011009133 -23.044858 0 Loop time of 1.24905 on 1 procs for 612 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 = -23.0445037815 -23.0448578607 -23.0448578607 Force two-norm initial, final = 0.116615 2.19683e-06 Force max component initial, final = 0.0994703 1.13893e-06 Final line search alpha, max atom move = 1 1.13893e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0665 | 1.0665 | 1.0665 | 0.0 | 85.38 Neigh | 0.025351 | 0.025351 | 0.025351 | 0.0 | 2.03 Comm | 0.03931 | 0.03931 | 0.03931 | 0.0 | 3.15 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.06 Other | | 0.1169 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 74396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74396 -23.052613 -23.052613 -39.202 36.270738 -49.688739 -104.188 -23.052613 0 74400 -23.052795 -23.052795 -33.158064 38.202273 13.933524 -151.60999 -23.052795 0 74500 -23.053009 -23.053009 -2.7498258 -0.49970457 -2.4329209 -5.3168519 -23.053009 0 74600 -23.053016 -23.053016 -0.37015303 -1.1018782 -0.6321713 0.62359036 -23.053016 0 74700 -23.053016 -23.053016 0.24111686 0.12646546 0.028432345 0.56845276 -23.053016 0 74800 -23.053016 -23.053016 0.00010565041 0.0013040365 0.0017723125 -0.0027593978 -23.053016 0 74900 -23.053016 -23.053016 -2.6446632e-05 -0.00037794224 0.0004988552 -0.00020025285 -23.053016 0 75000 -23.053016 -23.053016 4.4919048e-06 3.415589e-06 4.8180528e-06 5.2420725e-06 -23.053016 0 75100 -23.053016 -23.053016 -1.2415047e-07 1.6447474e-06 -3.328692e-08 -1.9839119e-06 -23.053016 0 75180 -23.053016 -23.053016 2.0561786e-08 -3.3270634e-08 6.3964262e-08 3.0991728e-08 -23.053016 0 Loop time of 1.59704 on 1 procs for 784 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 = -23.0526125646 -23.0530160065 -23.0530160065 Force two-norm initial, final = 0.129273 1.23646e-10 Force max component initial, final = 0.107756 6.61465e-11 Final line search alpha, max atom move = 1 6.61465e-11 Iterations, force evaluations = 784 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3578 | 1.3578 | 1.3578 | 0.0 | 85.02 Neigh | 0.024999 | 0.024999 | 0.024999 | 0.0 | 1.57 Comm | 0.044534 | 0.044534 | 0.044534 | 0.0 | 2.79 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.06 Other | | 0.1686 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 75180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75180 -23.060003 -23.060003 -33.695065 45.30818 -56.410881 -89.982495 -23.060003 0 75200 -23.060279 -23.060279 6.057619 12.048967 2.3835449 3.7403451 -23.060279 0 75300 -23.060326 -23.060326 -0.015066582 -0.066703894 0.05802833 -0.036524183 -23.060326 0 75400 -23.060327 -23.060327 0.1897378 0.2095682 0.16739679 0.1922484 -23.060327 0 75500 -23.060327 -23.060327 -0.011010774 -0.026449352 0.028636942 -0.035219913 -23.060327 0 75600 -23.060327 -23.060327 0.0034913851 -0.0023854656 0.015756773 -0.0028971522 -23.060327 0 75700 -23.060327 -23.060327 0.00025053791 0.00076033773 0.00053298769 -0.00054171168 -23.060327 0 75800 -23.060327 -23.060327 3.0756094e-05 0.00028583509 -7.3189894e-05 -0.00012037691 -23.060327 0 75900 -23.060327 -23.060327 -1.8936542e-05 2.9760436e-05 -7.7172772e-05 -9.3972913e-06 -23.060327 0 75978 -23.060327 -23.060327 -1.0398665e-07 -4.6129538e-07 -1.3932021e-07 2.8865565e-07 -23.060327 0 Loop time of 2.15641 on 1 procs for 798 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 = -23.0600028474 -23.0603265809 -23.0603265809 Force two-norm initial, final = 0.12289 9.85736e-10 Force max component initial, final = 0.0930422 4.76779e-10 Final line search alpha, max atom move = 1 4.76779e-10 Iterations, force evaluations = 798 1593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8554 | 1.8554 | 1.8554 | 0.0 | 86.04 Neigh | 0.014159 | 0.014159 | 0.014159 | 0.0 | 0.66 Comm | 0.06234 | 0.06234 | 0.06234 | 0.0 | 2.89 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.04 Other | | 0.2234 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 15 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 : 75978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75978 -23.064798 -23.064798 -21.207453 53.871391 -60.15805 -57.335701 -23.064798 0 76000 -23.064922 -23.064922 3.8634726 2.0079971 1.1005327 8.4818881 -23.064922 0 76100 -23.064938 -23.064938 0.77179054 0.30133599 1.0071695 1.0068662 -23.064938 0 76200 -23.064939 -23.064939 -0.054382504 0.0046143589 -0.22902491 0.061263038 -23.064939 0 76300 -23.064939 -23.064939 -0.082083994 -0.097446336 0.045728542 -0.19453419 -23.064939 0 76400 -23.064939 -23.064939 -0.038849145 -0.06803511 -0.0093093835 -0.039202943 -23.064939 0 76439 -23.064939 -23.064939 0.0017507305 0.0029519451 0.0012139118 0.0010863346 -23.064939 0 Loop time of 1.54604 on 1 procs for 461 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0647976661 -23.0649387896 -23.0649387896 Force two-norm initial, final = 0.104076 6.16248e-06 Force max component initial, final = 0.0621912 3.05053e-06 Final line search alpha, max atom move = 1 3.05053e-06 Iterations, force evaluations = 461 921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3087 | 1.3087 | 1.3087 | 0.0 | 84.65 Neigh | 0.018569 | 0.018569 | 0.018569 | 0.0 | 1.20 Comm | 0.080947 | 0.080947 | 0.080947 | 0.0 | 5.24 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.04 Other | | 0.1371 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 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 : 76439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76439 -23.064778 -23.064778 0.88812345 60.479133 -59.463974 1.6492119 -23.064778 0 76500 -23.064794 -23.064794 -0.033271889 -0.055881294 -0.003495701 -0.040438671 -23.064794 0 76600 -23.064794 -23.064794 -0.00077175008 -0.0016604094 -8.292559e-06 -0.00064654823 -23.064794 0 76700 -23.064794 -23.064794 -4.1464644e-06 -1.0359151e-05 -1.0888937e-06 -9.9134815e-07 -23.064794 0 76800 -23.064794 -23.064794 -8.8436606e-09 -1.3595024e-08 7.5998173e-10 -1.3695939e-08 -23.064794 0 76900 -23.064794 -23.064794 -6.0204322e-09 -1.1439521e-09 -6.2372811e-09 -1.0680063e-08 -23.064794 0 76950 -23.064794 -23.064794 1.8296146e-09 4.8898957e-09 6.2997956e-09 -5.7008475e-09 -23.064794 0 Loop time of 1.6787 on 1 procs for 511 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.064778014 -23.0647942238 -23.0647942238 Force two-norm initial, final = 0.0876896 1.03858e-11 Force max component initial, final = 0.0625155 6.51363e-12 Final line search alpha, max atom move = 1 6.51363e-12 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.449 | 1.449 | 1.449 | 0.0 | 86.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051209 | 0.051209 | 0.051209 | 0.0 | 3.05 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.04 Other | | 0.1777 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76950 -23.058214 -23.058214 31.344855 63.305218 -53.125295 83.854642 -23.058214 0 77000 -23.058469 -23.058469 -2.3688692 -2.9857199 -1.8487719 -2.2721157 -23.058469 0 77100 -23.058477 -23.058477 -0.27367472 0.33142657 -0.85298022 -0.29947051 -23.058477 0 77200 -23.058477 -23.058477 -0.050666125 0.23503551 -0.31155021 -0.075483677 -23.058477 0 77300 -23.058477 -23.058477 0.063661489 -0.00063933512 0.13506079 0.056563008 -23.058477 0 77400 -23.058477 -23.058477 0.0073890583 0.0052738739 0.018177809 -0.0012845079 -23.058477 0 77500 -23.058477 -23.058477 -4.9042553e-07 -4.8073423e-06 -2.2168701e-05 2.5504767e-05 -23.058477 0 77600 -23.058477 -23.058477 -3.0333897e-07 -2.1084434e-07 3.2009885e-08 -7.3118245e-07 -23.058477 0 77664 -23.058477 -23.058477 -3.5015033e-08 -5.5832384e-08 -1.2422937e-08 -3.6789777e-08 -23.058477 0 Loop time of 2.41287 on 1 procs for 714 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0582143265 -23.0584769334 -23.0584769334 Force two-norm initial, final = 0.124753 7.11821e-11 Force max component initial, final = 0.0866784 5.77112e-11 Final line search alpha, max atom move = 1 5.77112e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0074 | 2.0074 | 2.0074 | 0.0 | 83.20 Neigh | 0.029083 | 0.029083 | 0.029083 | 0.0 | 1.21 Comm | 0.066468 | 0.066468 | 0.066468 | 0.0 | 2.75 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.04 Other | | 0.3089 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77664 -23.045071 -23.045071 63.345073 58.872181 -42.631565 173.7946 -23.045071 0 77700 -23.046024 -23.046024 3.9812585 3.8420218 4.0222537 4.0795 -23.046024 0 77800 -23.046086 -23.046086 -0.33127941 0.53542798 -0.29255791 -1.2367083 -23.046086 0 77900 -23.046086 -23.046086 0.028402864 0.01006251 0.18814661 -0.11300052 -23.046086 0 78000 -23.046086 -23.046086 0.013425856 0.0023911953 0.021405441 0.016480931 -23.046086 0 78100 -23.046086 -23.046086 -0.0087954303 -0.0072975951 -0.011471914 -0.0076167818 -23.046086 0 78200 -23.046086 -23.046086 0.00015110227 -0.00063103697 -0.00062430159 0.0017086454 -23.046086 0 78300 -23.046086 -23.046086 0.0013389266 0.0018928274 0.0017123279 0.00041162457 -23.046086 0 78400 -23.046086 -23.046086 -0.00022191269 -4.4928456e-05 -0.00027409106 -0.00034671856 -23.046086 0 78500 -23.046086 -23.046086 -9.3668719e-07 -3.4020164e-06 1.0403566e-06 -4.4840173e-07 -23.046086 0 78600 -23.046086 -23.046086 -2.5601283e-09 -2.1080368e-08 7.0667038e-09 6.3332793e-09 -23.046086 0 78700 -23.046086 -23.046086 -3.8999893e-09 -7.7184999e-09 -2.9672058e-09 -1.0142623e-09 -23.046086 0 78726 -23.046086 -23.046086 2.6417634e-10 3.5998882e-10 5.6596844e-10 -1.3342825e-10 -23.046086 0 Loop time of 3.49194 on 1 procs for 1062 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0450707807 -23.046086454 -23.046086454 Force two-norm initial, final = 0.202801 9.74317e-13 Force max component initial, final = 0.179677 5.85434e-13 Final line search alpha, max atom move = 1 5.85434e-13 Iterations, force evaluations = 1062 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9933 | 2.9933 | 2.9933 | 0.0 | 85.72 Neigh | 0.030789 | 0.030789 | 0.030789 | 0.0 | 0.88 Comm | 0.095735 | 0.095735 | 0.095735 | 0.0 | 2.74 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.001348 | 0.001348 | 0.001348 | 0.0 | 0.04 Other | | 0.3705 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78726 -23.027303 -23.027303 89.081685 48.134812 -30.398514 249.50876 -23.027303 0 78800 -23.029218 -23.029218 -3.6761404 -1.7759308 -6.9092956 -2.3431949 -23.029218 0 78900 -23.02926 -23.02926 0.42730778 0.44780754 0.66642891 0.16768688 -23.02926 0 79000 -23.02926 -23.02926 0.0034318362 -0.033233414 -0.059052737 0.10258166 -23.02926 0 79100 -23.02926 -23.02926 -0.025273714 0.060444911 0.10215324 -0.2384193 -23.02926 0 79200 -23.02926 -23.02926 -0.025331951 -0.023136891 -0.026340896 -0.026518065 -23.02926 0 79300 -23.02926 -23.02926 -0.010823652 -0.012266902 -0.012677575 -0.0075264797 -23.02926 0 79400 -23.02926 -23.02926 -0.015222603 -0.023731686 -0.022349559 0.00041343593 -23.02926 0 79500 -23.02926 -23.02926 -0.0021271932 -0.0021801468 -0.0027803859 -0.0014210469 -23.02926 0 79600 -23.02926 -23.02926 0.00074567656 0.0012509486 3.9744759e-05 0.0009463363 -23.02926 0 79700 -23.02926 -23.02926 -0.00029506039 0.00033400508 -0.00089004797 -0.00032913828 -23.02926 0 79800 -23.02926 -23.02926 -0.00019505959 -0.00019842811 -0.00024008825 -0.00014666242 -23.02926 0 79900 -23.02926 -23.02926 -2.2662486e-05 -2.0573462e-05 -2.4505519e-05 -2.2908479e-05 -23.02926 0 79953 -23.02926 -23.02926 -7.4244836e-08 -4.7234859e-08 -8.6207126e-08 -8.9292522e-08 -23.02926 0 Loop time of 3.96142 on 1 procs for 1227 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0273032996 -23.029260072 -23.029260072 Force two-norm initial, final = 0.276587 1.45864e-10 Force max component initial, final = 0.258044 9.23355e-11 Final line search alpha, max atom move = 1 9.23355e-11 Iterations, force evaluations = 1227 2451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3608 | 3.3608 | 3.3608 | 0.0 | 84.84 Neigh | 0.11785 | 0.11785 | 0.11785 | 0.0 | 2.98 Comm | 0.13974 | 0.13974 | 0.13974 | 0.0 | 3.53 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.01 Modify | 0.001498 | 0.001498 | 0.001498 | 0.0 | 0.04 Other | | 0.3413 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 79953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79953 -23.007604 -23.007604 104.40415 33.75805 -18.660772 298.11517 -23.007604 0 80000 -23.010081 -23.010081 4.9691859 -2.2191137 14.312445 2.8142258 -23.010081 0 80100 -23.01023 -23.01023 1.740714 2.6004556 1.1115352 1.5101511 -23.01023 0 80200 -23.010231 -23.010231 -0.22211882 -0.57222557 -0.057294368 -0.036836519 -23.010231 0 80300 -23.010232 -23.010232 -0.0560326 -0.207959 0.062927574 -0.023066377 -23.010232 0 80400 -23.010232 -23.010232 0.0072986775 0.01786744 -0.025467142 0.029495734 -23.010232 0 80500 -23.010232 -23.010232 0.0067486721 0.0044671233 0.0081973849 0.0075815082 -23.010232 0 80600 -23.010232 -23.010232 0.0017277253 0.00076249754 0.0029742957 0.0014463826 -23.010232 0 80659 -23.010232 -23.010232 1.8940035e-07 3.5075225e-05 -1.5063469e-05 -1.9443555e-05 -23.010232 0 Loop time of 2.25197 on 1 procs for 706 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0076043652 -23.0102317943 -23.0102317943 Force two-norm initial, final = 0.324926 4.85961e-07 Force max component initial, final = 0.308463 8.00445e-08 Final line search alpha, max atom move = 0.5 4.00223e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8893 | 1.8893 | 1.8893 | 0.0 | 83.90 Neigh | 0.086745 | 0.086745 | 0.086745 | 0.0 | 3.85 Comm | 0.071446 | 0.071446 | 0.071446 | 0.0 | 3.17 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.04 Other | | 0.2035 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 80659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80659 -22.988106 -22.988106 107.43947 20.065129 -11.346433 313.59973 -22.988106 0 80700 -22.990801 -22.990801 -13.048635 -18.510823 0.38451637 -21.0196 -22.990801 0 80800 -22.990927 -22.990927 0.34311129 0.082513481 -0.11380583 1.0606262 -22.990927 0 80900 -22.990928 -22.990928 0.35761394 1.0890802 -0.32933347 0.31309512 -22.990928 0 81000 -22.990928 -22.990928 0.015944601 0.061996207 -0.00452214 -0.0096402642 -22.990928 0 81100 -22.990928 -22.990928 -0.0013808324 -0.00052319249 -0.0040216067 0.00040230187 -22.990928 0 81200 -22.990928 -22.990928 0.00015711556 0.00043033151 -0.0002909318 0.00033194696 -22.990928 0 81300 -22.990928 -22.990928 3.0553061e-05 6.3410209e-05 1.5168114e-05 1.308086e-05 -22.990928 0 81367 -22.990928 -22.990928 -2.2070335e-06 -2.1927719e-06 -2.2684865e-06 -2.1598423e-06 -22.990928 0 Loop time of 1.83816 on 1 procs for 708 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9881061045 -22.9909281796 -22.9909281796 Force two-norm initial, final = 0.339847 7.84978e-09 Force max component initial, final = 0.324676 2.35002e-09 Final line search alpha, max atom move = 0.5 1.17501e-09 Iterations, force evaluations = 708 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4006 | 1.4006 | 1.4006 | 0.0 | 76.19 Neigh | 0.15436 | 0.15436 | 0.15436 | 0.0 | 8.40 Comm | 0.054662 | 0.054662 | 0.054662 | 0.0 | 2.97 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.04 Other | | 0.2276 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 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 : 81367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81367 -22.969996 -22.969996 101.55118 5.6464337 -6.0824783 305.08957 -22.969996 0 81400 -22.972432 -22.972432 16.334857 40.140438 -5.8031075 14.66724 -22.972432 0 81500 -22.972627 -22.972627 -0.21041618 -0.48374284 -1.5138192 1.3663135 -22.972627 0 81600 -22.972628 -22.972628 0.25677537 0.064534452 0.64879325 0.056998422 -22.972628 0 81700 -22.972628 -22.972628 -0.17638675 -0.18612452 -0.25070641 -0.092329327 -22.972628 0 81800 -22.972628 -22.972628 -0.010518942 0.00045691901 -0.005694884 -0.026318862 -22.972628 0 81900 -22.972628 -22.972628 -5.4598167e-06 -7.4541961e-06 -1.9362305e-06 -6.9890236e-06 -22.972628 0 82000 -22.972628 -22.972628 -4.2864047e-09 -3.2764505e-08 1.1499669e-08 8.4056216e-09 -22.972628 0 82003 -22.972628 -22.972628 3.8161017e-09 4.443237e-09 -4.5078803e-09 1.1512948e-08 -22.972628 0 Loop time of 2.02325 on 1 procs for 636 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 = -22.9699957719 -22.972628319 -22.972628319 Force two-norm initial, final = 0.329776 1.43916e-11 Force max component initial, final = 0.316065 1.19264e-11 Final line search alpha, max atom move = 1 1.19264e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6678 | 1.6678 | 1.6678 | 0.0 | 82.43 Neigh | 0.083572 | 0.083572 | 0.083572 | 0.0 | 4.13 Comm | 0.085802 | 0.085802 | 0.085802 | 0.0 | 4.24 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.04 Other | | 0.1852 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 29 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 : 82003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82003 -22.953761 -22.953761 93.974932 -0.65406401 -2.5918432 285.1707 -22.953761 0 82100 -22.956012 -22.956012 0.2372193 3.6517821 -2.0450712 -0.89505303 -22.956012 0 82200 -22.956027 -22.956027 0.74014615 0.88328275 0.77966439 0.55749131 -22.956027 0 82300 -22.956027 -22.956027 0.75838352 0.97192212 0.26709488 1.0361336 -22.956027 0 82400 -22.956027 -22.956027 -0.049515659 -0.14361081 -0.15901092 0.15407475 -22.956027 0 82494 -22.956027 -22.956027 3.1864828e-05 -5.6288687e-06 6.5382547e-05 3.5840806e-05 -22.956027 0 Loop time of 1.61225 on 1 procs for 491 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9537610932 -22.9560274106 -22.9560274106 Force two-norm initial, final = 0.307841 4.70263e-07 Force max component initial, final = 0.295613 8.95738e-08 Final line search alpha, max atom move = 0.5 4.47869e-08 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3056 | 1.3056 | 1.3056 | 0.0 | 80.98 Neigh | 0.085521 | 0.085521 | 0.085521 | 0.0 | 5.30 Comm | 0.044173 | 0.044173 | 0.044173 | 0.0 | 2.74 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.04 Other | | 0.1762 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 45 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82494 -22.939601 -22.939601 83.355678 -6.0092485 -0.70831543 256.7846 -22.939601 0 82500 -22.940819 -22.940819 -7.6904587 -2.6614994 2.929389 -23.339266 -22.940819 0 82600 -22.941428 -22.941428 0.087048235 0.18678981 0.41802241 -0.34366752 -22.941428 0 82700 -22.94143 -22.94143 -0.0025519308 -0.0011893234 0.028170987 -0.034637456 -22.94143 0 82800 -22.94143 -22.94143 0.0035205733 0.033811009 0.00058664979 -0.023835939 -22.94143 0 82900 -22.94143 -22.94143 -0.004161281 -0.0029114202 0.00059701892 -0.010169442 -22.94143 0 82999 -22.94143 -22.94143 -3.7777666e-05 -5.2640731e-05 -3.3585875e-05 -2.7106391e-05 -22.94143 0 Loop time of 1.55827 on 1 procs for 505 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 = -22.9396008615 -22.9414303031 -22.9414303031 Force two-norm initial, final = 0.277011 8.18032e-08 Force max component initial, final = 0.266348 5.4636e-08 Final line search alpha, max atom move = 1 5.4636e-08 Iterations, force evaluations = 505 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2744 | 1.2744 | 1.2744 | 0.0 | 81.78 Neigh | 0.043122 | 0.043122 | 0.043122 | 0.0 | 2.77 Comm | 0.04817 | 0.04817 | 0.04817 | 0.0 | 3.09 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.04 Other | | 0.1918 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59662 ave 59662 max 59662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59662 Ave neighs/atom = 514.328 Neighbor list builds = 31 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 : 82999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82999 -22.927524 -22.927524 71.484684 -9.0170544 0.15021474 223.32089 -22.927524 0 83000 -22.927604 -22.927604 -46.85203 -55.103317 -51.324727 -34.128044 -22.927604 0 83100 -22.92891 -22.92891 -0.52406436 0.164899 -1.232024 -0.5050681 -22.92891 0 83200 -22.928914 -22.928914 0.072999492 0.11917856 0.24705538 -0.14723546 -22.928914 0 83300 -22.928914 -22.928914 0.10333063 0.12961518 0.1009913 0.079385422 -22.928914 0 83400 -22.928914 -22.928914 -0.35307215 -0.24903677 -0.30373481 -0.50644487 -22.928914 0 83500 -22.928914 -22.928914 -0.0028339989 -0.0017610279 -0.0020136672 -0.0047273017 -22.928914 0 83600 -22.928914 -22.928914 -1.8006812e-06 -3.6012622e-05 -0.00045823718 0.00048884776 -22.928914 0 83700 -22.928914 -22.928914 6.0773336e-08 -4.5372901e-07 8.2894719e-07 -1.9289817e-07 -22.928914 0 83800 -22.928914 -22.928914 -3.8813029e-07 -7.9899557e-07 -9.0422413e-07 5.3882883e-07 -22.928914 0 83900 -22.928914 -22.928914 1.4159413e-08 1.5867175e-08 -3.8426334e-08 6.5037397e-08 -22.928914 0 83980 -22.928914 -22.928914 9.1205397e-10 1.3243224e-09 8.5880657e-10 5.5303295e-10 -22.928914 0 Loop time of 2.51578 on 1 procs for 981 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 = -22.9275235844 -22.9289141013 -22.9289141013 Force two-norm initial, final = 0.240937 2.28686e-12 Force max component initial, final = 0.231767 1.37518e-12 Final line search alpha, max atom move = 1 1.37518e-12 Iterations, force evaluations = 981 1961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0519 | 2.0519 | 2.0519 | 0.0 | 81.56 Neigh | 0.080989 | 0.080989 | 0.080989 | 0.0 | 3.22 Comm | 0.11124 | 0.11124 | 0.11124 | 0.0 | 4.42 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.001189 | 0.001189 | 0.001189 | 0.0 | 0.05 Other | | 0.2702 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59615 ave 59615 max 59615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59615 Ave neighs/atom = 513.922 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 : 83980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83980 -22.917409 -22.917409 59.248342 -11.067464 0.28771208 188.52478 -22.917409 0 84000 -22.91831 -22.91831 -21.345463 3.2432236 -7.3584232 -59.921188 -22.91831 0 84100 -22.918412 -22.918412 0.48878392 2.1559193 1.3324069 -2.0219744 -22.918412 0 84200 -22.918413 -22.918413 0.43834102 0.82702748 0.98657441 -0.49857884 -22.918413 0 84300 -22.918413 -22.918413 -0.1152583 0.23153139 0.084443536 -0.66174981 -22.918413 0 84400 -22.918414 -22.918414 -0.062104385 -0.10874521 -0.097242414 0.019674467 -22.918414 0 84479 -22.918414 -22.918414 -0.0044928027 -0.0039863547 -0.0096088071 0.0001167537 -22.918414 0 Loop time of 1.24147 on 1 procs for 499 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 = -22.9174094581 -22.918413539 -22.918413539 Force two-norm initial, final = 0.20353 1.22598e-05 Force max component initial, final = 0.195753 9.98102e-06 Final line search alpha, max atom move = 1 9.98102e-06 Iterations, force evaluations = 499 997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0679 | 1.0679 | 1.0679 | 0.0 | 86.02 Neigh | 0.032292 | 0.032292 | 0.032292 | 0.0 | 2.60 Comm | 0.04756 | 0.04756 | 0.04756 | 0.0 | 3.83 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.05 Other | | 0.09305 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 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 : 84479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84479 -22.90915 -22.90915 48.026371 -11.3773 0.72820486 154.72821 -22.90915 0 84500 -22.909772 -22.909772 -12.333629 -30.047868 10.339557 -17.292577 -22.909772 0 84600 -22.909834 -22.909834 -2.9757779 -2.7962842 -1.5534014 -4.5776482 -22.909834 0 84700 -22.909835 -22.909835 0.15657259 -0.0083676124 0.36546639 0.112619 -22.909835 0 84800 -22.909835 -22.909835 -0.019620589 0.16664858 0.090105145 -0.31561549 -22.909835 0 84900 -22.909835 -22.909835 0.038296707 0.036967799 0.036996297 0.040926026 -22.909835 0 85000 -22.909835 -22.909835 0.0058813208 0.014300763 0.029302019 -0.02595882 -22.909835 0 85100 -22.909835 -22.909835 -0.0018133969 -0.0017102493 -0.00096724421 -0.0027626973 -22.909835 0 85181 -22.909835 -22.909835 -2.8916682e-05 -3.4393928e-05 3.0463983e-05 -8.2820101e-05 -22.909835 0 Loop time of 3.20991 on 1 procs for 702 steps with 116 atoms 37.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9091504611 -22.9098354301 -22.9098354301 Force two-norm initial, final = 0.167156 1.16426e-07 Force max component initial, final = 0.160729 8.60325e-08 Final line search alpha, max atom move = 1 8.60325e-08 Iterations, force evaluations = 702 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6863 | 2.6863 | 2.6863 | 0.0 | 83.69 Neigh | 0.12557 | 0.12557 | 0.12557 | 0.0 | 3.91 Comm | 0.095177 | 0.095177 | 0.095177 | 0.0 | 2.97 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.014113 | 0.014113 | 0.014113 | 0.0 | 0.44 Other | | 0.2886 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 Neighbor list builds = 25 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 : 85181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85181 -22.902647 -22.902647 37.749765 -9.8856352 0.97440512 122.16053 -22.902647 0 85200 -22.903028 -22.903028 29.304131 30.593428 22.978721 34.340245 -22.903028 0 85300 -22.90308 -22.90308 1.4352389 0.88880906 1.2919419 2.1249657 -22.90308 0 85400 -22.90308 -22.90308 0.26565546 0.099809823 0.32480606 0.37235049 -22.90308 0 85500 -22.90308 -22.90308 0.12447165 0.019317348 0.12254791 0.23154968 -22.90308 0 85600 -22.90308 -22.90308 -0.00023436661 0.0016231121 -0.001831137 -0.00049507498 -22.90308 0 85700 -22.90308 -22.90308 -0.00047998368 -0.00039353989 -0.00042301759 -0.00062339358 -22.90308 0 85800 -22.90308 -22.90308 -3.5063236e-08 -1.642788e-07 2.4937141e-07 -1.9028232e-07 -22.90308 0 85900 -22.90308 -22.90308 -6.0098114e-09 -1.3222427e-08 8.0755384e-09 -1.2882545e-08 -22.90308 0 86000 -22.90308 -22.90308 -7.2087709e-12 5.81745e-10 -3.790429e-10 -2.2432841e-10 -22.90308 0 86015 -22.90308 -22.90308 5.4939251e-10 1.9131006e-09 8.2333181e-10 -1.0882549e-09 -22.90308 0 Loop time of 3.70191 on 1 procs for 834 steps with 116 atoms 35.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9026470407 -22.9030798626 -22.9030798626 Force two-norm initial, final = 0.132014 2.56947e-12 Force max component initial, final = 0.126944 1.98865e-12 Final line search alpha, max atom move = 1 1.98865e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1446 | 3.1446 | 3.1446 | 0.0 | 84.94 Neigh | 0.07103 | 0.07103 | 0.07103 | 0.0 | 1.92 Comm | 0.10847 | 0.10847 | 0.10847 | 0.0 | 2.93 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.03 Other | | 0.3765 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59540 ave 59540 max 59540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59540 Ave neighs/atom = 513.276 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 : 86015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86015 -22.897805 -22.897805 27.693466 -8.1859449 1.0475751 90.218769 -22.897805 0 86100 -22.898045 -22.898045 4.0507089 3.4578404 6.4551122 2.2391742 -22.898045 0 86200 -22.898047 -22.898047 -0.28286213 0.30392222 -0.69972475 -0.45278384 -22.898047 0 86300 -22.898047 -22.898047 -0.27606218 0.35056424 -0.74230118 -0.4364496 -22.898047 0 86400 -22.898048 -22.898048 0.039735096 0.085860744 0.014123514 0.019221031 -22.898048 0 86500 -22.898048 -22.898048 -0.00015278293 0.00049940815 -0.0014401147 0.00048235772 -22.898048 0 86600 -22.898048 -22.898048 -1.9805126e-05 -0.00010846974 -3.5402265e-05 8.4456628e-05 -22.898048 0 86700 -22.898048 -22.898048 -1.2838049e-07 -1.4919746e-07 -8.927909e-08 -1.466649e-07 -22.898048 0 86727 -22.898048 -22.898048 -2.2085921e-09 -4.2938854e-09 -1.0099016e-09 -1.3219892e-09 -22.898048 0 Loop time of 3.05184 on 1 procs for 712 steps with 116 atoms 37.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.8978050268 -22.8980477423 -22.8980477423 Force two-norm initial, final = 0.0975982 5.39206e-11 Force max component initial, final = 0.0937789 1.13357e-11 Final line search alpha, max atom move = 0.5 5.66787e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5513 | 2.5513 | 2.5513 | 0.0 | 83.60 Neigh | 0.050681 | 0.050681 | 0.050681 | 0.0 | 1.66 Comm | 0.16919 | 0.16919 | 0.16919 | 0.0 | 5.54 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.03 Other | | 0.2795 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59556 ave 59556 max 59556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59556 Ave neighs/atom = 513.414 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 : 86727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86727 -22.89456 -22.89456 17.777518 -5.793703 -0.60456302 59.730821 -22.89456 0 86800 -22.894668 -22.894668 1.1744558 0.26593282 1.5417774 1.7156571 -22.894668 0 86900 -22.894669 -22.894669 0.037754123 0.15856015 0.10400136 -0.14929914 -22.894669 0 87000 -22.894669 -22.894669 -0.0040590278 -0.0041849583 -0.014588878 0.0065967534 -22.894669 0 87100 -22.894669 -22.894669 -0.00055823828 0.012332416 0.0035467326 -0.017553863 -22.894669 0 87200 -22.894669 -22.894669 -0.00010819839 -1.3443421e-05 -0.00027472081 -3.6430947e-05 -22.894669 0 87300 -22.894669 -22.894669 6.7569393e-08 -7.9915587e-08 1.2785544e-07 1.5476832e-07 -22.894669 0 87400 -22.894669 -22.894669 2.1248814e-08 2.0032631e-08 2.1921591e-08 2.179222e-08 -22.894669 0 87449 -22.894669 -22.894669 -3.3294575e-10 -5.5940463e-10 -3.633537e-10 -7.6078899e-11 -22.894669 0 Loop time of 2.97083 on 1 procs for 722 steps with 116 atoms 39.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.8945603809 -22.8946690725 -22.8946690725 Force two-norm initial, final = 0.0646735 1.07735e-12 Force max component initial, final = 0.0621017 5.817e-13 Final line search alpha, max atom move = 1 5.817e-13 Iterations, force evaluations = 722 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5681 | 2.5681 | 2.5681 | 0.0 | 86.44 Neigh | 0.017088 | 0.017088 | 0.017088 | 0.0 | 0.58 Comm | 0.066253 | 0.066253 | 0.066253 | 0.0 | 2.23 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.03 Other | | 0.3182 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59548 ave 59548 max 59548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59548 Ave neighs/atom = 513.345 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 : 87449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87449 -22.892868 -22.892868 9.0006898 -3.6013923 -0.10367945 30.707141 -22.892868 0 87500 -22.892897 -22.892897 -0.87960781 -1.9213293 -0.71521036 -0.00228381 -22.892897 0 87600 -22.892898 -22.892898 -0.091751877 0.0055370864 0.24447921 -0.52527192 -22.892898 0 87700 -22.892898 -22.892898 -0.14232643 -0.26824453 0.078896777 -0.23763153 -22.892898 0 87800 -22.892898 -22.892898 -0.053536264 -0.039180303 -0.068086432 -0.053342058 -22.892898 0 87900 -22.892898 -22.892898 -0.00027246013 -0.00068512651 -0.00031408685 0.00018183298 -22.892898 0 88000 -22.892898 -22.892898 -1.8028569e-05 9.812525e-05 -0.00017698379 2.4772835e-05 -22.892898 0 88100 -22.892898 -22.892898 -1.6044759e-07 -8.8317187e-07 3.1333663e-07 8.849248e-08 -22.892898 0 88200 -22.892898 -22.892898 -1.7300589e-08 -1.0972859e-08 -1.7108799e-08 -2.382011e-08 -22.892898 0 88300 -22.892898 -22.892898 9.2991822e-10 -2.6748403e-10 -2.290949e-09 5.3481877e-09 -22.892898 0 88367 -22.892898 -22.892898 -5.6467563e-09 -5.5646101e-09 -2.9123754e-09 -8.4632833e-09 -22.892898 0 Loop time of 3.58278 on 1 procs for 918 steps with 116 atoms 41.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.8928682376 -22.892898033 -22.892898033 Force two-norm initial, final = 0.0333431 1.13169e-11 Force max component initial, final = 0.0319306 8.80049e-12 Final line search alpha, max atom move = 1 8.80049e-12 Iterations, force evaluations = 918 1835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1754 | 3.1754 | 3.1754 | 0.0 | 88.63 Neigh | 0.013241 | 0.013241 | 0.013241 | 0.0 | 0.37 Comm | 0.11658 | 0.11658 | 0.11658 | 0.0 | 3.25 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.03 Other | | 0.2761 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 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 : 88367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88367 -22.8927 -22.8927 1.8182821 1.221391 0.092905166 4.1405502 -22.8927 0 88400 -22.8927 -22.8927 0.092988123 -0.024510861 0.30876172 -0.0052864938 -22.8927 0 88500 -22.8927 -22.8927 -0.071520974 -0.14449738 -0.02983844 -0.040227101 -22.8927 0 88600 -22.8927 -22.8927 -0.0014896498 -0.00067097699 -0.0022826362 -0.0015153361 -22.8927 0 88700 -22.8927 -22.8927 -0.00015586571 9.4354257e-05 -0.00019850937 -0.00036344201 -22.8927 0 88800 -22.8927 -22.8927 -6.8377341e-05 -3.4599491e-05 -0.00010758054 -6.2951996e-05 -22.8927 0 88900 -22.8927 -22.8927 6.0387154e-09 3.754326e-08 6.3912666e-09 -2.5818381e-08 -22.8927 0 89000 -22.8927 -22.8927 -1.4864367e-10 9.6393074e-11 -2.0510957e-10 -3.372145e-10 -22.8927 0 89001 -22.8927 -22.8927 1.7317631e-10 -2.7988245e-10 4.6521272e-10 3.3419865e-10 -22.8927 0 Loop time of 2.4602 on 1 procs for 634 steps with 116 atoms 39.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.8926995394 -22.8927000172 -22.8927000172 Force two-norm initial, final = 0.00461274 8.3552e-13 Force max component initial, final = 0.00430585 4.83792e-13 Final line search alpha, max atom move = 1 4.83792e-13 Iterations, force evaluations = 634 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1276 | 2.1276 | 2.1276 | 0.0 | 86.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034352 | 0.034352 | 0.034352 | 0.0 | 1.40 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.03 Other | | 0.2973 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59518 ave 59518 max 59518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59518 Ave neighs/atom = 513.086 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 : 89001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89001 -22.894036 -22.894036 -6.7119979 2.5802745 0.14144946 -22.857718 -22.894036 0 89100 -22.894053 -22.894053 -0.52778253 -1.1882568 -0.52476903 0.12967826 -22.894053 0 89200 -22.894053 -22.894053 -0.045152928 -0.06370275 0.10368969 -0.17544572 -22.894053 0 89300 -22.894053 -22.894053 -0.018110142 -0.0085315687 -0.011734362 -0.034064497 -22.894053 0 89400 -22.894053 -22.894053 -0.006727267 -0.01394448 0.0066980585 -0.012935379 -22.894053 0 89500 -22.894053 -22.894053 -0.00015980423 3.433764e-05 -0.00010612718 -0.00040762316 -22.894053 0 89600 -22.894053 -22.894053 -4.5779876e-06 -6.4832567e-07 -1.9088523e-06 -1.1176785e-05 -22.894053 0 89699 -22.894053 -22.894053 1.3740596e-06 1.3205628e-06 -7.0032652e-07 3.5019425e-06 -22.894053 0 Loop time of 2.5472 on 1 procs for 698 steps with 116 atoms 42.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.8940360466 -22.8940534102 -22.8940534102 Force two-norm initial, final = 0.0248109 4.02423e-09 Force max component initial, final = 0.0237706 3.64179e-09 Final line search alpha, max atom move = 1 3.64179e-09 Iterations, force evaluations = 698 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1712 | 2.1712 | 2.1712 | 0.0 | 85.24 Neigh | 0.0036571 | 0.0036571 | 0.0036571 | 0.0 | 0.14 Comm | 0.11794 | 0.11794 | 0.11794 | 0.0 | 4.63 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.04 Other | | 0.2534 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59518 ave 59518 max 59518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59518 Ave neighs/atom = 513.086 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 : 89699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89699 -22.896914 -22.896914 -15.485884 4.2516212 -0.59753872 -50.111734 -22.896914 0 89700 -22.896918 -22.896918 7.4818596 11.499185 9.7115657 1.2348278 -22.896918 0 89800 -22.896995 -22.896995 1.3927151 0.28316933 1.0772419 2.817734 -22.896995 0 89900 -22.896995 -22.896995 0.00035456735 -0.0066090351 0.049024661 -0.041351923 -22.896995 0 90000 -22.896995 -22.896995 -0.043625897 -0.15706274 -0.12058385 0.1467689 -22.896995 0 90100 -22.896995 -22.896995 0.00013750443 0.0001203116 9.0520866e-05 0.00020168083 -22.896995 0 90191 -22.896995 -22.896995 1.0368691e-07 -1.168868e-06 1.4424061e-06 3.7522676e-08 -22.896995 0 Loop time of 1.68441 on 1 procs for 492 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.8969142217 -22.896995471 -22.896995471 Force two-norm initial, final = 0.0541626 3.7958e-09 Force max component initial, final = 0.0521099 1.49974e-09 Final line search alpha, max atom move = 0.5 7.49871e-10 Iterations, force evaluations = 492 983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3984 | 1.3984 | 1.3984 | 0.0 | 83.02 Neigh | 0.01844 | 0.01844 | 0.01844 | 0.0 | 1.09 Comm | 0.039239 | 0.039239 | 0.039239 | 0.0 | 2.33 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.04 Other | | 0.2275 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 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 : 90191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90191 -22.901384 -22.901384 -23.309375 6.3039917 -0.34708726 -75.885028 -22.901384 0 90200 -22.901514 -22.901514 16.554619 7.4169318 28.865151 13.381773 -22.901514 0 90300 -22.901575 -22.901575 -0.39428385 -0.62094291 -0.79964013 0.23773151 -22.901575 0 90400 -22.901575 -22.901575 -0.016577718 -0.0058020153 -0.044976505 0.0010453666 -22.901575 0 90500 -22.901575 -22.901575 -0.0096135726 -0.015259991 -0.014528118 0.000947392 -22.901575 0 90549 -22.901575 -22.901575 1.7504977e-06 0.00028308623 -0.0002430997 -3.4735039e-05 -22.901575 0 Loop time of 1.14057 on 1 procs for 358 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9013838056 -22.9015747401 -22.9015747401 Force two-norm initial, final = 0.0820345 1.05539e-06 Force max component initial, final = 0.0789004 2.94272e-07 Final line search alpha, max atom move = 0.5 1.47136e-07 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94397 | 0.94397 | 0.94397 | 0.0 | 82.76 Neigh | 0.013322 | 0.013322 | 0.013322 | 0.0 | 1.17 Comm | 0.055142 | 0.055142 | 0.055142 | 0.0 | 4.83 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.04 Other | | 0.1276 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59542 ave 59542 max 59542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59542 Ave neighs/atom = 513.293 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 : 90549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90549 -22.907506 -22.907506 -32.562758 7.3961709 -2.1872581 -102.89719 -22.907506 0 90600 -22.907837 -22.907837 -3.6768148 -0.61342479 -9.9187072 -0.49831248 -22.907837 0 90700 -22.907856 -22.907856 1.6746647 1.6231519 4.3119895 -0.91114746 -22.907856 0 90800 -22.907858 -22.907858 -0.53920259 -1.2952755 0.20693929 -0.52927157 -22.907858 0 90900 -22.907858 -22.907858 -0.05356393 -0.0084345799 -0.10978377 -0.042473443 -22.907858 0 91000 -22.907859 -22.907859 -0.0074008486 -0.031782121 0.0069926376 0.0025869373 -22.907859 0 91060 -22.907859 -22.907859 -0.00011539014 0.0004916572 -0.00050594099 -0.00033188664 -22.907859 0 Loop time of 1.48132 on 1 procs for 511 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 = -22.9075056511 -22.9078585092 -22.9078585092 Force two-norm initial, final = 0.111098 9.24701e-07 Force max component initial, final = 0.106965 5.25811e-07 Final line search alpha, max atom move = 1 5.25811e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2219 | 1.2219 | 1.2219 | 0.0 | 82.49 Neigh | 0.049919 | 0.049919 | 0.049919 | 0.0 | 3.37 Comm | 0.043497 | 0.043497 | 0.043497 | 0.0 | 2.94 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.05 Other | | 0.1652 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59494 ave 59494 max 59494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59494 Ave neighs/atom = 512.879 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 : 91060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91060 -22.915375 -22.915375 -39.738349 9.1856006 -0.44872541 -127.95192 -22.915375 0 91100 -22.915897 -22.915897 -9.9248083 -10.738104 -7.1876692 -11.848652 -22.915897 0 91200 -22.915935 -22.915935 0.61742685 0.98467052 0.54789768 0.31971236 -22.915935 0 91300 -22.915935 -22.915935 -0.082129397 0.037308301 0.25745108 -0.54114757 -22.915935 0 91400 -22.915935 -22.915935 -0.097101445 -0.064151325 -0.20699696 -0.020156046 -22.915935 0 91500 -22.915935 -22.915935 0.00078569197 0.0052798747 -9.1542509e-05 -0.0028312563 -22.915935 0 91600 -22.915935 -22.915935 1.795244e-05 3.1046217e-05 1.4358678e-05 8.4524268e-06 -22.915935 0 91700 -22.915935 -22.915935 2.3681273e-07 -2.1953858e-07 3.4859189e-07 5.8138488e-07 -22.915935 0 91800 -22.915935 -22.915935 -3.9045451e-08 -3.8223041e-08 -4.7075911e-08 -3.1837401e-08 -22.915935 0 91900 -22.915935 -22.915935 -2.1053369e-08 -6.8186555e-09 -6.7585424e-08 1.1243974e-08 -22.915935 0 91921 -22.915935 -22.915935 -8.8864803e-10 -9.6887859e-10 -3.4164198e-09 1.7193543e-09 -22.915935 0 Loop time of 2.8292 on 1 procs for 861 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 = -22.9153754337 -22.9159350734 -22.9159350734 Force two-norm initial, final = 0.138175 5.26591e-12 Force max component initial, final = 0.132973 3.54939e-12 Final line search alpha, max atom move = 1 3.54939e-12 Iterations, force evaluations = 861 1721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3814 | 2.3814 | 2.3814 | 0.0 | 84.17 Neigh | 0.061363 | 0.061363 | 0.061363 | 0.0 | 2.17 Comm | 0.097885 | 0.097885 | 0.097885 | 0.0 | 3.46 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.04 Other | | 0.2872 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59454 ave 59454 max 59454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59454 Ave neighs/atom = 512.534 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 : 91921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91921 -22.925084 -22.925084 -48.223572 9.0319099 -0.35829532 -153.34433 -22.925084 0 92000 -22.925898 -22.925898 -2.2422937 -3.5009281 2.3283421 -5.5542951 -22.925898 0 92100 -22.925905 -22.925905 -0.32454632 -1.1190113 -0.36185158 0.5072239 -22.925905 0 92200 -22.925905 -22.925905 0.0029715981 0.006922933 0.0061533737 -0.0041615125 -22.925905 0 92300 -22.925905 -22.925905 -0.016771437 -0.017990887 -0.017298607 -0.015024816 -22.925905 0 92328 -22.925905 -22.925905 1.6197395e-06 -0.00014143745 -8.2057638e-05 0.0002283543 -22.925905 0 Loop time of 1.38621 on 1 procs for 407 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9250840702 -22.9259046491 -22.9259046491 Force two-norm initial, final = 0.16549 8.49289e-07 Force max component initial, final = 0.159307 2.37234e-07 Final line search alpha, max atom move = 0.5 1.18617e-07 Iterations, force evaluations = 407 813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1051 | 1.1051 | 1.1051 | 0.0 | 79.72 Neigh | 0.076039 | 0.076039 | 0.076039 | 0.0 | 5.49 Comm | 0.053946 | 0.053946 | 0.053946 | 0.0 | 3.89 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.04 Other | | 0.1505 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59486 ave 59486 max 59486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59486 Ave neighs/atom = 512.81 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 : 92328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92328 -22.936739 -22.936739 -56.375302 8.5908587 -0.11893408 -177.59783 -22.936739 0 92400 -22.937835 -22.937835 -1.827101 19.034144 -14.013986 -10.501461 -22.937835 0 92500 -22.937867 -22.937867 -0.73144196 -0.090375083 -0.60373382 -1.500217 -22.937867 0 92600 -22.937867 -22.937867 0.011169644 -0.062163154 0.084295247 0.01137684 -22.937867 0 92700 -22.937867 -22.937867 0.0053284608 0.0070501462 -0.0040899954 0.013025232 -22.937867 0 92800 -22.937867 -22.937867 0.0048299303 0.0037304361 0.0032412325 0.0075181222 -22.937867 0 92900 -22.937867 -22.937867 0.0019166249 -0.0018441697 0.0022982088 0.0052958356 -22.937867 0 93000 -22.937867 -22.937867 8.9260697e-05 -0.00017652066 0.0001543607 0.00028994205 -22.937867 0 93039 -22.937867 -22.937867 1.1794354e-06 8.3042607e-05 -7.036199e-05 -9.1423107e-06 -22.937867 0 Loop time of 2.44152 on 1 procs for 711 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9367392278 -22.9378673387 -22.9378673387 Force two-norm initial, final = 0.191637 2.73751e-07 Force max component initial, final = 0.184428 8.61902e-08 Final line search alpha, max atom move = 0.5 4.30951e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9155 | 1.9155 | 1.9155 | 0.0 | 78.45 Neigh | 0.14216 | 0.14216 | 0.14216 | 0.0 | 5.82 Comm | 0.078874 | 0.078874 | 0.078874 | 0.0 | 3.23 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.04 Other | | 0.304 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 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 : 93039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93039 -22.950408 -22.950408 -64.900199 5.9633516 0.2260912 -200.89004 -22.950408 0 93100 -22.951825 -22.951825 16.936902 5.1989686 18.653267 26.958472 -22.951825 0 93200 -22.951888 -22.951888 -1.1591767 -0.92780057 -0.00097268322 -2.5487567 -22.951888 0 93300 -22.951888 -22.951888 -0.030411779 0.015197227 -0.051258891 -0.055173672 -22.951888 0 93400 -22.951888 -22.951888 -0.00070506378 -0.00075983373 -0.00074875154 -0.00060660607 -22.951888 0 93500 -22.951888 -22.951888 0.00040131292 0.00033498545 0.00030734649 0.00056160683 -22.951888 0 93600 -22.951888 -22.951888 0.00071626363 0.00089218199 0.00091985749 0.00033675142 -22.951888 0 93700 -22.951888 -22.951888 -1.3291996e-05 3.107823e-05 4.4032623e-05 -0.00011498684 -22.951888 0 93745 -22.951888 -22.951888 -2.144511e-08 2.3085473e-06 -2.1412656e-06 -2.31617e-07 -22.951888 0 Loop time of 1.97497 on 1 procs for 706 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9504075447 -22.9518881191 -22.9518881191 Force two-norm initial, final = 0.216693 4.65708e-08 Force max component initial, final = 0.208517 9.72508e-09 Final line search alpha, max atom move = 0.5 4.86254e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5918 | 1.5918 | 1.5918 | 0.0 | 80.60 Neigh | 0.087867 | 0.087867 | 0.087867 | 0.0 | 4.45 Comm | 0.085942 | 0.085942 | 0.085942 | 0.0 | 4.35 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.04 Other | | 0.2083 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 93745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93745 -22.966103 -22.966103 -72.950732 1.6906494 1.1651052 -221.70795 -22.966103 0 93800 -22.967887 -22.967887 -5.9780065 -7.9852305 -7.1248532 -2.8239356 -22.967887 0 93900 -22.967943 -22.967943 0.28347436 0.37425821 0.10546497 0.37069991 -22.967943 0 94000 -22.967943 -22.967943 0.011591515 0.014776562 -0.31009541 0.33009339 -22.967943 0 94100 -22.967943 -22.967943 0.031084414 0.0087224252 -0.020387483 0.1049183 -22.967943 0 94200 -22.967943 -22.967943 0.01387065 0.012445055 0.014856894 0.01431 -22.967943 0 94300 -22.967943 -22.967943 0.0033610541 -0.0024108385 -0.00061036169 0.013104362 -22.967943 0 94400 -22.967943 -22.967943 -0.00063306671 -0.0011860789 -0.0012882236 0.00057510239 -22.967943 0 94451 -22.967943 -22.967943 -1.1103117e-06 -7.117488e-06 5.7655876e-06 -1.9790348e-06 -22.967943 0 Loop time of 2.41563 on 1 procs for 706 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9661025396 -22.967943136 -22.967943136 Force two-norm initial, final = 0.239158 1.42556e-07 Force max component initial, final = 0.23 3.40186e-08 Final line search alpha, max atom move = 0.5 1.70093e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0219 | 2.0219 | 2.0219 | 0.0 | 83.70 Neigh | 0.069967 | 0.069967 | 0.069967 | 0.0 | 2.90 Comm | 0.11868 | 0.11868 | 0.11868 | 0.0 | 4.91 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.04 Other | | 0.204 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 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 : 94451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94451 -22.98363 -22.98363 -79.01904 -3.5774693 3.6623389 -237.14199 -22.98363 0 94500 -22.985709 -22.985709 -1.6929597 2.2733198 23.909284 -31.261483 -22.985709 0 94600 -22.98579 -22.98579 1.4510188 2.7617281 1.2483781 0.34295023 -22.98579 0 94700 -22.985792 -22.985792 0.015747262 0.03625675 0.024057719 -0.013072684 -22.985792 0 94800 -22.985792 -22.985792 8.6285363e-05 -8.9753261e-05 0.00042053541 -7.1926056e-05 -22.985792 0 94900 -22.985792 -22.985792 7.0506974e-06 1.2259992e-05 2.2657017e-05 -1.3764917e-05 -22.985792 0 95000 -22.985792 -22.985792 1.8412004e-08 7.5582972e-08 1.6155658e-08 -3.650262e-08 -22.985792 0 95100 -22.985792 -22.985792 8.8388356e-10 -1.591241e-10 2.0755838e-09 7.3519104e-10 -22.985792 0 95172 -22.985792 -22.985792 -5.1920939e-10 -3.5039763e-10 -4.8506094e-10 -7.221696e-10 -22.985792 0 Loop time of 2.29719 on 1 procs for 721 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 = -22.9836297145 -22.9857916306 -22.9857916306 Force two-norm initial, final = 0.25602 1.07567e-12 Force max component initial, final = 0.245866 7.48774e-13 Final line search alpha, max atom move = 1 7.48774e-13 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8266 | 1.8266 | 1.8266 | 0.0 | 79.51 Neigh | 0.11879 | 0.11879 | 0.11879 | 0.0 | 5.17 Comm | 0.10107 | 0.10107 | 0.10107 | 0.0 | 4.40 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.04 Other | | 0.2496 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 95172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95172 -23.002505 -23.002505 -83.024533 -11.756358 7.3110198 -244.62826 -23.002505 0 95200 -23.004621 -23.004621 4.4585756 2.8216561 6.4732235 4.0808471 -23.004621 0 95300 -23.004867 -23.004867 -0.2137995 -1.1035159 0.32176845 0.14034896 -23.004867 0 95400 -23.004868 -23.004868 -0.23026543 -0.03103971 -0.010586205 -0.64917038 -23.004868 0 95500 -23.004868 -23.004868 -0.11185397 -0.4265582 0.09814927 -0.0071529971 -23.004868 0 95600 -23.004868 -23.004868 -0.20915533 -0.054812171 -0.11743844 -0.45521538 -23.004868 0 95700 -23.004868 -23.004868 -0.012486494 0.043001474 -0.025409609 -0.055051347 -23.004868 0 95800 -23.004868 -23.004868 -0.024620712 -0.078293251 0.04716397 -0.042732854 -23.004868 0 95900 -23.004868 -23.004868 -0.00077859632 0.00048851552 7.4067752e-05 -0.0028983722 -23.004868 0 96000 -23.004868 -23.004868 -5.8783235e-07 -6.3171695e-06 6.3228532e-06 -1.7691808e-06 -23.004868 0 96100 -23.004868 -23.004868 2.9423069e-08 -3.2166098e-08 9.6964864e-08 2.3470441e-08 -23.004868 0 96184 -23.004868 -23.004868 -4.3975509e-09 -2.6294632e-09 -1.2750617e-09 -9.2881279e-09 -23.004868 0 Loop time of 3.32326 on 1 procs for 1012 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 = -23.0025051383 -23.0048683489 -23.0048683489 Force two-norm initial, final = 0.264624 1.02896e-11 Force max component initial, final = 0.25347 9.62456e-12 Final line search alpha, max atom move = 1 9.62456e-12 Iterations, force evaluations = 1012 2023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8513 | 2.8513 | 2.8513 | 0.0 | 85.80 Neigh | 0.14304 | 0.14304 | 0.14304 | 0.0 | 4.30 Comm | 0.091532 | 0.091532 | 0.091532 | 0.0 | 2.75 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0012443 | 0.0012443 | 0.0012443 | 0.0 | 0.04 Other | | 0.2359 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 47 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 : 96184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96184 -23.021761 -23.021761 -82.800252 -22.342594 13.108836 -239.167 -23.021761 0 96200 -23.02373 -23.02373 13.88765 8.8538817 27.162376 5.6466924 -23.02373 0 96300 -23.024047 -23.024047 -0.49695164 -2.5754143 0.29362208 0.79093726 -23.024047 0 96400 -23.024053 -23.024053 -0.84468423 -1.2645171 -0.43633292 -0.83320268 -23.024053 0 96500 -23.024053 -23.024053 0.068701719 0.11158548 0.077865529 0.016654145 -23.024053 0 96600 -23.024053 -23.024053 -0.053704231 -0.080710778 0.094348282 -0.1747502 -23.024053 0 96700 -23.024053 -23.024053 -0.039365687 -0.043888723 -0.025206134 -0.049002204 -23.024053 0 96800 -23.024053 -23.024053 0.0089660158 0.021554871 0.0068082568 -0.00146508 -23.024053 0 96900 -23.024053 -23.024053 -0.00063201264 0.00035937982 -0.0031112147 0.00085579693 -23.024053 0 97000 -23.024053 -23.024053 0.0035868296 0.0050031422 -0.0077818526 0.013539199 -23.024053 0 97100 -23.024053 -23.024053 0.0010265098 -0.0010666983 0.00054102987 0.0036051979 -23.024053 0 97145 -23.024053 -23.024053 -9.0987979e-05 -0.0083012173 4.745824e-05 0.0079807951 -23.024053 0 Loop time of 3.35922 on 1 procs for 961 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0217613753 -23.0240534133 -23.0240534133 Force two-norm initial, final = 0.259937 1.21438e-05 Force max component initial, final = 0.247654 8.58974e-06 Final line search alpha, max atom move = 1 8.58974e-06 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7471 | 2.7471 | 2.7471 | 0.0 | 81.78 Neigh | 0.13271 | 0.13271 | 0.13271 | 0.0 | 3.95 Comm | 0.083163 | 0.083163 | 0.083163 | 0.0 | 2.48 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.01 Modify | 0.0013027 | 0.0013027 | 0.0013027 | 0.0 | 0.04 Other | | 0.3946 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 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 : 97145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97145 -23.039707 -23.039707 -77.464868 -35.370925 20.896506 -217.92019 -23.039707 0 97200 -23.041526 -23.041526 -22.195154 8.2003601 -29.853979 -44.931844 -23.041526 0 97300 -23.041591 -23.041591 0.18290761 -0.43860813 0.70897969 0.27835128 -23.041591 0 97400 -23.041591 -23.041591 -0.22470813 -0.17924158 -0.3068487 -0.18803411 -23.041591 0 97500 -23.041592 -23.041592 0.019960097 0.0038474753 0.028841905 0.027190911 -23.041592 0 97600 -23.041592 -23.041592 0.00051829614 -7.5271684e-05 -0.00067835628 0.0023085164 -23.041592 0 97700 -23.041592 -23.041592 -8.262656e-05 -0.00028989726 4.796498e-05 -5.9473997e-06 -23.041592 0 97800 -23.041592 -23.041592 6.0582652e-05 0.00012794698 8.547737e-05 -3.1676396e-05 -23.041592 0 97900 -23.041592 -23.041592 3.7244456e-06 3.9358403e-06 4.3994683e-06 2.8380282e-06 -23.041592 0 98000 -23.041592 -23.041592 1.747632e-08 -5.9463471e-08 -3.4152907e-08 1.4604534e-07 -23.041592 0 98083 -23.041592 -23.041592 -5.7384441e-09 -6.6609559e-09 -6.8193557e-09 -3.7350209e-09 -23.041592 0 Loop time of 3.0458 on 1 procs for 938 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 = -23.0397071117 -23.0415916191 -23.0415916191 Force two-norm initial, final = 0.239323 1.25232e-11 Force max component initial, final = 0.225518 7.05294e-12 Final line search alpha, max atom move = 1 7.05294e-12 Iterations, force evaluations = 938 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4502 | 2.4502 | 2.4502 | 0.0 | 80.44 Neigh | 0.16033 | 0.16033 | 0.16033 | 0.0 | 5.26 Comm | 0.077576 | 0.077576 | 0.077576 | 0.0 | 2.55 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.04 Other | | 0.3564 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 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 : 98083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98083 -23.05414 -23.05414 -61.136882 -47.607178 32.833805 -168.63727 -23.05414 0 98100 -23.055101 -23.055101 3.1069378 4.5602894 -0.14507485 4.9055988 -23.055101 0 98200 -23.055274 -23.055274 -1.3072198 0.011276862 -0.99100825 -2.941928 -23.055274 0 98300 -23.055277 -23.055277 -0.042019208 -0.051981405 -0.27349171 0.19941549 -23.055277 0 98400 -23.055277 -23.055277 0.12956977 0.39013351 0.29746366 -0.29888788 -23.055277 0 98500 -23.055277 -23.055277 0.031620501 0.010845949 0.040931928 0.043083627 -23.055277 0 98600 -23.055277 -23.055277 -0.00062078105 -0.0014826399 0.0034773534 -0.0038570566 -23.055277 0 98700 -23.055277 -23.055277 -0.0041632488 -0.0050215096 -0.0030358829 -0.004432354 -23.055277 0 98789 -23.055277 -23.055277 -2.0258864e-07 -3.2498093e-06 4.12797e-06 -1.4859266e-06 -23.055277 0 Loop time of 2.26902 on 1 procs for 706 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0541396612 -23.0552771701 -23.0552771701 Force two-norm initial, final = 0.192033 1.34336e-07 Force max component initial, final = 0.174425 3.18156e-08 Final line search alpha, max atom move = 0.5 1.59078e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8014 | 1.8014 | 1.8014 | 0.0 | 79.39 Neigh | 0.077451 | 0.077451 | 0.077451 | 0.0 | 3.41 Comm | 0.14028 | 0.14028 | 0.14028 | 0.0 | 6.18 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.04 Other | | 0.2488 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 98789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98789 -23.06286 -23.06286 -38.140102 -59.779764 45.331155 -99.971696 -23.06286 0 98800 -23.063167 -23.063167 53.419145 40.083865 54.383488 65.790081 -23.063167 0 98900 -23.063254 -23.063254 -0.41451031 -0.56751126 0.12503137 -0.80105105 -23.063254 0 99000 -23.063255 -23.063255 0.30972644 0.72026225 -0.32556468 0.53448174 -23.063255 0 99100 -23.063255 -23.063255 -0.0054222764 -0.00062075932 -0.0079778134 -0.0076682566 -23.063255 0 99200 -23.063255 -23.063255 -0.0006312645 -0.0011369187 -0.00012209316 -0.00063478163 -23.063255 0 99300 -23.063255 -23.063255 3.6016996e-06 1.0123388e-05 -4.1480727e-06 4.8297837e-06 -23.063255 0 99400 -23.063255 -23.063255 -6.0656577e-08 -1.5238144e-07 -1.4381745e-07 1.1422917e-07 -23.063255 0 99416 -23.063255 -23.063255 -7.9252781e-09 -2.9451752e-08 1.1378677e-08 -5.7027588e-09 -23.063255 0 Loop time of 2.06555 on 1 procs for 627 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0628603185 -23.0632546883 -23.0632546883 Force two-norm initial, final = 0.13312 3.75703e-11 Force max component initial, final = 0.103363 3.04491e-11 Final line search alpha, max atom move = 1 3.04491e-11 Iterations, force evaluations = 627 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7362 | 1.7362 | 1.7362 | 0.0 | 84.05 Neigh | 0.051176 | 0.051176 | 0.051176 | 0.0 | 2.48 Comm | 0.04723 | 0.04723 | 0.04723 | 0.0 | 2.29 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.04 Other | | 0.2301 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 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 : 99416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99416 -23.064903 -23.064903 -7.9248486 -60.428254 57.284506 -20.630798 -23.064903 0 99500 -23.064934 -23.064934 -0.11371769 -0.17428902 -0.11779894 -0.049065113 -23.064934 0 99600 -23.064934 -23.064934 0.0013630446 0.002337947 0.0033275885 -0.0015764019 -23.064934 0 99700 -23.064934 -23.064934 -9.9319521e-05 -0.00041320927 -0.00021998133 0.00033523204 -23.064934 0 99800 -23.064934 -23.064934 -1.4303194e-07 4.4976309e-07 -5.9838657e-07 -2.8047234e-07 -23.064934 0 Loop time of 1.26729 on 1 procs for 384 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0649026789 -23.0649343895 -23.0649343895 Force two-norm initial, final = 0.088929 1.7248e-09 Force max component initial, final = 0.0624638 6.18354e-10 Final line search alpha, max atom move = 0.5 3.09177e-10 Iterations, force evaluations = 384 767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0496 | 1.0496 | 1.0496 | 0.0 | 82.83 Neigh | 0.020945 | 0.020945 | 0.020945 | 0.0 | 1.65 Comm | 0.042568 | 0.042568 | 0.042568 | 0.0 | 3.36 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.04 Other | | 0.1536 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99800 -23.060384 -23.060384 21.770001 4.1259654 3.309499 57.874538 -23.060384 0 99900 -23.060505 -23.060505 0.15390849 0.1672272 0.17409813 0.12040015 -23.060505 0 100000 -23.060505 -23.060505 0.021349988 0.019170486 0.015019582 0.029859897 -23.060505 0 100079 -23.060505 -23.060505 -0.0025716098 0.00068843616 -0.0032166751 -0.0051865903 -23.060505 0 Loop time of 0.968638 on 1 procs for 279 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 = -23.0603836226 -23.0605052853 -23.0605052853 Force two-norm initial, final = 0.0629913 6.37758e-06 Force max component initial, final = 0.0598214 5.36085e-06 Final line search alpha, max atom move = 1 5.36085e-06 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78719 | 0.78719 | 0.78719 | 0.0 | 81.27 Neigh | 0.049603 | 0.049603 | 0.049603 | 0.0 | 5.12 Comm | 0.033692 | 0.033692 | 0.033692 | 0.0 | 3.48 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.04 Other | | 0.09775 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 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 : 100079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100079 -23.05584 -23.05584 22.666633 -53.895856 60.921229 60.974524 -23.05584 0 100100 -23.055972 -23.055972 -4.8116574 -18.988853 1.3297434 3.2241375 -23.055972 0 100200 -23.055985 -23.055985 0.051231673 -1.5122939 2.3268935 -0.66090465 -23.055985 0 100300 -23.055986 -23.055986 0.034763577 0.43355036 -0.0047753982 -0.32448423 -23.055986 0 100400 -23.055986 -23.055986 -0.090224265 -0.076644916 0.015816909 -0.20984479 -23.055986 0 100500 -23.055986 -23.055986 -0.023140512 0.026446876 -0.1265299 0.030661491 -23.055986 0 100600 -23.055986 -23.055986 -0.033920544 -0.026753746 -0.026283587 -0.048724298 -23.055986 0 100700 -23.055986 -23.055986 0.00070280164 -0.001094758 0.010405858 -0.0072026946 -23.055986 0 100800 -23.055986 -23.055986 0.0027826318 0.0026705917 0.0024724269 0.0032048769 -23.055986 0 100817 -23.055986 -23.055986 -0.0014119931 0.0013146517 0.001481809 -0.00703244 -23.055986 0 Loop time of 2.35203 on 1 procs for 738 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 = -23.0558401787 -23.0559860851 -23.0559860851 Force two-norm initial, final = 0.106936 7.72241e-06 Force max component initial, final = 0.0630331 7.26959e-06 Final line search alpha, max atom move = 1 7.26959e-06 Iterations, force evaluations = 738 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0433 | 2.0433 | 2.0433 | 0.0 | 86.88 Neigh | 0.015384 | 0.015384 | 0.015384 | 0.0 | 0.65 Comm | 0.085173 | 0.085173 | 0.085173 | 0.0 | 3.62 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.04 Other | | 0.207 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 100817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100817 -23.048247 -23.048247 38.317908 -47.391563 59.791813 102.55348 -23.048247 0 100900 -23.048607 -23.048607 2.8783131 4.1758768 1.0084151 3.4506475 -23.048607 0 101000 -23.048612 -23.048612 -0.088788533 -0.13857047 -0.032035076 -0.095760055 -23.048612 0 101100 -23.048612 -23.048612 -0.00053430318 -0.00068703742 -0.00021877325 -0.00069709887 -23.048612 0 101172 -23.048612 -23.048612 7.472889e-08 -2.6699187e-06 8.9229266e-07 2.0018127e-06 -23.048612 0 Loop time of 1.1963 on 1 procs for 355 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0482473825 -23.0486119981 -23.0486119981 Force two-norm initial, final = 0.136141 1.1247e-07 Force max component initial, final = 0.106029 1.87536e-08 Final line search alpha, max atom move = 0.5 9.3768e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99638 | 0.99638 | 0.99638 | 0.0 | 83.29 Neigh | 0.043662 | 0.043662 | 0.043662 | 0.0 | 3.65 Comm | 0.049253 | 0.049253 | 0.049253 | 0.0 | 4.12 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.04 Other | | 0.1065 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 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 : 101172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101172 -23.039797 -23.039797 43.722442 -39.318103 52.802814 117.68261 -23.039797 0 101200 -23.040219 -23.040219 -4.4653114 0.92366243 -4.2466612 -10.072935 -23.040219 0 101300 -23.040259 -23.040259 0.032423261 0.33052973 -0.39713725 0.1638773 -23.040259 0 101400 -23.04026 -23.04026 0.021519427 0.12172999 -0.21624965 0.15907794 -23.04026 0 101500 -23.04026 -23.04026 -0.016955927 0.023551851 -0.039233811 -0.03518582 -23.04026 0 101600 -23.04026 -23.04026 -0.015448878 0.013288199 -0.042218342 -0.017416491 -23.04026 0 101700 -23.04026 -23.04026 -0.0033389576 -0.0014909178 0.00110593 -0.0096318852 -23.04026 0 101800 -23.04026 -23.04026 -0.0008151211 -0.0011379428 -0.0020115851 0.00070416456 -23.04026 0 101886 -23.04026 -23.04026 -3.0073483e-06 5.0950845e-05 4.7734835e-05 -0.00010770773 -23.04026 0 Loop time of 2.53207 on 1 procs for 714 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0397967704 -23.0402596047 -23.0402596047 Force two-norm initial, final = 0.144346 3.55619e-07 Force max component initial, final = 0.121697 1.11376e-07 Final line search alpha, max atom move = 0.5 5.56878e-08 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1206 | 2.1206 | 2.1206 | 0.0 | 83.75 Neigh | 0.054349 | 0.054349 | 0.054349 | 0.0 | 2.15 Comm | 0.077472 | 0.077472 | 0.077472 | 0.0 | 3.06 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.04 Other | | 0.2786 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59834 ave 59834 max 59834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59834 Ave neighs/atom = 515.81 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 : 101886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101886 -23.031843 -23.031843 41.495499 -32.462858 44.146772 112.80258 -23.031843 0 101900 -23.03219 -23.03219 -17.255749 -23.991572 -43.703419 15.927742 -23.03219 0 102000 -23.032265 -23.032265 0.27799623 0.071902725 0.4683435 0.29374248 -23.032265 0 102100 -23.032265 -23.032265 -0.21417461 -0.089085465 -0.25841875 -0.2950196 -23.032265 0 102200 -23.032266 -23.032266 -0.1950683 -0.17974138 -0.45052874 0.045065224 -23.032266 0 102300 -23.032266 -23.032266 -0.014992843 0.012293983 0.0063030204 -0.063575531 -23.032266 0 102400 -23.032266 -23.032266 0.011394679 0.012295326 0.025316139 -0.0034274287 -23.032266 0 102500 -23.032266 -23.032266 0.002984867 0.033234573 0.023546724 -0.047826696 -23.032266 0 102600 -23.032266 -23.032266 0.00035321951 -0.00015261875 0.0015219332 -0.00030965593 -23.032266 0 102700 -23.032266 -23.032266 0.0016016354 0.00061329242 0.0032628828 0.00092873102 -23.032266 0 102800 -23.032266 -23.032266 -4.6113622e-05 -8.588834e-05 2.4543115e-05 -7.699564e-05 -23.032266 0 102808 -23.032266 -23.032266 4.0453684e-06 -8.3632355e-06 1.1057565e-05 9.4417759e-06 -23.032266 0 Loop time of 3.01742 on 1 procs for 922 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 = -23.0318432188 -23.0322655913 -23.0322655913 Force two-norm initial, final = 0.134535 2.72974e-08 Force max component initial, final = 0.116679 1.14395e-08 Final line search alpha, max atom move = 1 1.14395e-08 Iterations, force evaluations = 922 1843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5735 | 2.5735 | 2.5735 | 0.0 | 85.29 Neigh | 0.079312 | 0.079312 | 0.079312 | 0.0 | 2.63 Comm | 0.10657 | 0.10657 | 0.10657 | 0.0 | 3.53 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.0012083 | 0.0012083 | 0.0012083 | 0.0 | 0.04 Other | | 0.2565 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59828 ave 59828 max 59828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59828 Ave neighs/atom = 515.759 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 : 102808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102808 -23.025153 -23.025153 35.665477 -24.156226 35.338338 95.814319 -23.025153 0 102900 -23.02546 -23.02546 0.93546054 0.82814687 1.2140576 0.76417712 -23.02546 0 103000 -23.02546 -23.02546 -0.096143443 -0.43255672 -0.070731118 0.21485751 -23.02546 0 103100 -23.02546 -23.02546 -0.0023108945 0.0026590413 0.0010171665 -0.010608891 -23.02546 0 103200 -23.02546 -23.02546 1.8051805e-05 0.00063201622 0.00025408296 -0.00083194376 -23.02546 0 103300 -23.02546 -23.02546 0.00021391939 -3.9376702e-05 -0.00019076236 0.00087189724 -23.02546 0 103400 -23.02546 -23.02546 -0.00012620782 -3.8939267e-05 -9.6631238e-05 -0.00024305297 -23.02546 0 103500 -23.02546 -23.02546 8.2139866e-05 9.3801005e-05 7.534018e-05 7.7278414e-05 -23.02546 0 103600 -23.02546 -23.02546 -7.8421707e-06 2.1935467e-05 -3.8921403e-05 -6.5405764e-06 -23.02546 0 103700 -23.02546 -23.02546 2.4163372e-05 1.6706637e-05 2.819823e-05 2.758525e-05 -23.02546 0 103800 -23.02546 -23.02546 -3.8023362e-06 1.1948908e-06 -8.825651e-06 -3.7762483e-06 -23.02546 0 103900 -23.02546 -23.02546 8.0326253e-06 4.8217941e-06 4.7642113e-06 1.451187e-05 -23.02546 0 104000 -23.02546 -23.02546 1.052667e-06 1.1659207e-06 1.268033e-06 7.2404741e-07 -23.02546 0 104100 -23.02546 -23.02546 3.7259603e-08 7.1715774e-08 8.8721723e-08 -4.8658687e-08 -23.02546 0 104123 -23.02546 -23.02546 -2.6505308e-08 -4.5651857e-08 -2.9734583e-08 -4.1294844e-09 -23.02546 0 Loop time of 4.37486 on 1 procs for 1315 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 = -23.0251532979 -23.0254602045 -23.0254602045 Force two-norm initial, final = 0.112718 5.6741e-11 Force max component initial, final = 0.0991307 4.72457e-11 Final line search alpha, max atom move = 1 4.72457e-11 Iterations, force evaluations = 1315 2627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7992 | 3.7992 | 3.7992 | 0.0 | 86.84 Neigh | 0.033171 | 0.033171 | 0.033171 | 0.0 | 0.76 Comm | 0.12271 | 0.12271 | 0.12271 | 0.0 | 2.80 Output | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.01 Modify | 0.0017483 | 0.0017483 | 0.0017483 | 0.0 | 0.04 Other | | 0.4177 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59796 ave 59796 max 59796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59796 Ave neighs/atom = 515.483 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 : 104123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104123 -23.020126 -23.020126 26.418546 -17.256699 24.549863 71.962473 -23.020126 0 104200 -23.0203 -23.0203 1.3704287 1.4873092 1.8100843 0.81389269 -23.0203 0 104300 -23.020302 -23.020302 -0.11158056 -0.077975178 -0.096393127 -0.16037338 -23.020302 0 104400 -23.020302 -23.020302 0.043567194 0.077087542 0.081123276 -0.027509236 -23.020302 0 104500 -23.020302 -23.020302 -0.0026739892 0.043034621 -0.083949286 0.032892698 -23.020302 0 104600 -23.020302 -23.020302 0.00039771127 -0.0024723028 -0.00062862026 0.0042940569 -23.020302 0 104700 -23.020302 -23.020302 6.8535148e-06 -4.4860612e-05 4.5447848e-05 1.9973309e-05 -23.020302 0 104800 -23.020302 -23.020302 6.148396e-07 8.572513e-07 -9.4945691e-08 1.0822132e-06 -23.020302 0 104900 -23.020302 -23.020302 4.3422483e-08 6.8149539e-08 4.6756901e-09 5.744222e-08 -23.020302 0 105000 -23.020302 -23.020302 1.77175e-09 4.4435763e-09 6.8672582e-09 -5.9955845e-09 -23.020302 0 105059 -23.020302 -23.020302 -3.2039824e-09 9.7300857e-09 5.6282998e-10 -1.9904863e-08 -23.020302 0 Loop time of 3.04979 on 1 procs for 936 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 = -23.020126306 -23.0203017871 -23.0203017871 Force two-norm initial, final = 0.0838339 2.30207e-11 Force max component initial, final = 0.074469 2.05977e-11 Final line search alpha, max atom move = 1 2.05977e-11 Iterations, force evaluations = 936 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5872 | 2.5872 | 2.5872 | 0.0 | 84.83 Neigh | 0.051075 | 0.051075 | 0.051075 | 0.0 | 1.67 Comm | 0.094836 | 0.094836 | 0.094836 | 0.0 | 3.11 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.0011728 | 0.0011728 | 0.0011728 | 0.0 | 0.04 Other | | 0.3152 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59796 ave 59796 max 59796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59796 Ave neighs/atom = 515.483 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 : 105059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105059 -23.016974 -23.016974 16.269887 -10.983723 14.601703 45.19168 -23.016974 0 105100 -23.017041 -23.017041 -0.8374384 -1.6218523 2.4476157 -3.3380786 -23.017041 0 105200 -23.017044 -23.017044 -0.4074103 -0.28236433 -0.18031385 -0.75955272 -23.017044 0 105300 -23.017044 -23.017044 0.14795159 0.30960595 0.099629446 0.034619365 -23.017044 0 105400 -23.017044 -23.017044 -0.0026476207 0.0058971818 -0.021487763 0.007647719 -23.017044 0 105500 -23.017044 -23.017044 0.00049862824 2.515496e-06 0.0013860765 0.00010729267 -23.017044 0 105600 -23.017044 -23.017044 -9.8619782e-09 -1.0147528e-05 5.305062e-06 4.8128801e-06 -23.017044 0 105700 -23.017044 -23.017044 -3.1716369e-08 -5.9517069e-08 1.2234227e-08 -4.7866264e-08 -23.017044 0 105708 -23.017044 -23.017044 5.8595596e-09 8.2975259e-10 9.1961223e-09 7.5528037e-09 -23.017044 0 Loop time of 2.0989 on 1 procs for 649 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 = -23.0169738289 -23.0170440123 -23.0170440123 Force two-norm initial, final = 0.0524339 1.48401e-11 Force max component initial, final = 0.0467732 9.51878e-12 Final line search alpha, max atom move = 1 9.51878e-12 Iterations, force evaluations = 649 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7731 | 1.7731 | 1.7731 | 0.0 | 84.48 Neigh | 0.020312 | 0.020312 | 0.020312 | 0.0 | 0.97 Comm | 0.052452 | 0.052452 | 0.052452 | 0.0 | 2.50 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.04 Other | | 0.2521 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59740 ave 59740 max 59740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59740 Ave neighs/atom = 515 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 : 105708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105708 -23.015797 -23.015797 7.2597559 -3.6739457 7.1495539 18.303659 -23.015797 0 105800 -23.015808 -23.015808 -0.43341662 -0.14427564 -0.62319358 -0.53278063 -23.015808 0 105900 -23.015808 -23.015808 0.028936593 0.0073199475 0.047513645 0.031976186 -23.015808 0 106000 -23.015808 -23.015808 -0.0081384728 -0.0061433374 -0.0097390613 -0.0085330196 -23.015808 0 106100 -23.015808 -23.015808 -6.4648993e-05 -6.3147974e-05 -6.0405833e-05 -7.0393172e-05 -23.015808 0 106200 -23.015808 -23.015808 -3.3068294e-06 -1.8045806e-06 -2.3983994e-06 -5.7175083e-06 -23.015808 0 106300 -23.015808 -23.015808 -2.6808948e-07 -4.9713883e-07 -3.705463e-07 6.3416679e-08 -23.015808 0 106400 -23.015808 -23.015808 -2.1608923e-07 1.9376389e-09 3.3419401e-08 -6.8362474e-07 -23.015808 0 106414 -23.015808 -23.015808 4.3501621e-10 -1.1047215e-08 4.0577209e-10 1.1946492e-08 -23.015808 0 Loop time of 2.2358 on 1 procs for 706 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0157971161 -23.0158081135 -23.0158081135 Force two-norm initial, final = 0.0214217 3.11033e-10 Force max component initial, final = 0.0189461 5.922e-11 Final line search alpha, max atom move = 0.5 2.961e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8981 | 1.8981 | 1.8981 | 0.0 | 84.90 Neigh | 0.0037668 | 0.0037668 | 0.0037668 | 0.0 | 0.17 Comm | 0.099675 | 0.099675 | 0.099675 | 0.0 | 4.46 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.04 Other | | 0.2332 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59700 ave 59700 max 59700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59700 Ave neighs/atom = 514.655 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 : 106414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106414 -23.016606 -23.016606 -4.2220983 1.7471905 -3.6268137 -10.786672 -23.016606 0 106500 -23.01661 -23.01661 0.14725979 0.14849052 0.20583399 0.087454865 -23.01661 0 106600 -23.01661 -23.01661 -0.019610523 -0.014989999 -0.017638754 -0.026202816 -23.01661 0 106700 -23.01661 -23.01661 0.010335746 0.015066957 -0.00054705447 0.016487336 -23.01661 0 106800 -23.01661 -23.01661 0.0001918188 0.00036396329 0.0002359891 -2.4495979e-05 -23.01661 0 106900 -23.01661 -23.01661 7.3487558e-05 3.9736631e-05 0.0001497659 3.0960144e-05 -23.01661 0 107000 -23.01661 -23.01661 1.7530357e-05 1.0032735e-05 7.9500662e-06 3.4608269e-05 -23.01661 0 107100 -23.01661 -23.01661 2.706415e-06 7.0544632e-06 2.209678e-06 -1.1448964e-06 -23.01661 0 107200 -23.01661 -23.01661 9.0157345e-08 1.8991045e-07 1.4213729e-07 -6.1575706e-08 -23.01661 0 107300 -23.01661 -23.01661 1.8888211e-08 -1.77086e-07 1.1480842e-07 1.1894221e-07 -23.01661 0 107348 -23.01661 -23.01661 3.3567351e-09 -4.1796892e-09 -4.3511863e-10 1.4685013e-08 -23.01661 0 Loop time of 2.85855 on 1 procs for 934 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0166060734 -23.0166099948 -23.0166099948 Force two-norm initial, final = 0.012361 3.49731e-11 Force max component initial, final = 0.0111658 1.52012e-11 Final line search alpha, max atom move = 1 1.52012e-11 Iterations, force evaluations = 934 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3502 | 2.3502 | 2.3502 | 0.0 | 82.22 Neigh | 0.015044 | 0.015044 | 0.015044 | 0.0 | 0.53 Comm | 0.060764 | 0.060764 | 0.060764 | 0.0 | 2.13 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.016795 | 0.016795 | 0.016795 | 0.0 | 0.59 Other | | 0.4155 | | | 14.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59684 ave 59684 max 59684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59684 Ave neighs/atom = 514.517 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107348 -23.019391 -23.019391 -14.094052 8.51186 -12.616622 -38.177393 -23.019391 0 107400 -23.01944 -23.01944 0.33330225 0.41093403 0.47852154 0.11045117 -23.01944 0 107500 -23.019441 -23.019441 0.047544162 0.031500767 0.020485622 0.090646098 -23.019441 0 107600 -23.019442 -23.019442 -0.03282693 -0.14969915 0.028090688 0.023127677 -23.019442 0 107700 -23.019442 -23.019442 0.0072792987 0.0038381647 0.024592362 -0.0065926305 -23.019442 0 107800 -23.019442 -23.019442 -0.00138638 -0.0044580029 -0.00038204504 0.00068090808 -23.019442 0 107814 -23.019442 -23.019442 -0.00026152504 0.0015830342 0.00053461601 -0.0029022253 -23.019442 0 Loop time of 1.48285 on 1 procs for 466 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 = -23.0193910793 -23.0194415226 -23.0194415226 Force two-norm initial, final = 0.0441272 3.94159e-06 Force max component initial, final = 0.0395182 3.00419e-06 Final line search alpha, max atom move = 1 3.00419e-06 Iterations, force evaluations = 466 931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2889 | 1.2889 | 1.2889 | 0.0 | 86.92 Neigh | 0.031457 | 0.031457 | 0.031457 | 0.0 | 2.12 Comm | 0.057363 | 0.057363 | 0.057363 | 0.0 | 3.87 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.04 Other | | 0.1045 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59684 ave 59684 max 59684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59684 Ave neighs/atom = 514.517 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 : 107814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107814 -23.024069 -23.024069 -22.319487 16.207363 -21.151322 -62.014501 -23.024069 0 107900 -23.024209 -23.024209 -0.034087708 0.0069843177 -0.26949547 0.16024803 -23.024209 0 108000 -23.024209 -23.024209 0.10983743 0.15617307 0.1451183 0.028220909 -23.024209 0 108100 -23.024209 -23.024209 0.076753826 0.22829507 0.067644402 -0.065677997 -23.024209 0 108200 -23.024209 -23.024209 0.009240131 0.012369572 -0.00056051005 0.015911331 -23.024209 0 108300 -23.024209 -23.024209 -0.0016705394 -0.0010485136 0.0019677871 -0.0059308917 -23.024209 0 108400 -23.024209 -23.024209 0.00059453366 -0.0031777897 -0.00017064984 0.0051320405 -23.024209 0 108500 -23.024209 -23.024209 0.00049785693 0.0030193532 -0.00032922451 -0.0011965578 -23.024209 0 108570 -23.024209 -23.024209 4.1023418e-08 3.7266119e-06 2.4939937e-06 -6.0975354e-06 -23.024209 0 Loop time of 2.31328 on 1 procs for 756 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0240693034 -23.024209418 -23.024209418 Force two-norm initial, final = 0.0725355 2.64492e-08 Force max component initial, final = 0.0641867 6.31127e-09 Final line search alpha, max atom move = 0.5 3.15563e-09 Iterations, force evaluations = 756 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9887 | 1.9887 | 1.9887 | 0.0 | 85.97 Neigh | 0.031136 | 0.031136 | 0.031136 | 0.0 | 1.35 Comm | 0.068096 | 0.068096 | 0.068096 | 0.0 | 2.94 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.04 Other | | 0.2243 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 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 : 108570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108570 -23.030452 -23.030452 -31.248707 20.641792 -30.086545 -84.301367 -23.030452 0 108600 -23.030689 -23.030689 9.3748403 19.382205 6.6038778 2.1384378 -23.030689 0 108700 -23.030709 -23.030709 -0.8241866 -0.45104706 0.8515977 -2.8731105 -23.030709 0 108800 -23.030711 -23.030711 0.66830813 0.94222063 0.4900508 0.57265297 -23.030711 0 108900 -23.030712 -23.030712 0.17714853 -0.10127716 0.15369991 0.47902284 -23.030712 0 109000 -23.030712 -23.030712 -0.0067218431 0.0298494 4.9328399e-06 -0.050019862 -23.030712 0 109100 -23.030712 -23.030712 -0.00040117472 -0.0019820904 -0.00065380509 0.0014323714 -23.030712 0 109200 -23.030712 -23.030712 -1.0204827e-05 2.0044821e-05 -4.0224059e-06 -4.6636898e-05 -23.030712 0 109201 -23.030712 -23.030712 0.00030443099 0.00026108591 0.00050689825 0.00014530882 -23.030712 0 Loop time of 1.87699 on 1 procs for 631 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 = -23.0304516858 -23.03071205 -23.03071205 Force two-norm initial, final = 0.098654 6.11992e-07 Force max component initial, final = 0.0872417 5.24495e-07 Final line search alpha, max atom move = 1 5.24495e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5572 | 1.5572 | 1.5572 | 0.0 | 82.96 Neigh | 0.033243 | 0.033243 | 0.033243 | 0.0 | 1.77 Comm | 0.048194 | 0.048194 | 0.048194 | 0.0 | 2.57 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.04 Other | | 0.2375 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 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 : 109201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109201 -23.038166 -23.038166 -36.442364 27.939953 -38.167064 -99.099981 -23.038166 0 109300 -23.038536 -23.038536 1.2618899 1.2449575 0.91790762 1.6228045 -23.038536 0 109400 -23.038538 -23.038538 0.24607566 0.2146062 0.069259396 0.4543614 -23.038538 0 109500 -23.038538 -23.038538 0.021271522 0.010257851 0.043509393 0.010047322 -23.038538 0 109600 -23.038538 -23.038538 -0.00025661996 -0.00020670293 9.1582792e-05 -0.00065473973 -23.038538 0 109668 -23.038538 -23.038538 -1.901385e-08 3.0723549e-08 -1.9206683e-07 1.0430173e-07 -23.038538 0 Loop time of 1.44638 on 1 procs for 467 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0381657614 -23.0385376602 -23.0385376602 Force two-norm initial, final = 0.117889 1.90387e-09 Force max component initial, final = 0.102536 3.34614e-10 Final line search alpha, max atom move = 0.5 1.67307e-10 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2052 | 1.2052 | 1.2052 | 0.0 | 83.33 Neigh | 0.056391 | 0.056391 | 0.056391 | 0.0 | 3.90 Comm | 0.053531 | 0.053531 | 0.053531 | 0.0 | 3.70 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.04 Other | | 0.1306 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 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 : 109668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109668 -23.046534 -23.046534 -39.655939 34.242984 -46.031525 -107.17927 -23.046534 0 109700 -23.046938 -23.046938 -12.2868 -24.630404 1.1480614 -13.378057 -23.046938 0 109800 -23.046968 -23.046968 -0.24521859 -0.077772231 0.040473692 -0.69835722 -23.046968 0 109900 -23.046968 -23.046968 -0.024980009 0.030951441 -0.10933884 0.0034473683 -23.046968 0 110000 -23.046968 -23.046968 -0.040977726 -0.073987398 0.013245808 -0.062191587 -23.046968 0 110100 -23.046968 -23.046968 0.0064807804 0.0070674788 -0.0092094603 0.021584323 -23.046968 0 110200 -23.046968 -23.046968 0.00059856489 0.00089056021 0.00025239085 0.00065274362 -23.046968 0 110300 -23.046968 -23.046968 0.00026355125 3.1821369e-05 0.00090894085 -0.00015010847 -23.046968 0 110400 -23.046968 -23.046968 -7.465882e-05 -7.162326e-05 -6.7535843e-05 -8.4817357e-05 -23.046968 0 110500 -23.046968 -23.046968 4.1316982e-07 2.8090615e-06 -1.643242e-06 7.368997e-08 -23.046968 0 110542 -23.046968 -23.046968 -1.7902661e-09 -9.2249755e-09 -1.3082279e-09 5.1624052e-09 -23.046968 0 Loop time of 2.43817 on 1 procs for 874 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 = -23.0465341156 -23.0469682228 -23.0469682228 Force two-norm initial, final = 0.130199 1.47061e-11 Force max component initial, final = 0.11087 9.53878e-12 Final line search alpha, max atom move = 1 9.53878e-12 Iterations, force evaluations = 874 1747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1059 | 2.1059 | 2.1059 | 0.0 | 86.37 Neigh | 0.017151 | 0.017151 | 0.017151 | 0.0 | 0.70 Comm | 0.10088 | 0.10088 | 0.10088 | 0.0 | 4.14 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 0.04 Other | | 0.213 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 110542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110542 -23.054424 -23.054424 -35.738527 42.588535 -52.377702 -97.426413 -23.054424 0 110600 -23.054773 -23.054773 -2.5986927 7.7439668 -8.0606877 -7.4793573 -23.054773 0 110700 -23.054796 -23.054796 1.7639138 0.027430246 2.5133406 2.7509705 -23.054796 0 110800 -23.054798 -23.054798 -0.22885749 0.17309635 -0.93540559 0.075736768 -23.054798 0 110900 -23.054798 -23.054798 0.0063755931 0.0030891158 0.022024975 -0.0059873119 -23.054798 0 111000 -23.054798 -23.054798 0.00094542216 0.0098477841 0.0063553578 -0.013366875 -23.054798 0 111093 -23.054798 -23.054798 4.0421354e-05 9.9364269e-05 0.00012256349 -0.0001006637 -23.054798 0 Loop time of 1.70843 on 1 procs for 551 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 = -23.0544236607 -23.0547978411 -23.0547978411 Force two-norm initial, final = 0.126528 4.02943e-07 Force max component initial, final = 0.100756 1.26744e-07 Final line search alpha, max atom move = 1 1.26744e-07 Iterations, force evaluations = 551 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4577 | 1.4577 | 1.4577 | 0.0 | 85.32 Neigh | 0.06684 | 0.06684 | 0.06684 | 0.0 | 3.91 Comm | 0.057707 | 0.057707 | 0.057707 | 0.0 | 3.38 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.04 Other | | 0.1255 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 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 : 111093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111093 -23.060059 -23.060059 -25.087875 49.608406 -56.338973 -68.533059 -23.060059 0 111100 -23.060195 -23.060195 2.3557392 3.5824077 0.92404568 2.5607641 -23.060195 0 111200 -23.060251 -23.060251 0.61452623 0.23984078 -0.10984666 1.7135846 -23.060251 0 111300 -23.060252 -23.060252 0.22807144 0.051457683 0.18158906 0.45116757 -23.060252 0 111400 -23.060252 -23.060252 0.05333286 -0.064863808 0.17151688 0.053345503 -23.060252 0 111500 -23.060252 -23.060252 0.0084224928 -0.010950093 0.016914007 0.019303564 -23.060252 0 111600 -23.060252 -23.060252 0.0015100886 0.0023552843 -0.010175499 0.01235048 -23.060252 0 111700 -23.060252 -23.060252 1.105612e-05 -3.6395596e-05 1.7056894e-05 5.2507062e-05 -23.060252 0 111799 -23.060252 -23.060252 -1.1342088e-08 -9.9916223e-08 1.636684e-07 -9.7778443e-08 -23.060252 0 Loop time of 2.14886 on 1 procs for 706 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0600589415 -23.0602518862 -23.0602518862 Force two-norm initial, final = 0.107421 1.92468e-08 Force max component initial, final = 0.0708599 4.13394e-09 Final line search alpha, max atom move = 0.5 2.06697e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7329 | 1.7329 | 1.7329 | 0.0 | 80.64 Neigh | 0.033761 | 0.033761 | 0.033761 | 0.0 | 1.57 Comm | 0.064316 | 0.064316 | 0.064316 | 0.0 | 2.99 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.04 Other | | 0.317 | | | 14.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 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 : 111799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111799 -23.061249 -23.061249 -4.4804474 56.176891 -56.016235 -13.601998 -23.061249 0 111800 -23.061263 -23.061263 5.3233866 8.4953378 0.70897944 6.7658424 -23.061263 0 111900 -23.06127 -23.06127 0.57819563 0.80993512 0.54798761 0.37666415 -23.06127 0 112000 -23.061271 -23.061271 -0.005433779 -0.05315012 0.032578983 0.0042698006 -23.061271 0 112100 -23.061271 -23.061271 -0.033079187 -0.0365011 -0.044150299 -0.018586164 -23.061271 0 112192 -23.061271 -23.061271 -2.1968656e-06 0.00022599709 0.00022232233 -0.00045491002 -23.061271 0 Loop time of 1.1534 on 1 procs for 393 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0612491274 -23.0612705119 -23.0612705119 Force two-norm initial, final = 0.0833291 1.69075e-06 Force max component initial, final = 0.0580757 4.70292e-07 Final line search alpha, max atom move = 0.5 2.35146e-07 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9551 | 0.9551 | 0.9551 | 0.0 | 82.81 Neigh | 0.017582 | 0.017582 | 0.017582 | 0.0 | 1.52 Comm | 0.052393 | 0.052393 | 0.052393 | 0.0 | 4.54 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.01 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.04 Other | | 0.1278 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112192 -23.056114 -23.056114 24.777827 59.11949 -50.48369 65.69768 -23.056114 0 112200 -23.056233 -23.056233 3.7202035 -1.193567 8.5074602 3.8467172 -23.056233 0 112300 -23.05628 -23.05628 0.25938698 -0.21768327 0.44059378 0.55525044 -23.05628 0 112400 -23.05628 -23.05628 -0.21013891 -0.18819045 -0.19212555 -0.25010074 -23.05628 0 112500 -23.05628 -23.05628 -0.061769595 -0.054746592 -0.052502471 -0.078059722 -23.05628 0 112600 -23.05628 -23.05628 0.0010771892 0.0028336102 -0.0024125599 0.0028105173 -23.05628 0 112700 -23.05628 -23.05628 0.0011289993 -0.00043139719 0.0024641796 0.0013542156 -23.05628 0 112800 -23.05628 -23.05628 9.512172e-05 0.00014058759 3.9834031e-05 0.00010494354 -23.05628 0 112900 -23.05628 -23.05628 6.4805282e-08 -2.0946655e-06 9.4603608e-06 -7.1712794e-06 -23.05628 0 112949 -23.05628 -23.05628 -2.0397076e-07 -3.5613164e-08 -7.4435561e-07 1.680565e-07 -23.05628 0 Loop time of 2.25529 on 1 procs for 757 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 = -23.0561143506 -23.0562799494 -23.0562799494 Force two-norm initial, final = 0.107379 1.06243e-09 Force max component initial, final = 0.0679165 7.69778e-10 Final line search alpha, max atom move = 1 7.69778e-10 Iterations, force evaluations = 757 1511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8968 | 1.8968 | 1.8968 | 0.0 | 84.11 Neigh | 0.0092268 | 0.0092268 | 0.0092268 | 0.0 | 0.41 Comm | 0.085639 | 0.085639 | 0.085639 | 0.0 | 3.80 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.04 Other | | 0.2625 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 9 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112949 -23.044298 -23.044298 56.752481 55.450404 -40.813809 155.62085 -23.044298 0 113000 -23.045099 -23.045099 0.96889747 1.5490383 -10.984916 12.34257 -23.045099 0 113100 -23.045123 -23.045123 0.058640136 0.039562213 0.036286005 0.10007219 -23.045123 0 113200 -23.045123 -23.045123 0.0038010293 0.0073381492 -0.00013296803 0.0041979068 -23.045123 0 113300 -23.045123 -23.045123 -6.6624806e-05 -4.5040878e-05 -4.7177217e-05 -0.00010765632 -23.045123 0 113400 -23.045123 -23.045123 -5.667841e-06 -7.1964204e-06 -6.037304e-06 -3.7697986e-06 -23.045123 0 113500 -23.045123 -23.045123 1.8257895e-07 1.1971357e-06 -1.1450385e-06 4.9563969e-07 -23.045123 0 113600 -23.045123 -23.045123 9.6072078e-07 7.0568506e-07 6.4837965e-07 1.5280976e-06 -23.045123 0 113700 -23.045123 -23.045123 -4.3389637e-08 -1.6072225e-07 -9.5998657e-08 1.26552e-07 -23.045123 0 113774 -23.045123 -23.045123 -1.0501831e-08 -1.7135142e-08 -7.4619177e-10 -1.3624159e-08 -23.045123 0 Loop time of 2.56308 on 1 procs for 825 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 = -23.0442977098 -23.045122707 -23.045122707 Force two-norm initial, final = 0.183055 3.28598e-11 Force max component initial, final = 0.160898 1.77203e-11 Final line search alpha, max atom move = 1 1.77203e-11 Iterations, force evaluations = 825 1647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1384 | 2.1384 | 2.1384 | 0.0 | 83.43 Neigh | 0.066822 | 0.066822 | 0.066822 | 0.0 | 2.61 Comm | 0.079883 | 0.079883 | 0.079883 | 0.0 | 3.12 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.04 Other | | 0.2768 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 39 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 : 113774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113774 -23.027499 -23.027499 83.826123 46.117356 -28.986635 234.34765 -23.027499 0 113800 -23.029077 -23.029077 -1.8771637 -5.3136321 -2.5999924 2.2821335 -23.029077 0 113900 -23.029239 -23.029239 0.3902026 -3.073621 1.8930511 2.3511777 -23.029239 0 114000 -23.029242 -23.029242 -0.036362488 -0.035356249 -0.096390215 0.022659 -23.029242 0 114100 -23.029242 -23.029242 -0.00041460539 -0.00084301448 0.0023223345 -0.0027231362 -23.029242 0 114200 -23.029242 -23.029242 0.00012656143 2.2095746e-05 0.00022421783 0.00013337071 -23.029242 0 114300 -23.029242 -23.029242 1.2689598e-05 8.4284738e-06 1.5716833e-05 1.3923488e-05 -23.029242 0 114400 -23.029242 -23.029242 1.1403363e-06 1.1881916e-06 1.4602236e-06 7.7259361e-07 -23.029242 0 114500 -23.029242 -23.029242 3.9094933e-09 -2.2740295e-09 9.4499649e-09 4.5525446e-09 -23.029242 0 114516 -23.029242 -23.029242 9.4084605e-10 -4.2590284e-10 5.5678001e-09 -2.3193591e-09 -23.029242 0 Loop time of 2.36581 on 1 procs for 742 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0274990121 -23.0292415076 -23.0292415076 Force two-norm initial, final = 0.259991 1.72765e-11 Force max component initial, final = 0.242371 5.7616e-12 Final line search alpha, max atom move = 1 5.7616e-12 Iterations, force evaluations = 742 1483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9528 | 1.9528 | 1.9528 | 0.0 | 82.54 Neigh | 0.073944 | 0.073944 | 0.073944 | 0.0 | 3.13 Comm | 0.09289 | 0.09289 | 0.09289 | 0.0 | 3.93 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.04 Other | | 0.2451 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 114516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114516 -23.008381 -23.008381 100.41089 32.485778 -18.421114 287.16802 -23.008381 0 114600 -23.010807 -23.010807 4.4562673 12.752937 -0.50465443 1.1205188 -23.010807 0 114700 -23.010834 -23.010834 1.0139871 1.8612202 0.84394289 0.33679823 -23.010834 0 114800 -23.010836 -23.010836 0.41973392 0.90106906 -0.080108643 0.43824133 -23.010836 0 114900 -23.010836 -23.010836 -0.10307725 -0.22795593 -0.046013369 -0.035262444 -23.010836 0 115000 -23.010836 -23.010836 -0.0044532723 -0.0059360813 -0.0047543805 -0.0026693551 -23.010836 0 115100 -23.010836 -23.010836 -0.00041541033 -0.00026635976 -0.00046733056 -0.00051254068 -23.010836 0 115200 -23.010836 -23.010836 -1.5237118e-05 1.2065908e-05 -1.8788022e-05 -3.8989239e-05 -23.010836 0 115300 -23.010836 -23.010836 3.2786007e-07 -2.6428381e-07 -7.3924583e-07 1.9871099e-06 -23.010836 0 115400 -23.010836 -23.010836 2.9113023e-07 2.3651422e-07 4.3478678e-07 2.0208968e-07 -23.010836 0 115500 -23.010836 -23.010836 -1.3490341e-09 -2.0375465e-09 1.133133e-09 -3.1426888e-09 -23.010836 0 115564 -23.010836 -23.010836 3.0770796e-11 1.4360301e-10 1.1885594e-10 -1.7014656e-10 -23.010836 0 Loop time of 3.2034 on 1 procs for 1048 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 = -23.0083807057 -23.010836156 -23.010836156 Force two-norm initial, final = 0.313014 3.61446e-13 Force max component initial, final = 0.297137 1.76034e-13 Final line search alpha, max atom move = 1 1.76034e-13 Iterations, force evaluations = 1048 2095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7243 | 2.7243 | 2.7243 | 0.0 | 85.04 Neigh | 0.078148 | 0.078148 | 0.078148 | 0.0 | 2.44 Comm | 0.09908 | 0.09908 | 0.09908 | 0.0 | 3.09 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0012522 | 0.0012522 | 0.0012522 | 0.0 | 0.04 Other | | 0.3004 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 115564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115564 -22.989185 -22.989185 104.52923 18.378368 -10.60126 305.81057 -22.989185 0 115600 -22.991738 -22.991738 -4.7004058 0.85929813 -11.22736 -3.7331549 -22.991738 0 115700 -22.991891 -22.991891 -0.39153814 -1.1801803 0.30789324 -0.30232735 -22.991891 0 115800 -22.991892 -22.991892 0.54715504 0.99865504 0.19891723 0.44389287 -22.991892 0 115900 -22.991892 -22.991892 -0.17725354 -0.46699725 -0.019530943 -0.045232422 -22.991892 0 116000 -22.991892 -22.991892 -0.003080364 -0.036312184 0.057320139 -0.030249047 -22.991892 0 116100 -22.991892 -22.991892 0.00049564711 -0.014724374 0.0022247839 0.013986532 -22.991892 0 116200 -22.991892 -22.991892 -6.4823077e-05 4.1342638e-05 -1.5545693e-05 -0.00022026618 -22.991892 0 116270 -22.991892 -22.991892 -3.7722118e-07 5.4781509e-06 -6.3086599e-06 -3.0115455e-07 -22.991892 0 Loop time of 2.36022 on 1 procs for 706 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9891848847 -22.9918922011 -22.9918922011 Force two-norm initial, final = 0.331385 6.22898e-08 Force max component initial, final = 0.316606 1.15007e-08 Final line search alpha, max atom move = 0.5 5.75034e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0023 | 2.0023 | 2.0023 | 0.0 | 84.84 Neigh | 0.082859 | 0.082859 | 0.082859 | 0.0 | 3.51 Comm | 0.077079 | 0.077079 | 0.077079 | 0.0 | 3.27 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.04 Other | | 0.1969 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 116270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116270 -22.971205 -22.971205 100.59587 5.0561052 -5.1506971 301.88222 -22.971205 0 116300 -22.97362 -22.97362 -2.6095621 -2.2662875 0.3997559 -5.9621545 -22.97362 0 116400 -22.973782 -22.973782 -1.0085518 0.93991792 -1.5597305 -2.4058428 -22.973782 0 116500 -22.973784 -22.973784 -0.090066033 -0.16439194 -0.073471193 -0.03233497 -22.973784 0 116600 -22.973784 -22.973784 -0.0085861992 -0.024115499 0.04441037 -0.046053469 -22.973784 0 116700 -22.973784 -22.973784 -0.0010311642 -0.0091253607 0.0080358354 -0.0020039672 -22.973784 0 116800 -22.973784 -22.973784 -0.00078490299 -0.00077843813 -0.00028722803 -0.0012890428 -22.973784 0 116900 -22.973784 -22.973784 -4.2903335e-06 -3.9431102e-05 -2.6183705e-05 5.2743806e-05 -22.973784 0 117000 -22.973784 -22.973784 -1.2683638e-08 7.5723828e-08 9.647629e-08 -2.1025103e-07 -22.973784 0 117079 -22.973784 -22.973784 -1.718722e-09 -1.1833906e-08 1.9127987e-08 -1.2450246e-08 -22.973784 0 Loop time of 2.56335 on 1 procs for 809 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9712051699 -22.9737841678 -22.9737841678 Force two-norm initial, final = 0.32622 2.70226e-11 Force max component initial, final = 0.312731 1.98265e-11 Final line search alpha, max atom move = 1 1.98265e-11 Iterations, force evaluations = 809 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1235 | 2.1235 | 2.1235 | 0.0 | 82.84 Neigh | 0.072612 | 0.072612 | 0.072612 | 0.0 | 2.83 Comm | 0.066553 | 0.066553 | 0.066553 | 0.0 | 2.60 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 0.04 Other | | 0.2994 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 117079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117079 -22.955045 -22.955045 93.231209 -1.0932212 -1.9124147 282.69926 -22.955045 0 117100 -22.957047 -22.957047 -3.6528285 -7.2285532 1.6565484 -5.3864807 -22.957047 0 117200 -22.957268 -22.957268 -4.3685501 -4.4128822 -3.0920698 -5.6006983 -22.957268 0 117300 -22.957278 -22.957278 0.2638792 -0.39420843 0.76048318 0.42536285 -22.957278 0 117400 -22.957278 -22.957278 0.0026070053 0.0028740964 0.0050171678 -7.0248351e-05 -22.957278 0 117451 -22.957278 -22.957278 0.00015561174 0.00021815593 0.00026931555 -2.0636277e-05 -22.957278 0 Loop time of 1.21606 on 1 procs for 372 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9550450727 -22.957278336 -22.957278336 Force two-norm initial, final = 0.305184 1.23566e-06 Force max component initial, final = 0.29304 2.79315e-07 Final line search alpha, max atom move = 0.5 1.39657e-07 Iterations, force evaluations = 372 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91566 | 0.91566 | 0.91566 | 0.0 | 75.30 Neigh | 0.11948 | 0.11948 | 0.11948 | 0.0 | 9.83 Comm | 0.033591 | 0.033591 | 0.033591 | 0.0 | 2.76 Output | 0.010396 | 0.010396 | 0.010396 | 0.0 | 0.85 Modify | 0.012327 | 0.012327 | 0.012327 | 0.0 | 1.01 Other | | 0.1246 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 51 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 : 117451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117451 -22.940902 -22.940902 82.982573 -6.3120398 -0.12361145 255.38337 -22.940902 0 117500 -22.942655 -22.942655 -1.4242771 -21.225199 -11.085384 28.037752 -22.942655 0 117600 -22.942713 -22.942713 0.25724784 1.312207 0.60360308 -1.1440665 -22.942713 0 117700 -22.942714 -22.942714 -0.18446752 -0.4690768 0.37299427 -0.45732005 -22.942714 0 117800 -22.942715 -22.942715 0.16688577 -0.11907835 0.37585856 0.24387709 -22.942715 0 117900 -22.942715 -22.942715 -0.00046702268 0.00211884 -0.014889723 0.011369815 -22.942715 0 118000 -22.942715 -22.942715 -1.39207e-06 -6.9795872e-06 -3.3303442e-06 6.1337215e-06 -22.942715 0 118100 -22.942715 -22.942715 -2.3499551e-06 -3.3979689e-06 -5.6792297e-07 -3.0839734e-06 -22.942715 0 118200 -22.942715 -22.942715 -1.7134102e-09 -2.7550404e-10 -6.7168732e-09 1.8521467e-09 -22.942715 0 118263 -22.942715 -22.942715 5.7217366e-10 -1.4020343e-09 -5.863606e-10 3.7049159e-09 -22.942715 0 Loop time of 2.53092 on 1 procs for 812 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9409016742 -22.942714609 -22.942714609 Force two-norm initial, final = 0.275518 4.71873e-12 Force max component initial, final = 0.264882 3.84265e-12 Final line search alpha, max atom move = 1 3.84265e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1189 | 2.1189 | 2.1189 | 0.0 | 83.72 Neigh | 0.067824 | 0.067824 | 0.067824 | 0.0 | 2.68 Comm | 0.061591 | 0.061591 | 0.061591 | 0.0 | 2.43 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.04 Other | | 0.2814 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59654 ave 59654 max 59654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59654 Ave neighs/atom = 514.259 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 : 118263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118263 -22.928825 -22.928825 71.118569 -9.4140535 0.28870179 222.48106 -22.928825 0 118300 -22.93013 -22.93013 -9.448947 -8.2884185 -23.676049 3.6176262 -22.93013 0 118400 -22.930206 -22.930206 0.39064791 1.5424381 1.0919368 -1.4624312 -22.930206 0 118500 -22.930207 -22.930207 0.033408049 0.065301673 0.057442529 -0.022520054 -22.930207 0 118600 -22.930207 -22.930207 0.021566656 -0.052183313 0.083378325 0.033504956 -22.930207 0 118700 -22.930207 -22.930207 0.0023504465 0.0017170209 0.0037137307 0.0016205881 -22.930207 0 118800 -22.930207 -22.930207 0.0043735613 0.0091082191 0.007784669 -0.0037722041 -22.930207 0 118900 -22.930207 -22.930207 0.005266605 0.0081109097 0.0019985047 0.0056904004 -22.930207 0 119000 -22.930207 -22.930207 6.1296303e-07 1.1578842e-05 -1.2121624e-05 2.3816711e-06 -22.930207 0 119010 -22.930207 -22.930207 4.4403708e-07 1.1384884e-06 1.1188755e-06 -9.2525267e-07 -22.930207 0 Loop time of 2.33397 on 1 procs for 747 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.928825183 -22.9302074341 -22.9302074341 Force two-norm initial, final = 0.240059 1.36593e-08 Force max component initial, final = 0.230884 3.51501e-09 Final line search alpha, max atom move = 0.5 1.7575e-09 Iterations, force evaluations = 747 1493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9215 | 1.9215 | 1.9215 | 0.0 | 82.33 Neigh | 0.11782 | 0.11782 | 0.11782 | 0.0 | 5.05 Comm | 0.090569 | 0.090569 | 0.090569 | 0.0 | 3.88 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.04 Other | | 0.2028 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59615 ave 59615 max 59615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59615 Ave neighs/atom = 513.922 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 : 119010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119010 -22.918702 -22.918702 59.343381 -11.094274 1.0393973 188.08502 -22.918702 0 119100 -22.9197 -22.9197 -0.51789721 -0.47167227 -0.78114626 -0.3008731 -22.9197 0 119200 -22.919703 -22.919703 -0.2417075 -0.21143261 -0.37438106 -0.13930883 -22.919703 0 119300 -22.919703 -22.919703 -5.017937e-05 0.00034321255 -0.00029480572 -0.00019894493 -22.919703 0 119400 -22.919703 -22.919703 -3.9439538e-06 -8.0743528e-06 -6.9203111e-07 -3.0654776e-06 -22.919703 0 119500 -22.919703 -22.919703 1.6740653e-08 2.859093e-07 2.4539412e-07 -4.8108146e-07 -22.919703 0 119592 -22.919703 -22.919703 -3.4962438e-10 2.6428623e-11 -1.3140942e-10 -9.4389233e-10 -22.919703 0 Loop time of 1.83052 on 1 procs for 582 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 = -22.9187023853 -22.9197030953 -22.9197030953 Force two-norm initial, final = 0.20307 1.60002e-12 Force max component initial, final = 0.195286 9.80028e-13 Final line search alpha, max atom move = 1 9.80028e-13 Iterations, force evaluations = 582 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4867 | 1.4867 | 1.4867 | 0.0 | 81.22 Neigh | 0.064903 | 0.064903 | 0.064903 | 0.0 | 3.55 Comm | 0.092663 | 0.092663 | 0.092663 | 0.0 | 5.06 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.04 Other | | 0.1853 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59516 ave 59516 max 59516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59516 Ave neighs/atom = 513.069 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 : 119592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119592 -22.910435 -22.910435 47.986259 -11.514241 1.065304 154.40771 -22.910435 0 119600 -22.910891 -22.910891 -34.625051 -39.842361 -68.545019 4.5122266 -22.910891 0 119700 -22.911113 -22.911113 1.1667094 -6.3951407 2.4850409 7.4102281 -22.911113 0 119800 -22.911118 -22.911118 0.304294 0.23080174 -0.32368994 1.0057702 -22.911118 0 119900 -22.911118 -22.911118 0.035158758 0.0075632151 0.32422044 -0.22630738 -22.911118 0 120000 -22.911118 -22.911118 -0.0012375549 -0.013782721 0.00126506 0.0088049958 -22.911118 0 120100 -22.911118 -22.911118 0.00064347202 0.00084427452 0.00094712291 0.00013901863 -22.911118 0 120200 -22.911118 -22.911118 0.00081806837 0.00055819576 0.00065969443 0.0012363149 -22.911118 0 120206 -22.911118 -22.911118 -0.00044928903 -0.00060118922 -0.00060573212 -0.00014094576 -22.911118 0 Loop time of 1.87551 on 1 procs for 614 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 = -22.9104353624 -22.9111183255 -22.9111183255 Force two-norm initial, final = 0.166831 9.02276e-07 Force max component initial, final = 0.160388 6.29393e-07 Final line search alpha, max atom move = 1 6.29393e-07 Iterations, force evaluations = 614 1227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5791 | 1.5791 | 1.5791 | 0.0 | 84.19 Neigh | 0.052786 | 0.052786 | 0.052786 | 0.0 | 2.81 Comm | 0.053051 | 0.053051 | 0.053051 | 0.0 | 2.83 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.04 Other | | 0.1897 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 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 : 120206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120206 -22.903926 -22.903926 37.358116 -10.108348 0.52078961 121.66191 -22.903926 0 120300 -22.904355 -22.904355 -0.47930444 -1.1059747 -0.50625124 0.1743126 -22.904355 0 120400 -22.904356 -22.904356 0.0086622557 0.027547513 0.011533719 -0.013094464 -22.904356 0 120500 -22.904356 -22.904356 -0.00059161835 -0.0003853457 -0.00040392208 -0.00098558727 -22.904356 0 120600 -22.904356 -22.904356 -0.00018085674 -0.0001445285 -0.00020235131 -0.00019569043 -22.904356 0 120623 -22.904356 -22.904356 -3.1756866e-06 -6.8699189e-06 -1.969802e-07 -2.4601608e-06 -22.904356 0 Loop time of 1.37566 on 1 procs for 417 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9039257579 -22.9043562615 -22.9043562615 Force two-norm initial, final = 0.131513 2.36787e-08 Force max component initial, final = 0.126419 7.14079e-09 Final line search alpha, max atom move = 0.5 3.57039e-09 Iterations, force evaluations = 417 833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1029 | 1.1029 | 1.1029 | 0.0 | 80.17 Neigh | 0.066078 | 0.066078 | 0.066078 | 0.0 | 4.80 Comm | 0.045101 | 0.045101 | 0.045101 | 0.0 | 3.28 Output | 0.007653 | 0.007653 | 0.007653 | 0.0 | 0.56 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.04 Other | | 0.1534 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59516 ave 59516 max 59516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59516 Ave neighs/atom = 513.069 Neighbor list builds = 27 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 : 120623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120623 -22.899084 -22.899084 27.4726 -8.271456 0.74157443 89.947682 -22.899084 0 120700 -22.899323 -22.899323 -1.5688704 -2.2400401 -1.4410674 -1.0255035 -22.899323 0 120800 -22.899325 -22.899325 -0.32150924 -0.71189718 -0.070225933 -0.18240462 -22.899325 0 120900 -22.899325 -22.899325 0.043582235 0.014224201 0.09985187 0.016670633 -22.899325 0 121000 -22.899325 -22.899325 -4.3236377e-05 0.00018403136 -0.00016497731 -0.00014876319 -22.899325 0 121038 -22.899325 -22.899325 1.3821142e-05 0.00012855175 -9.5740722e-05 8.6523927e-06 -22.899325 0 Loop time of 1.61543 on 1 procs for 415 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.8990842873 -22.8993248286 -22.8993248286 Force two-norm initial, final = 0.0973166 5.27689e-07 Force max component initial, final = 0.0934917 1.33648e-07 Final line search alpha, max atom move = 0.5 6.68242e-08 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3329 | 1.3329 | 1.3329 | 0.0 | 82.51 Neigh | 0.12081 | 0.12081 | 0.12081 | 0.0 | 7.48 Comm | 0.055014 | 0.055014 | 0.055014 | 0.0 | 3.41 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.04 Other | | 0.106 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59532 ave 59532 max 59532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59532 Ave neighs/atom = 513.207 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 : 121038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121038 -22.895841 -22.895841 18.272675 -5.6941979 0.18840645 60.323817 -22.895841 0 121100 -22.895949 -22.895949 1.5963406 3.3188173 0.8469246 0.62327981 -22.895949 0 121200 -22.89595 -22.89595 0.002680845 -0.018921036 0.016814956 0.010148616 -22.89595 0 121300 -22.89595 -22.89595 0.00080239851 -0.010707705 -0.0030780814 0.016192982 -22.89595 0 121400 -22.89595 -22.89595 -4.5301995e-05 -0.00018659607 -0.00018804071 0.0002387308 -22.89595 0 121435 -22.89595 -22.89595 1.3676263e-05 0.00016026678 0.00017145587 -0.00029069387 -22.89595 0 Loop time of 1.4737 on 1 procs for 397 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 = -22.8958405158 -22.8959500974 -22.8959500974 Force two-norm initial, final = 0.0652473 5.19274e-07 Force max component initial, final = 0.0627143 3.02214e-07 Final line search alpha, max atom move = 1 3.02214e-07 Iterations, force evaluations = 397 793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2648 | 1.2648 | 1.2648 | 0.0 | 85.83 Neigh | 0.01971 | 0.01971 | 0.01971 | 0.0 | 1.34 Comm | 0.026242 | 0.026242 | 0.026242 | 0.0 | 1.78 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.04 Other | | 0.1622 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59540 ave 59540 max 59540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59540 Ave neighs/atom = 513.276 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 : 121435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121435 -22.894157 -22.894157 9.4735087 -2.4317049 0.1190093 30.733222 -22.894157 0 121500 -22.894187 -22.894187 0.19839192 0.26422157 0.61031707 -0.27936288 -22.894187 0 121600 -22.894187 -22.894187 0.09908718 0.23959959 0.053671413 0.0039905408 -22.894187 0 121700 -22.894187 -22.894187 0.098975721 0.21397113 0.066228942 0.016727087 -22.894187 0 121800 -22.894187 -22.894187 0.0060799203 0.0049739849 0.0074505482 0.0058152278 -22.894187 0 121900 -22.894187 -22.894187 1.2435262e-06 -1.2132532e-06 4.9534053e-06 -9.5734588e-09 -22.894187 0 122000 -22.894187 -22.894187 -1.5578426e-06 -1.649608e-06 -1.549098e-06 -1.4748218e-06 -22.894187 0 122100 -22.894187 -22.894187 -6.0239501e-07 -9.3520656e-07 -6.134123e-07 -2.5856616e-07 -22.894187 0 122200 -22.894187 -22.894187 5.3567546e-10 1.1322521e-09 2.5955065e-09 -2.1207321e-09 -22.894187 0 122214 -22.894187 -22.894187 -2.4759079e-10 2.1548213e-09 -4.2687169e-09 1.3711233e-09 -22.894187 0 Loop time of 2.85087 on 1 procs for 779 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 = -22.8941572371 -22.8941868805 -22.8941868805 Force two-norm initial, final = 0.0332438 5.53695e-12 Force max component initial, final = 0.0319559 4.43885e-12 Final line search alpha, max atom move = 1 4.43885e-12 Iterations, force evaluations = 779 1557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4829 | 2.4829 | 2.4829 | 0.0 | 87.09 Neigh | 0.0076721 | 0.0076721 | 0.0076721 | 0.0 | 0.27 Comm | 0.10275 | 0.10275 | 0.10275 | 0.0 | 3.60 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 0.04 Other | | 0.2561 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59520 ave 59520 max 59520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59520 Ave neighs/atom = 513.103 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 : 122214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122214 -22.894005 -22.894005 1.5475614 0.45772354 0.33449299 3.8504678 -22.894005 0 122300 -22.894005 -22.894005 -0.0038532164 -0.0044692292 -0.0031899313 -0.0039004888 -22.894005 0 122400 -22.894005 -22.894005 7.8770393e-06 2.0886392e-06 4.0377018e-06 1.7504777e-05 -22.894005 0 122500 -22.894005 -22.894005 -1.698665e-08 1.5368208e-06 -6.5379669e-08 -1.522401e-06 -22.894005 0 122600 -22.894005 -22.894005 -5.8792467e-09 -4.7278509e-08 5.7766963e-08 -2.8126194e-08 -22.894005 0 122700 -22.894005 -22.894005 -2.7849493e-09 -3.3738585e-09 -1.0296609e-09 -3.9513284e-09 -22.894005 0 122745 -22.894005 -22.894005 1.4316858e-09 -4.0830526e-11 1.5751477e-09 2.7607403e-09 -22.894005 0 Loop time of 1.94543 on 1 procs for 531 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 = -22.8940047877 -22.8940051848 -22.8940051848 Force two-norm initial, final = 0.00415777 3.65485e-12 Force max component initial, final = 0.00400396 2.8708e-12 Final line search alpha, max atom move = 1 2.8708e-12 Iterations, force evaluations = 531 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6954 | 1.6954 | 1.6954 | 0.0 | 87.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065181 | 0.065181 | 0.065181 | 0.0 | 3.35 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.04 Other | | 0.1839 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59518 ave 59518 max 59518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59518 Ave neighs/atom = 513.086 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 : 122745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122745 -22.895372 -22.895372 -6.6602477 2.4627468 0.26961164 -22.713102 -22.895372 0 122800 -22.895388 -22.895388 -0.066756271 -1.1271367 -0.66954801 1.5964159 -22.895388 0 122900 -22.895389 -22.895389 -0.17873077 -0.38951978 0.10288536 -0.24955791 -22.895389 0 123000 -22.895389 -22.895389 0.10399467 0.08548363 0.16565243 0.060847939 -22.895389 0 123100 -22.895389 -22.895389 0.039977274 0.037606587 0.040968619 0.041356616 -22.895389 0 123200 -22.895389 -22.895389 0.0019858113 -0.011764355 0.023503413 -0.0057816242 -22.895389 0 123300 -22.895389 -22.895389 0.0028012554 0.0032537248 0.0019448879 0.0032051536 -22.895389 0 123400 -22.895389 -22.895389 3.607077e-05 -5.5544563e-05 -0.00016771387 0.00033147074 -22.895389 0 123500 -22.895389 -22.895389 3.0920046e-06 4.062491e-06 3.9122752e-06 1.3012476e-06 -22.895389 0 123600 -22.895389 -22.895389 -9.5159419e-11 3.7474716e-09 -9.9650229e-10 -3.0364475e-09 -22.895389 0 123620 -22.895389 -22.895389 -7.5457416e-10 -7.9186957e-10 2.129626e-10 -1.6848155e-09 -22.895389 0 Loop time of 2.85089 on 1 procs for 875 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.8953716664 -22.8953891395 -22.8953891395 Force two-norm initial, final = 0.0246771 2.07636e-12 Force max component initial, final = 0.0236188 1.752e-12 Final line search alpha, max atom move = 1 1.752e-12 Iterations, force evaluations = 875 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4837 | 2.4837 | 2.4837 | 0.0 | 87.12 Neigh | 0.004617 | 0.004617 | 0.004617 | 0.0 | 0.16 Comm | 0.10968 | 0.10968 | 0.10968 | 0.0 | 3.85 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.0011933 | 0.0011933 | 0.0011933 | 0.0 | 0.04 Other | | 0.2514 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59534 ave 59534 max 59534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59534 Ave neighs/atom = 513.224 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 : 123620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123620 -22.898284 -22.898284 -15.62566 4.4019148 -0.52048352 -50.758412 -22.898284 0 123700 -22.898366 -22.898366 -1.5845552 -2.8354331 -1.09979 -0.8184424 -22.898366 0 123800 -22.898367 -22.898367 -0.11221694 0.28132273 -0.61304908 -0.0049244601 -22.898367 0 123900 -22.898367 -22.898367 -0.074512391 -0.078454854 -0.00074925428 -0.14433307 -22.898367 0 124000 -22.898367 -22.898367 -0.0039226342 -0.0093019663 -0.060273018 0.057807082 -22.898367 0 124100 -22.898367 -22.898367 -0.00011678239 -0.004437938 0.0013707364 0.0027168544 -22.898367 0 124200 -22.898367 -22.898367 -9.6119284e-07 -6.3536096e-06 -3.3638573e-06 6.8338883e-06 -22.898367 0 124300 -22.898367 -22.898367 -1.1774597e-06 -8.1476351e-07 -2.0760602e-06 -6.4155521e-07 -22.898367 0 124400 -22.898367 -22.898367 -8.8445577e-10 1.3397666e-09 6.7633085e-10 -4.6694648e-09 -22.898367 0 124492 -22.898367 -22.898367 5.8594592e-10 1.1830855e-09 2.6465889e-11 5.4828638e-10 -22.898367 0 Loop time of 2.77805 on 1 procs for 872 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 = -22.8982840381 -22.8983667568 -22.8983667568 Force two-norm initial, final = 0.0548517 1.38065e-12 Force max component initial, final = 0.0527794 1.23002e-12 Final line search alpha, max atom move = 1 1.23002e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2373 | 2.2373 | 2.2373 | 0.0 | 80.53 Neigh | 0.012112 | 0.012112 | 0.012112 | 0.0 | 0.44 Comm | 0.12342 | 0.12342 | 0.12342 | 0.0 | 4.44 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0012259 | 0.0012259 | 0.0012259 | 0.0 | 0.04 Other | | 0.4038 | | | 14.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59550 ave 59550 max 59550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59550 Ave neighs/atom = 513.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124492 -22.902788 -22.902788 -24.348735 5.5572965 -1.2873423 -77.316159 -22.902788 0 124500 -22.902919 -22.902919 -2.8776543 -2.9881676 2.5629885 -8.2077838 -22.902919 0 124600 -22.902983 -22.902983 0.29526435 0.16698735 1.2896598 -0.5708541 -22.902983 0 124700 -22.902983 -22.902983 0.033786822 0.051788624 0.033225313 0.016346529 -22.902983 0 124800 -22.902983 -22.902983 0.0010572039 0.0036854404 0.0026962718 -0.0032101004 -22.902983 0 124847 -22.902983 -22.902983 -2.6050765e-07 3.2767265e-06 -4.2566987e-06 1.9844926e-07 -22.902983 0 Loop time of 1.20601 on 1 procs for 355 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9027878187 -22.9029830631 -22.9029830631 Force two-norm initial, final = 0.0834613 1.90675e-07 Force max component initial, final = 0.0803839 4.77391e-08 Final line search alpha, max atom move = 0.5 2.38695e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99555 | 0.99555 | 0.99555 | 0.0 | 82.55 Neigh | 0.059627 | 0.059627 | 0.059627 | 0.0 | 4.94 Comm | 0.021973 | 0.021973 | 0.021973 | 0.0 | 1.82 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.04 Other | | 0.1282 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 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 : 124847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124847 -22.908954 -22.908954 -31.112584 8.8941999 -0.31992695 -101.91202 -22.908954 0 124900 -22.909294 -22.909294 7.8457635 6.9034905 7.5973283 9.0364716 -22.909294 0 125000 -22.909306 -22.909306 0.057856336 0.18324649 -0.012341623 0.0026641404 -22.909306 0 125100 -22.909306 -22.909306 0.23588852 0.36476082 0.017277248 0.32562748 -22.909306 0 125200 -22.909306 -22.909306 0.0018516344 0.025992197 -0.035878349 0.015441056 -22.909306 0 125300 -22.909306 -22.909306 0.00023848109 0.00052196887 0.00011727733 7.6197075e-05 -22.909306 0 125400 -22.909306 -22.909306 1.0450423e-06 -1.3698802e-08 1.7445435e-06 1.4042823e-06 -22.909306 0 125434 -22.909306 -22.909306 -8.4180573e-08 -5.0399814e-07 -4.8564877e-08 3.000213e-07 -22.909306 0 Loop time of 2.0981 on 1 procs for 587 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.908954291 -22.9093058817 -22.9093058817 Force two-norm initial, final = 0.11022 1.00991e-09 Force max component initial, final = 0.105934 5.23733e-10 Final line search alpha, max atom move = 0.5 2.61867e-10 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7849 | 1.7849 | 1.7849 | 0.0 | 85.07 Neigh | 0.041819 | 0.041819 | 0.041819 | 0.0 | 1.99 Comm | 0.074316 | 0.074316 | 0.074316 | 0.0 | 3.54 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.04 Other | | 0.1961 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59462 ave 59462 max 59462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59462 Ave neighs/atom = 512.603 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 : 125434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125434 -22.916866 -22.916866 -40.606605 8.7330865 -1.7892509 -128.76365 -22.916866 0 125500 -22.917418 -22.917418 0.6279667 -2.3992503 6.3090161 -2.0258657 -22.917418 0 125600 -22.917428 -22.917428 -1.0890159 -0.19622028 -1.6971544 -1.3736729 -22.917428 0 125700 -22.917429 -22.917429 -0.98104192 -0.63070124 -1.9554601 -0.35696444 -22.917429 0 125800 -22.917431 -22.917431 0.81932591 2.0248024 -0.12751235 0.56068771 -22.917431 0 125900 -22.917431 -22.917431 0.091091753 0.098772274 -0.15458484 0.32908783 -22.917431 0 126000 -22.917431 -22.917431 0.013177908 0.11624893 -0.026028779 -0.050686424 -22.917431 0 126100 -22.917431 -22.917431 0.0049549538 0.036569761 -0.025539612 0.0038347127 -22.917431 0 126200 -22.917431 -22.917431 -0.0017192442 -0.0019514572 0.00714463 -0.010350905 -22.917431 0 126300 -22.917431 -22.917431 0.0024483279 -0.00032280946 0.0058850384 0.0017827548 -22.917431 0 126400 -22.917431 -22.917431 0.00026166444 -0.00019110125 0.00059227681 0.00038381775 -22.917431 0 126500 -22.917431 -22.917431 -1.5214631e-07 -7.5644164e-07 1.4173757e-06 -1.117373e-06 -22.917431 0 126600 -22.917431 -22.917431 7.7653645e-07 1.2838039e-06 1.9811018e-07 8.4769524e-07 -22.917431 0 126700 -22.917431 -22.917431 4.4293797e-09 2.9700244e-09 8.8536326e-10 9.4327515e-09 -22.917431 0 126725 -22.917431 -22.917431 2.354508e-09 2.6820118e-09 2.7872855e-09 1.5942268e-09 -22.917431 0 Loop time of 4.01769 on 1 procs for 1291 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9168659167 -22.9174314288 -22.9174314288 Force two-norm initial, final = 0.139006 4.45622e-12 Force max component initial, final = 0.133809 2.89561e-12 Final line search alpha, max atom move = 1 2.89561e-12 Iterations, force evaluations = 1291 2580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4383 | 3.4383 | 3.4383 | 0.0 | 85.58 Neigh | 0.04886 | 0.04886 | 0.04886 | 0.0 | 1.22 Comm | 0.1347 | 0.1347 | 0.1347 | 0.0 | 3.35 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.01 Modify | 0.0016351 | 0.0016351 | 0.0016351 | 0.0 | 0.04 Other | | 0.3939 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59462 ave 59462 max 59462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59462 Ave neighs/atom = 512.603 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 : 126725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126725 -22.926625 -22.926625 -48.542044 9.0246352 -1.0235969 -153.62717 -22.926625 0 126800 -22.927438 -22.927438 4.4922572 5.5518457 3.1683379 4.7565879 -22.927438 0 126900 -22.92745 -22.92745 -0.22307576 -0.55042701 0.091699714 -0.21049999 -22.92745 0 127000 -22.92745 -22.92745 -0.068872549 0.011178991 -0.086284329 -0.13151231 -22.92745 0 127100 -22.92745 -22.92745 -0.027116936 -0.046083602 -0.0060200332 -0.029247172 -22.92745 0 127200 -22.92745 -22.92745 0.0053586432 -0.0058312681 0.014175604 0.0077315935 -22.92745 0 127300 -22.92745 -22.92745 0.00054359885 0.002336783 0.0061639352 -0.0068699216 -22.92745 0 127400 -22.92745 -22.92745 -0.0020776405 -0.00068693622 -0.0040134403 -0.0015325449 -22.92745 0 127500 -22.92745 -22.92745 0.00044758071 -0.0015342046 0.00063609507 0.0022408517 -22.92745 0 127600 -22.92745 -22.92745 -1.0745246e-05 -1.7020052e-05 -4.4200586e-05 2.8984898e-05 -22.92745 0 127699 -22.92745 -22.92745 8.2941878e-08 8.2928391e-08 2.8749966e-08 1.3714728e-07 -22.92745 0 Loop time of 2.9205 on 1 procs for 974 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 = -22.9266250134 -22.9274498964 -22.9274498964 Force two-norm initial, final = 0.165804 2.17331e-10 Force max component initial, final = 0.159591 1.42471e-10 Final line search alpha, max atom move = 1 1.42471e-10 Iterations, force evaluations = 974 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3799 | 2.3799 | 2.3799 | 0.0 | 81.49 Neigh | 0.12731 | 0.12731 | 0.12731 | 0.0 | 4.36 Comm | 0.1409 | 0.1409 | 0.1409 | 0.0 | 4.82 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.010727 | 0.010727 | 0.010727 | 0.0 | 0.37 Other | | 0.2614 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59502 ave 59502 max 59502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59502 Ave neighs/atom = 512.948 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 : 127699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127699 -22.93832 -22.93832 -55.922927 8.9506438 0.39445224 -177.11388 -22.93832 0 127700 -22.938372 -22.938372 26.970756 39.893328 36.355667 4.6632712 -22.938372 0 127800 -22.939446 -22.939446 1.2624736 1.9786087 -1.5074471 3.3162593 -22.939446 0 127900 -22.939451 -22.939451 -0.32921965 -0.63662794 0.42723803 -0.77826904 -22.939451 0 128000 -22.939451 -22.939451 0.0001249867 -0.0003208381 -0.00014885643 0.00084465464 -22.939451 0 128054 -22.939451 -22.939451 -5.2914073e-07 -1.6915676e-05 -8.1557371e-06 2.3483991e-05 -22.939451 0 Loop time of 1.10738 on 1 procs for 355 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.938320142 -22.9394505937 -22.9394505937 Force two-norm initial, final = 0.191177 2.30692e-07 Force max component initial, final = 0.183914 4.98574e-08 Final line search alpha, max atom move = 0.5 2.49287e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85987 | 0.85987 | 0.85987 | 0.0 | 77.65 Neigh | 0.061116 | 0.061116 | 0.061116 | 0.0 | 5.52 Comm | 0.059903 | 0.059903 | 0.059903 | 0.0 | 5.41 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.04 Other | | 0.1259 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 37 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 : 128054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128054 -22.952013 -22.952013 -63.99169 6.7267012 0.90608108 -199.60785 -22.952013 0 128100 -22.953395 -22.953395 -4.4818885 0.7838657 6.9597108 -21.189242 -22.953395 0 128200 -22.953487 -22.953487 -0.56955966 -0.90979662 -0.38027515 -0.41860722 -22.953487 0 128300 -22.953489 -22.953489 0.028387234 -0.18499262 0.38029391 -0.11013958 -22.953489 0 128400 -22.953489 -22.953489 -0.29968935 -1.0354822 -0.21526954 0.35168367 -22.953489 0 128500 -22.953489 -22.953489 -0.0091702184 -0.0072665317 -0.012069066 -0.0081750579 -22.953489 0 128600 -22.953489 -22.953489 -0.003044046 -0.010392696 -1.9162613e-05 0.0012797206 -22.953489 0 128700 -22.953489 -22.953489 -1.66409e-05 7.674893e-06 -1.8631393e-05 -3.8966201e-05 -22.953489 0 128800 -22.953489 -22.953489 1.8115107e-06 8.0057047e-06 -1.2026285e-05 9.4551121e-06 -22.953489 0 128900 -22.953489 -22.953489 4.0375022e-09 -1.7529494e-09 4.6166597e-09 9.2487964e-09 -22.953489 0 129000 -22.953489 -22.953489 -4.4073269e-10 -1.8812965e-09 -8.4314528e-11 6.4341301e-10 -22.953489 0 129015 -22.953489 -22.953489 1.1764543e-09 4.7988332e-10 1.6343001e-09 1.4151795e-09 -22.953489 0 Loop time of 2.90418 on 1 procs for 961 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 = -22.9520134191 -22.9534894445 -22.9534894445 Force two-norm initial, final = 0.215418 2.35942e-12 Force max component initial, final = 0.207173 1.69542e-12 Final line search alpha, max atom move = 1 1.69542e-12 Iterations, force evaluations = 961 1921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3508 | 2.3508 | 2.3508 | 0.0 | 80.94 Neigh | 0.11934 | 0.11934 | 0.11934 | 0.0 | 4.11 Comm | 0.092237 | 0.092237 | 0.092237 | 0.0 | 3.18 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0012107 | 0.0012107 | 0.0012107 | 0.0 | 0.04 Other | | 0.3404 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 129015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129015 -22.96769 -22.96769 -72.727828 1.8913977 0.71292665 -220.78781 -22.96769 0 129100 -22.969505 -22.969505 1.4900795 1.4370859 1.2916213 1.7415314 -22.969505 0 129200 -22.969516 -22.969516 -0.050743836 0.21239798 0.13820389 -0.50283338 -22.969516 0 129300 -22.969516 -22.969516 -0.0056181324 0.011135949 0.017568537 -0.045558883 -22.969516 0 129400 -22.969516 -22.969516 0.00046709054 0.00041155456 -0.00099135293 0.00198107 -22.969516 0 129500 -22.969516 -22.969516 -0.00012924743 -0.00017160262 7.4302114e-05 -0.00029044179 -22.969516 0 129584 -22.969516 -22.969516 -4.6187532e-05 -7.2714804e-05 -7.5519976e-06 -5.8295794e-05 -22.969516 0 Loop time of 1.78654 on 1 procs for 569 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 = -22.9676897181 -22.9695163504 -22.9695163504 Force two-norm initial, final = 0.238179 1.09618e-07 Force max component initial, final = 0.229032 7.53786e-08 Final line search alpha, max atom move = 1 7.53786e-08 Iterations, force evaluations = 569 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4777 | 1.4777 | 1.4777 | 0.0 | 82.71 Neigh | 0.08087 | 0.08087 | 0.08087 | 0.0 | 4.53 Comm | 0.054105 | 0.054105 | 0.054105 | 0.0 | 3.03 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.04 Other | | 0.173 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 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 : 129584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129584 -22.98511 -22.98511 -78.411525 -3.3139048 3.188132 -235.1088 -22.98511 0 129600 -22.9869 -22.9869 -8.2655836 -18.267322 -18.726658 12.197229 -22.9869 0 129700 -22.987226 -22.987226 -4.7898993 -3.1404253 -7.8311929 -3.3980797 -22.987226 0 129800 -22.987235 -22.987235 0.0087857289 -0.22564538 0.069057567 0.182945 -22.987235 0 129900 -22.987235 -22.987235 -0.0067499619 -0.012215067 0.0060793975 -0.014114216 -22.987235 0 130000 -22.987235 -22.987235 0.0016296058 0.00044429529 -0.0003284757 0.0047729978 -22.987235 0 130100 -22.987235 -22.987235 0.00028844495 -0.0010410951 -0.00061786915 0.002524299 -22.987235 0 130138 -22.987235 -22.987235 0.00025099173 0.00010986896 -0.00090082269 0.0015439289 -22.987235 0 Loop time of 1.75891 on 1 procs for 554 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 = -22.9851103521 -22.9872352588 -22.9872352588 Force two-norm initial, final = 0.253831 2.07545e-06 Force max component initial, final = 0.243745 1.60072e-06 Final line search alpha, max atom move = 1 1.60072e-06 Iterations, force evaluations = 554 1107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3695 | 1.3695 | 1.3695 | 0.0 | 77.86 Neigh | 0.13434 | 0.13434 | 0.13434 | 0.0 | 7.64 Comm | 0.063849 | 0.063849 | 0.063849 | 0.0 | 3.63 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.04 Other | | 0.1903 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 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 : 130138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130138 -23.003734 -23.003734 -82.714831 -11.955312 6.0778755 -242.26706 -23.003734 0 130200 -23.005951 -23.005951 -8.9832861 -13.88226 -3.4122044 -9.6553935 -23.005951 0 130300 -23.006023 -23.006023 -0.09705645 -0.88801151 -1.4092029 2.006045 -23.006023 0 130400 -23.006023 -23.006023 -0.0033965444 -0.0020790966 -0.010041821 0.0019312843 -23.006023 0 130500 -23.006023 -23.006023 -4.0208757e-06 9.172e-06 3.8771922e-05 -6.000655e-05 -23.006023 0 130504 -23.006023 -23.006023 -6.0175693e-07 -1.6661608e-05 1.1973723e-05 2.8826138e-06 -23.006023 0 Loop time of 1.12633 on 1 procs for 366 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0037343897 -23.0060228617 -23.0060228617 Force two-norm initial, final = 0.261953 1.97605e-07 Force max component initial, final = 0.251011 3.80915e-08 Final line search alpha, max atom move = 0.5 1.90458e-08 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88264 | 0.88264 | 0.88264 | 0.0 | 78.36 Neigh | 0.077353 | 0.077353 | 0.077353 | 0.0 | 6.87 Comm | 0.028808 | 0.028808 | 0.028808 | 0.0 | 2.56 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.04 Other | | 0.137 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 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 : 130504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130504 -23.022479 -23.022479 -80.568544 -21.770509 12.651579 -232.5867 -23.022479 0 130600 -23.024623 -23.024623 -1.9647191 -6.954978 6.940637 -5.8798164 -23.024623 0 130700 -23.02464 -23.02464 1.0737564 1.8755507 1.9726586 -0.62694008 -23.02464 0 130800 -23.024641 -23.024641 -0.056414203 0.22882807 -0.92264861 0.52457792 -23.024641 0 130900 -23.024641 -23.024641 0.035518948 0.14323377 0.012411342 -0.049088265 -23.024641 0 131000 -23.024642 -23.024642 -0.04197776 0.0078919913 0.0070967456 -0.14092202 -23.024642 0 131100 -23.024642 -23.024642 0.0042717444 -0.0054795536 0.0047303173 0.013564469 -23.024642 0 131200 -23.024642 -23.024642 0.00058255825 -0.0033832911 -0.0014823218 0.0066132877 -23.024642 0 131223 -23.024642 -23.024642 0.00050700929 -0.00037639958 0.0014093071 0.00048812038 -23.024642 0 Loop time of 2.21552 on 1 procs for 719 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 = -23.0224791108 -23.0246415369 -23.0246415369 Force two-norm initial, final = 0.252798 1.94664e-06 Force max component initial, final = 0.240831 1.45842e-06 Final line search alpha, max atom move = 1 1.45842e-06 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7698 | 1.7698 | 1.7698 | 0.0 | 79.88 Neigh | 0.11818 | 0.11818 | 0.11818 | 0.0 | 5.33 Comm | 0.09467 | 0.09467 | 0.09467 | 0.0 | 4.27 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.0091076 | 0.0091076 | 0.0091076 | 0.0 | 0.41 Other | | 0.2236 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 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 : 131223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131223 -23.039564 -23.039564 -73.510098 -34.379954 20.624079 -206.77442 -23.039564 0 131300 -23.041247 -23.041247 -2.1529131 -0.3147902 -3.7691156 -2.3748336 -23.041247 0 131400 -23.041258 -23.041258 0.036296169 0.14793096 -0.081123473 0.042081019 -23.041258 0 131500 -23.041259 -23.041259 -0.053270216 -0.45928434 0.22486556 0.074608131 -23.041259 0 131600 -23.041259 -23.041259 -0.10066136 0.027831553 -0.20317517 -0.12664046 -23.041259 0 131700 -23.041259 -23.041259 0.0015725308 0.00010238127 -0.0007697993 0.0053850104 -23.041259 0 131800 -23.041259 -23.041259 -0.00029762359 -0.00042893859 -0.00081889218 0.00035496 -23.041259 0 131900 -23.041259 -23.041259 -0.00028577478 -0.00028519087 -0.00025080117 -0.00032133228 -23.041259 0 131929 -23.041259 -23.041259 2.6638635e-09 2.2037184e-06 -1.440284e-06 -7.5544282e-07 -23.041259 0 Loop time of 2.1557 on 1 procs for 706 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0395636806 -23.0412587623 -23.0412587623 Force two-norm initial, final = 0.227348 4.33125e-08 Force max component initial, final = 0.213981 1.04377e-08 Final line search alpha, max atom move = 0.5 5.21887e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7392 | 1.7392 | 1.7392 | 0.0 | 80.68 Neigh | 0.090338 | 0.090338 | 0.090338 | 0.0 | 4.19 Comm | 0.077151 | 0.077151 | 0.077151 | 0.0 | 3.58 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.04 Other | | 0.248 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59834 ave 59834 max 59834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59834 Ave neighs/atom = 515.81 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 : 131929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131929 -23.052719 -23.052719 -55.619386 -46.193192 32.487771 -153.15274 -23.052719 0 132000 -23.053644 -23.053644 -0.26345186 -0.39569944 5.1842492 -5.5789053 -23.053644 0 132100 -23.053657 -23.053657 -0.053779212 0.017830303 0.068717538 -0.24788548 -23.053657 0 132200 -23.053658 -23.053658 -0.0019335201 -0.0021981475 -0.0017462962 -0.0018561166 -23.053658 0 132227 -23.053658 -23.053658 0.00079184061 0.00024986093 0.0012520881 0.0008735728 -23.053658 0 Loop time of 0.956823 on 1 procs for 298 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 = -23.0527190371 -23.0536575545 -23.0536575545 Force two-norm initial, final = 0.175791 2.17992e-06 Force max component initial, final = 0.158411 1.29442e-06 Final line search alpha, max atom move = 1 1.29442e-06 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74897 | 0.74897 | 0.74897 | 0.0 | 78.28 Neigh | 0.085768 | 0.085768 | 0.085768 | 0.0 | 8.96 Comm | 0.027055 | 0.027055 | 0.027055 | 0.0 | 2.83 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.04 Other | | 0.09459 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59898 ave 59898 max 59898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59898 Ave neighs/atom = 516.362 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 : 132227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132227 -23.059888 -23.059888 -32.215078 -56.922575 43.506634 -83.229294 -23.059888 0 132300 -23.060151 -23.060151 0.024926377 -1.008711 0.64671783 0.43677226 -23.060151 0 132400 -23.060155 -23.060155 0.85962049 0.81724731 0.11901399 1.6426002 -23.060155 0 132500 -23.060156 -23.060156 -0.089971779 -0.36967587 -0.42254916 0.52230969 -23.060156 0 132600 -23.060156 -23.060156 0.02295248 0.046854564 -0.27339232 0.29539519 -23.060156 0 132700 -23.060156 -23.060156 0.00019563812 0.00020346951 0.00018263299 0.00020081187 -23.060156 0 132749 -23.060156 -23.060156 -5.9048911e-05 0.00037706168 -0.00040418725 -0.00015002117 -23.060156 0 Loop time of 1.57501 on 1 procs for 522 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 = -23.0598877083 -23.0601557599 -23.0601557599 Force two-norm initial, final = 0.116548 5.99811e-07 Force max component initial, final = 0.0860566 4.17745e-07 Final line search alpha, max atom move = 1 4.17745e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2508 | 1.2508 | 1.2508 | 0.0 | 79.42 Neigh | 0.053788 | 0.053788 | 0.053788 | 0.0 | 3.42 Comm | 0.053679 | 0.053679 | 0.053679 | 0.0 | 3.41 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.04 Other | | 0.216 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 132749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132749 -23.060464 -23.060464 -1.8878776 -57.421517 54.940112 -3.1822273 -23.060464 0 132800 -23.060478 -23.060478 0.001204727 0.012887204 0.0084043442 -0.017677368 -23.060478 0 132900 -23.060478 -23.060478 0.0094165945 0.005440969 0.0080345087 0.014774306 -23.060478 0 133000 -23.060478 -23.060478 -0.00025644414 -0.00023020431 -0.00029494573 -0.00024418238 -23.060478 0 133100 -23.060478 -23.060478 1.7124608e-07 8.9296606e-07 -6.6365764e-08 -3.1286206e-07 -23.060478 0 133200 -23.060478 -23.060478 1.1019837e-07 2.1674602e-07 2.4223056e-07 -1.2838148e-07 -23.060478 0 133300 -23.060478 -23.060478 -2.9593364e-09 -1.5458883e-09 -1.4545569e-09 -5.877564e-09 -23.060478 0 133314 -23.060478 -23.060478 -8.2873837e-11 1.1388286e-09 8.1562105e-10 -2.2030712e-09 -23.060478 0 Loop time of 1.7077 on 1 procs for 565 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 = -23.060463525 -23.0604780501 -23.0604780501 Force two-norm initial, final = 0.0822275 3.2631e-12 Force max component initial, final = 0.0593608 2.27747e-12 Final line search alpha, max atom move = 1 2.27747e-12 Iterations, force evaluations = 565 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4748 | 1.4748 | 1.4748 | 0.0 | 86.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061024 | 0.061024 | 0.061024 | 0.0 | 3.57 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.04 Other | | 0.171 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133314 -23.054442 -23.054442 30.509962 6.1794985 5.9780196 79.372368 -23.054442 0 133400 -23.054658 -23.054658 2.6537406 0.054564969 0.26654143 7.6401154 -23.054658 0 133500 -23.054659 -23.054659 0.0095659701 -0.019750311 0.13221674 -0.083768523 -23.054659 0 133600 -23.054659 -23.054659 0.0016444995 0.0043238806 0.0033245062 -0.0027148884 -23.054659 0 133700 -23.054659 -23.054659 4.0467784e-05 2.4053777e-05 4.7743295e-05 4.960628e-05 -23.054659 0 133800 -23.054659 -23.054659 4.3061276e-08 -1.6660381e-06 8.0882937e-07 9.863926e-07 -23.054659 0 133900 -23.054659 -23.054659 -3.4936188e-07 -3.7449724e-07 2.7899486e-08 -7.0148788e-07 -23.054659 0 134000 -23.054659 -23.054659 -1.3159056e-08 -7.8583794e-08 -5.3374556e-08 9.2481181e-08 -23.054659 0 134056 -23.054659 -23.054659 1.0355585e-08 1.9825455e-08 8.3844937e-09 2.8568075e-09 -23.054659 0 Loop time of 2.19335 on 1 procs for 742 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 = -23.0544416925 -23.0546593387 -23.0546593387 Force two-norm initial, final = 0.086344 2.26196e-11 Force max component initial, final = 0.0820522 2.04987e-11 Final line search alpha, max atom move = 1 2.04987e-11 Iterations, force evaluations = 742 1483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9248 | 1.9248 | 1.9248 | 0.0 | 87.76 Neigh | 0.026769 | 0.026769 | 0.026769 | 0.0 | 1.22 Comm | 0.059862 | 0.059862 | 0.059862 | 0.0 | 2.73 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.04 Other | | 0.1808 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 134056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134056 -23.048717 -23.048717 28.141188 -49.59437 55.65595 78.361984 -23.048717 0 134100 -23.048932 -23.048932 0.79314303 3.777568 -0.40184757 -0.99629139 -23.048932 0 134200 -23.048944 -23.048944 -0.0017805411 -0.051922039 0.084767342 -0.038186926 -23.048944 0 134300 -23.048944 -23.048944 0.03681807 0.040157641 -0.089216845 0.15951341 -23.048944 0 134388 -23.048944 -23.048944 0.001922697 0.0017570259 0.0055177831 -0.0015067181 -23.048944 0 Loop time of 1.01631 on 1 procs for 332 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 = -23.0487171866 -23.0489439361 -23.0489439361 Force two-norm initial, final = 0.114684 6.34199e-06 Force max component initial, final = 0.0810212 5.70487e-06 Final line search alpha, max atom move = 1 5.70487e-06 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83081 | 0.83081 | 0.83081 | 0.0 | 81.75 Neigh | 0.03186 | 0.03186 | 0.03186 | 0.0 | 3.13 Comm | 0.056159 | 0.056159 | 0.056159 | 0.0 | 5.53 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.04 Other | | 0.09701 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59866 ave 59866 max 59866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59866 Ave neighs/atom = 516.086 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 : 134388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134388 -23.040396 -23.040396 40.717262 -43.917287 53.349852 112.71922 -23.040396 0 134400 -23.04075 -23.04075 8.1865312 10.104034 9.5015501 4.9540091 -23.04075 0 134500 -23.040837 -23.040837 -0.24101637 -0.29097622 0.087580089 -0.51965299 -23.040837 0 134600 -23.040837 -23.040837 0.27917793 0.16928494 0.02757974 0.64066911 -23.040837 0 134700 -23.040837 -23.040837 -0.11207915 -0.16150505 -0.089472504 -0.08525988 -23.040837 0 134800 -23.040837 -23.040837 -0.035895349 -0.040031646 -0.044176489 -0.023477913 -23.040837 0 134900 -23.040837 -23.040837 -0.0076672145 -0.0058534866 -0.0080893253 -0.0090588315 -23.040837 0 135000 -23.040837 -23.040837 -0.0080754315 -0.0042179362 -0.0066850305 -0.013323328 -23.040837 0 135094 -23.040837 -23.040837 6.0061676e-06 4.2526712e-05 -4.0913632e-05 1.6405423e-05 -23.040837 0 Loop time of 2.16523 on 1 procs for 706 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0403959766 -23.0408373884 -23.0408373884 Force two-norm initial, final = 0.141489 1.25853e-06 Force max component initial, final = 0.116563 2.95951e-07 Final line search alpha, max atom move = 0.5 1.47975e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8351 | 1.8351 | 1.8351 | 0.0 | 84.75 Neigh | 0.06418 | 0.06418 | 0.06418 | 0.0 | 2.96 Comm | 0.068335 | 0.068335 | 0.068335 | 0.0 | 3.16 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.04 Other | | 0.1965 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 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 : 135094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135094 -23.031602 -23.031602 45.220294 -36.384673 48.433376 123.61218 -23.031602 0 135100 -23.031944 -23.031944 0.18735089 -26.62374 43.14523 -15.959438 -23.031944 0 135200 -23.032112 -23.032112 -1.0075108 -0.7588278 -2.7865465 0.52284194 -23.032112 0 135300 -23.032114 -23.032114 0.038711717 -0.060849106 0.38527014 -0.20828588 -23.032114 0 135400 -23.032114 -23.032114 -6.5755635e-05 0.00030529378 0.00096689961 -0.0014694603 -23.032114 0 135449 -23.032114 -23.032114 -3.7296716e-07 -4.2442425e-05 3.7233514e-05 4.0900086e-06 -23.032114 0 Loop time of 0.793238 on 1 procs for 355 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0316018898 -23.0321137129 -23.0321137129 Force two-norm initial, final = 0.147751 3.81141e-07 Force max component initial, final = 0.127857 7.94125e-08 Final line search alpha, max atom move = 0.5 3.97062e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65143 | 0.65143 | 0.65143 | 0.0 | 82.12 Neigh | 0.041262 | 0.041262 | 0.041262 | 0.0 | 5.20 Comm | 0.020797 | 0.020797 | 0.020797 | 0.0 | 2.62 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.06 Other | | 0.07921 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 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 : 135449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135449 -23.023528 -23.023528 41.808233 -30.316893 40.316786 115.42481 -23.023528 0 135500 -23.023962 -23.023962 -1.7944292 0.65148535 -4.4710766 -1.5636962 -23.023962 0 135600 -23.023972 -23.023972 -0.25844924 -0.39593174 -0.3200406 -0.059375359 -23.023972 0 135700 -23.023972 -23.023972 -0.17990822 -0.20197498 -0.024183406 -0.31356629 -23.023972 0 135800 -23.023972 -23.023972 0.027304866 0.022024775 0.040169937 0.019719885 -23.023972 0 135900 -23.023972 -23.023972 -0.0001414657 -6.7628344e-05 0.0037624084 -0.0041191772 -23.023972 0 136000 -23.023972 -23.023972 -7.3669991e-07 2.2596892e-08 -1.8188197e-06 -4.1387691e-07 -23.023972 0 136076 -23.023972 -23.023972 8.8418593e-08 3.8993289e-08 1.4371225e-07 8.2550239e-08 -23.023972 0 Loop time of 1.98932 on 1 procs for 627 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 = -23.023527567 -23.0239718248 -23.0239718248 Force two-norm initial, final = 0.135414 1.78353e-10 Force max component initial, final = 0.11942 1.48714e-10 Final line search alpha, max atom move = 1 1.48714e-10 Iterations, force evaluations = 627 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6594 | 1.6594 | 1.6594 | 0.0 | 83.41 Neigh | 0.046982 | 0.046982 | 0.046982 | 0.0 | 2.36 Comm | 0.066538 | 0.066538 | 0.066538 | 0.0 | 3.34 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.04 Other | | 0.2154 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59820 ave 59820 max 59820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59820 Ave neighs/atom = 515.69 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 : 136076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136076 -23.016818 -23.016818 35.701276 -22.307096 32.14575 97.265173 -23.016818 0 136100 -23.017106 -23.017106 10.05456 22.59123 2.4205682 5.1518826 -23.017106 0 136200 -23.017134 -23.017134 -0.93304823 -1.0229387 0.45464033 -2.2308463 -23.017134 0 136300 -23.017135 -23.017135 -0.19620212 -0.20515361 0.11366478 -0.49711753 -23.017135 0 136400 -23.017135 -23.017135 -0.069805035 -0.11056014 -0.059850553 -0.039004412 -23.017135 0 136500 -23.017135 -23.017135 -0.00026073522 -0.003409595 0.003274445 -0.00064705556 -23.017135 0 136600 -23.017135 -23.017135 -0.0014095222 0.0018298419 -0.0033666617 -0.0026917469 -23.017135 0 136700 -23.017135 -23.017135 -6.5078776e-06 -1.6175982e-05 2.8441745e-06 -6.1918256e-06 -23.017135 0 136800 -23.017135 -23.017135 -3.2795602e-07 -5.7863051e-06 5.631116e-06 -8.2867895e-07 -23.017135 0 136802 -23.017135 -23.017135 -2.3495199e-09 8.2327621e-09 -1.7362941e-08 2.0816196e-09 -23.017135 0 Loop time of 1.97762 on 1 procs for 726 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0168177218 -23.0171351611 -23.0171351611 Force two-norm initial, final = 0.112779 7.12683e-10 Force max component initial, final = 0.100657 1.68621e-10 Final line search alpha, max atom move = 0.5 8.43106e-11 Iterations, force evaluations = 726 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.648 | 1.648 | 1.648 | 0.0 | 83.33 Neigh | 0.065138 | 0.065138 | 0.065138 | 0.0 | 3.29 Comm | 0.07195 | 0.07195 | 0.07195 | 0.0 | 3.64 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.05 Other | | 0.1913 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 19 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 : 136802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136802 -23.011829 -23.011829 26.493009 -16.020669 22.480273 73.019423 -23.011829 0 136900 -23.012007 -23.012007 1.6039895 1.6670579 0.44003733 2.7048732 -23.012007 0 137000 -23.012007 -23.012007 -0.019139174 -0.043053436 0.040464358 -0.054828444 -23.012007 0 137100 -23.012007 -23.012007 0.0076815735 0.0070983676 0.0033683123 0.01257804 -23.012007 0 137157 -23.012007 -23.012007 1.8745032e-06 -1.4483495e-05 -3.3318263e-05 5.3425268e-05 -23.012007 0 Loop time of 0.923306 on 1 procs for 355 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.011829289 -23.0120071364 -23.0120071364 Force two-norm initial, final = 0.0839904 5.81164e-07 Force max component initial, final = 0.075582 1.17402e-07 Final line search alpha, max atom move = 0.5 5.87012e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72359 | 0.72359 | 0.72359 | 0.0 | 78.37 Neigh | 0.06435 | 0.06435 | 0.06435 | 0.0 | 6.97 Comm | 0.020173 | 0.020173 | 0.020173 | 0.0 | 2.18 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.05 Other | | 0.1147 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 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 : 137157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137157 -23.008719 -23.008719 16.266499 -10.22765 13.485543 45.541603 -23.008719 0 137200 -23.008787 -23.008787 2.869565 3.960114 1.7235289 2.9250521 -23.008787 0 137300 -23.008789 -23.008789 -0.051033251 -0.00038475819 -0.03294795 -0.11976705 -23.008789 0 137400 -23.008789 -23.008789 -0.0070120709 -0.0097941728 -0.0044650021 -0.0067770378 -23.008789 0 137500 -23.008789 -23.008789 -0.00044502892 -0.00042046165 -0.00061301545 -0.00030160966 -23.008789 0 137512 -23.008789 -23.008789 -2.9523487e-06 -2.7316944e-06 4.1967317e-06 -1.0322084e-05 -23.008789 0 Loop time of 0.617061 on 1 procs for 355 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0087192027 -23.0087893476 -23.0087893476 Force two-norm initial, final = 0.0522857 4.23966e-07 Force max component initial, final = 0.0471476 9.55812e-08 Final line search alpha, max atom move = 0.5 4.77906e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52166 | 0.52166 | 0.52166 | 0.0 | 84.54 Neigh | 0.019237 | 0.019237 | 0.019237 | 0.0 | 3.12 Comm | 0.020765 | 0.020765 | 0.020765 | 0.0 | 3.37 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.07 Other | | 0.05485 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59716 ave 59716 max 59716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59716 Ave neighs/atom = 514.793 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 : 137512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137512 -23.007567 -23.007567 6.2179485 -3.6746306 5.084944 17.243532 -23.007567 0 137600 -23.007577 -23.007577 -0.42670378 -0.92805759 -0.70535432 0.35330056 -23.007577 0 137700 -23.007577 -23.007577 -0.066928482 -0.16356992 -0.16509281 0.12787728 -23.007577 0 137800 -23.007577 -23.007577 -0.03084476 -0.01487624 0.034229333 -0.11188737 -23.007577 0 137900 -23.007577 -23.007577 0.0067019306 0.00061822454 0.0058561667 0.013631401 -23.007577 0 138000 -23.007577 -23.007577 -7.9847177e-05 -0.0002696162 0.00023778564 -0.00020771097 -23.007577 0 138100 -23.007577 -23.007577 -1.600942e-05 -5.7126865e-06 -2.7917041e-05 -1.4398532e-05 -23.007577 0 138200 -23.007577 -23.007577 -5.625545e-07 1.0779721e-07 9.3936596e-08 -1.8893973e-06 -23.007577 0 138229 -23.007577 -23.007577 4.1391389e-09 1.6992718e-09 1.2067085e-09 9.5114364e-09 -23.007577 0 Loop time of 1.19354 on 1 procs for 717 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.007567118 -23.0075773743 -23.0075773743 Force two-norm initial, final = 0.0197564 1.66729e-10 Force max component initial, final = 0.0178534 3.67937e-11 Final line search alpha, max atom move = 0.5 1.83969e-11 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0126 | 1.0126 | 1.0126 | 0.0 | 84.84 Neigh | 0.003783 | 0.003783 | 0.003783 | 0.0 | 0.32 Comm | 0.037458 | 0.037458 | 0.037458 | 0.0 | 3.14 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.07 Other | | 0.1387 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59684 ave 59684 max 59684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59684 Ave neighs/atom = 514.517 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138229 -23.008388 -23.008388 -3.0407468 2.6493876 -1.7830723 -9.9885558 -23.008388 0 138300 -23.008392 -23.008392 0.011307108 0.0013354518 -0.0034934478 0.036079319 -23.008392 0 138400 -23.008392 -23.008392 0.003710221 0.0048962072 0.0011928677 0.0050415883 -23.008392 0 138500 -23.008392 -23.008392 1.000342e-05 -8.5229241e-05 6.3080437e-05 5.2159065e-05 -23.008392 0 138600 -23.008392 -23.008392 4.2892718e-08 -1.5515092e-07 -1.259187e-07 4.0974778e-07 -23.008392 0 138604 -23.008392 -23.008392 -4.7657786e-09 -1.2029311e-08 6.074844e-09 -8.3428691e-09 -23.008392 0 Loop time of 0.657126 on 1 procs for 375 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0083880676 -23.008391878 -23.008391878 Force two-norm initial, final = 0.011355 5.58532e-10 Force max component initial, final = 0.0103423 1.16963e-10 Final line search alpha, max atom move = 0.5 5.84817e-11 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57471 | 0.57471 | 0.57471 | 0.0 | 87.46 Neigh | 0.0029731 | 0.0029731 | 0.0029731 | 0.0 | 0.45 Comm | 0.019904 | 0.019904 | 0.019904 | 0.0 | 3.03 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.01 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.07 Other | | 0.05897 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59684 ave 59684 max 59684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59684 Ave neighs/atom = 514.517 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138604 -23.011175 -23.011175 -14.480993 7.3532216 -11.65233 -39.14387 -23.011175 0 138700 -23.011226 -23.011226 0.87039898 0.84102884 -0.37930884 2.1494769 -23.011226 0 138800 -23.011227 -23.011227 0.16051617 0.29598444 0.11432336 0.07124072 -23.011227 0 138869 -23.011227 -23.011227 -0.0049293901 -0.004085475 -0.0051545456 -0.0055481498 -23.011227 0 Loop time of 0.414222 on 1 procs for 265 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 = -23.0111746179 -23.0112266977 -23.0112266977 Force two-norm initial, final = 0.0445786 1.06155e-05 Force max component initial, final = 0.0405291 5.74454e-06 Final line search alpha, max atom move = 1 5.74454e-06 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34861 | 0.34861 | 0.34861 | 0.0 | 84.16 Neigh | 0.011401 | 0.011401 | 0.011401 | 0.0 | 2.75 Comm | 0.015509 | 0.015509 | 0.015509 | 0.0 | 3.74 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.01 Modify | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.07 Other | | 0.03836 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59684 ave 59684 max 59684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59684 Ave neighs/atom = 514.517 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 : 138869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138869 -23.015858 -23.015858 -22.366772 15.245469 -19.117018 -63.228769 -23.015858 0 138900 -23.01599 -23.01599 -0.58362269 -2.2301706 -1.4197233 1.8990258 -23.01599 0 139000 -23.016001 -23.016001 -0.0060459131 0.0048370148 0.021083959 -0.044058713 -23.016001 0 139100 -23.016001 -23.016001 -0.02341977 0.0081529161 -0.017834699 -0.060577526 -23.016001 0 139200 -23.016001 -23.016001 -0.0017620303 -0.0011594597 -0.0013914003 -0.0027352308 -23.016001 0 139300 -23.016001 -23.016001 -4.5429561e-05 0.00064831172 8.6330902e-05 -0.00087093131 -23.016001 0 139349 -23.016001 -23.016001 -4.2148516e-05 -2.9263687e-05 -2.2049941e-05 -7.513192e-05 -23.016001 0 Loop time of 0.841651 on 1 procs for 480 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 = -23.0158575864 -23.0160013086 -23.0160013086 Force two-norm initial, final = 0.0729093 8.82799e-08 Force max component initial, final = 0.0654603 7.77852e-08 Final line search alpha, max atom move = 1 7.77852e-08 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68794 | 0.68794 | 0.68794 | 0.0 | 81.74 Neigh | 0.016557 | 0.016557 | 0.016557 | 0.0 | 1.97 Comm | 0.02532 | 0.02532 | 0.02532 | 0.0 | 3.01 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.07 Other | | 0.1112 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139349 -23.022269 -23.022269 -31.42883 19.187634 -27.19098 -86.283143 -23.022269 0 139400 -23.02253 -23.02253 -1.3815962 -0.99259476 -1.3215783 -1.8306154 -23.02253 0 139500 -23.022538 -23.022538 0.065827501 0.086811343 0.10639866 0.0042725022 -23.022538 0 139600 -23.022538 -23.022538 -0.024907048 -0.02394176 -0.015776053 -0.035003331 -23.022538 0 139700 -23.022538 -23.022538 0.0038964216 -0.00089731657 -0.0022323093 0.014818891 -23.022538 0 139800 -23.022538 -23.022538 0.0073289475 -0.0020681314 0.013995422 0.010059552 -23.022538 0 139900 -23.022538 -23.022538 4.6097898e-05 3.6193694e-05 -0.00036163541 0.00046373541 -23.022538 0 140000 -23.022538 -23.022538 1.0758351e-05 1.7526702e-05 9.1681231e-06 5.5802288e-06 -23.022538 0 140055 -23.022538 -23.022538 2.8850868e-09 3.7434308e-07 -8.0144457e-08 -2.8554336e-07 -23.022538 0 Loop time of 1.49005 on 1 procs for 706 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0222686681 -23.0225381068 -23.0225381068 Force two-norm initial, final = 0.0994107 5.74883e-09 Force max component initial, final = 0.0893152 1.59342e-09 Final line search alpha, max atom move = 0.5 7.96711e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2549 | 1.2549 | 1.2549 | 0.0 | 84.22 Neigh | 0.023901 | 0.023901 | 0.023901 | 0.0 | 1.60 Comm | 0.040825 | 0.040825 | 0.040825 | 0.0 | 2.74 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.06 Other | | 0.1693 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 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 : 140055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140055 -23.030102 -23.030102 -37.02217 25.838092 -34.476222 -102.42838 -23.030102 0 140100 -23.030469 -23.030469 2.4219973 1.1025214 -0.53072966 6.6942002 -23.030469 0 140200 -23.030496 -23.030496 2.8348536 4.28575 1.5690905 2.6497202 -23.030496 0 140300 -23.030496 -23.030496 0.0033790515 0.015710645 -0.010880109 0.0053066192 -23.030496 0 140400 -23.030496 -23.030496 0.00013276783 0.00028538624 -0.00020767596 0.00032059321 -23.030496 0 140500 -23.030496 -23.030496 -1.7027097e-06 -3.6067122e-06 1.1926053e-06 -2.6940224e-06 -23.030496 0 140600 -23.030496 -23.030496 1.8828106e-08 4.1455743e-08 1.3567615e-09 1.3671815e-08 -23.030496 0 140675 -23.030496 -23.030496 -2.3661015e-08 -1.9756243e-08 -2.6169181e-08 -2.5057623e-08 -23.030496 0 Loop time of 2.0933 on 1 procs for 620 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0301018955 -23.030496199 -23.030496199 Force two-norm initial, final = 0.119442 4.27541e-11 Force max component initial, final = 0.106006 2.70782e-11 Final line search alpha, max atom move = 1 2.70782e-11 Iterations, force evaluations = 620 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8424 | 1.8424 | 1.8424 | 0.0 | 88.01 Neigh | 0.025822 | 0.025822 | 0.025822 | 0.0 | 1.23 Comm | 0.049412 | 0.049412 | 0.049412 | 0.0 | 2.36 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.04 Other | | 0.1747 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 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 : 140675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140675 -23.038763 -23.038763 -41.003698 31.387168 -41.680881 -112.71738 -23.038763 0 140700 -23.039192 -23.039192 -21.364054 -5.5125317 -37.902452 -20.677178 -23.039192 0 140800 -23.039236 -23.039236 -0.07032139 -0.25677905 -0.19864868 0.24446356 -23.039236 0 140900 -23.039236 -23.039236 0.13289077 0.33140347 0.029607959 0.03766088 -23.039236 0 141000 -23.039236 -23.039236 0.006884685 -0.00097333072 0.01051972 0.011107666 -23.039236 0 141100 -23.039236 -23.039236 -0.02264023 -0.019772604 -0.032974731 -0.015173356 -23.039236 0 141200 -23.039236 -23.039236 0.0081234464 0.01307257 0.010934555 0.00036321458 -23.039236 0 141300 -23.039236 -23.039236 -0.0071677653 -0.018097014 -0.0078566155 0.0044503335 -23.039236 0 141381 -23.039236 -23.039236 -3.9408152e-06 -2.2439964e-05 1.1517752e-05 -9.0023383e-07 -23.039236 0 Loop time of 2.17985 on 1 procs for 706 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0387626584 -23.0392362777 -23.0392362777 Force two-norm initial, final = 0.133261 1.12205e-06 Force max component initial, final = 0.116626 2.58614e-07 Final line search alpha, max atom move = 0.5 1.29307e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8044 | 1.8044 | 1.8044 | 0.0 | 82.77 Neigh | 0.094829 | 0.094829 | 0.094829 | 0.0 | 4.35 Comm | 0.085436 | 0.085436 | 0.085436 | 0.0 | 3.92 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.015969 | 0.015969 | 0.015969 | 0.0 | 0.73 Other | | 0.1791 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 141381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141381 -23.047227 -23.047227 -39.059031 38.46678 -47.627321 -108.01655 -23.047227 0 141400 -23.047605 -23.047605 -6.4388362 0.48071794 -21.991981 2.1947543 -23.047605 0 141500 -23.047669 -23.047669 -0.12410328 1.349062 -0.8956996 -0.82567226 -23.047669 0 141600 -23.04767 -23.04767 -0.024375755 0.0028872387 -0.060994458 -0.015020047 -23.04767 0 141700 -23.04767 -23.04767 0.0035550572 -0.013388866 0.023444253 0.00060978455 -23.04767 0 141800 -23.04767 -23.04767 4.0299284e-05 0.00058653123 -0.00039826387 -6.7369499e-05 -23.04767 0 141900 -23.04767 -23.04767 4.8020915e-06 -1.3412651e-05 -2.3952714e-05 5.177164e-05 -23.04767 0 141969 -23.04767 -23.04767 5.5582124e-06 7.596978e-06 2.1837142e-06 6.8939448e-06 -23.04767 0 Loop time of 1.38816 on 1 procs for 588 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 = -23.0472269401 -23.0476696346 -23.0476696346 Force two-norm initial, final = 0.132861 1.09824e-08 Force max component initial, final = 0.111733 7.85495e-09 Final line search alpha, max atom move = 1 7.85495e-09 Iterations, force evaluations = 588 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1479 | 1.1479 | 1.1479 | 0.0 | 82.70 Neigh | 0.034144 | 0.034144 | 0.034144 | 0.0 | 2.46 Comm | 0.05174 | 0.05174 | 0.05174 | 0.0 | 3.73 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.05 Other | | 0.1535 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 141969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141969 -23.053875 -23.053875 -29.560221 44.990998 -51.523553 -82.148108 -23.053875 0 142000 -23.054127 -23.054127 3.3601349 4.2548684 4.6883437 1.1371927 -23.054127 0 142100 -23.054143 -23.054143 -0.1622014 0.55178215 -0.94067611 -0.097710238 -23.054143 0 142200 -23.054143 -23.054143 0.17655158 -0.0023260713 0.19806299 0.33391782 -23.054143 0 142300 -23.054143 -23.054143 -0.072849899 -0.023445063 0.068109763 -0.2632144 -23.054143 0 142400 -23.054143 -23.054143 -0.00025904596 -0.0023118082 0.0011349713 0.00039969896 -23.054143 0 142500 -23.054143 -23.054143 -0.00047488047 -0.0011920039 -0.00069821035 0.00046557282 -23.054143 0 142600 -23.054143 -23.054143 1.7933222e-05 -5.3173948e-05 3.2729466e-05 7.4244148e-05 -23.054143 0 142675 -23.054143 -23.054143 1.9110114e-09 -6.6533606e-08 1.0927047e-08 6.1339593e-08 -23.054143 0 Loop time of 1.26312 on 1 procs for 706 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.053874699 -23.0541433616 -23.0541433616 Force two-norm initial, final = 0.113674 4.4269e-09 Force max component initial, final = 0.0849539 8.27356e-10 Final line search alpha, max atom move = 0.5 4.13678e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0753 | 1.0753 | 1.0753 | 0.0 | 85.13 Neigh | 0.032733 | 0.032733 | 0.032733 | 0.0 | 2.59 Comm | 0.041367 | 0.041367 | 0.041367 | 0.0 | 3.27 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.07 Other | | 0.1126 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 142675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142675 -23.056569 -23.056569 -10.966929 51.25923 -51.520274 -32.639741 -23.056569 0 142700 -23.056617 -23.056617 0.65618378 0.19225484 0.30356246 1.472734 -23.056617 0 142800 -23.056621 -23.056621 0.057641586 0.069349093 0.03649068 0.067084987 -23.056621 0 142900 -23.056621 -23.056621 0.0064067315 -0.015028133 0.058743345 -0.024495017 -23.056621 0 143000 -23.056621 -23.056621 -0.0046342789 0.0014834493 -0.0032963285 -0.012089957 -23.056621 0 143100 -23.056621 -23.056621 -0.0003092323 -0.00012331484 -0.00018802375 -0.00061635831 -23.056621 0 143200 -23.056621 -23.056621 -2.1336596e-07 -7.3522531e-06 -9.2145396e-06 1.5926695e-05 -23.056621 0 143300 -23.056621 -23.056621 2.0726041e-06 2.8089596e-06 6.7895301e-06 -3.3806775e-06 -23.056621 0 143400 -23.056621 -23.056621 -2.0977479e-07 -6.2523978e-07 -1.3706473e-07 1.3298013e-07 -23.056621 0 143500 -23.056621 -23.056621 -1.0150978e-07 -1.0461677e-07 -3.7687523e-07 1.7696265e-07 -23.056621 0 143600 -23.056621 -23.056621 -2.7438395e-08 -3.6024695e-08 -2.2472658e-08 -2.3817831e-08 -23.056621 0 143684 -23.056621 -23.056621 -7.2179025e-10 -5.643871e-10 -2.0141031e-09 4.1311946e-10 -23.056621 0 Loop time of 2.05996 on 1 procs for 1009 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 = -23.0565686414 -23.0566212693 -23.0566212693 Force two-norm initial, final = 0.0830536 2.5494e-12 Force max component initial, final = 0.0532705 2.08283e-12 Final line search alpha, max atom move = 1 2.08283e-12 Iterations, force evaluations = 1009 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7767 | 1.7767 | 1.7767 | 0.0 | 86.25 Neigh | 0.004195 | 0.004195 | 0.004195 | 0.0 | 0.20 Comm | 0.074217 | 0.074217 | 0.074217 | 0.0 | 3.60 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 0.06 Other | | 0.2034 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 143684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143684 -23.053279 -23.053279 16.179256 53.538722 -47.26662 42.265666 -23.053279 0 143700 -23.053344 -23.053344 1.6732489 1.1437699 2.1540696 1.7219072 -23.053344 0 143800 -23.053354 -23.053354 0.010892866 0.008618154 0.001153654 0.022906791 -23.053354 0 143900 -23.053354 -23.053354 0.007238543 0.009187476 0.0065226419 0.006005511 -23.053354 0 144000 -23.053354 -23.053354 1.6715236e-05 0.00013599309 3.118797e-05 -0.00011703535 -23.053354 0 144100 -23.053354 -23.053354 1.3866598e-05 -1.9030188e-05 -2.2491055e-05 8.3121036e-05 -23.053354 0 144200 -23.053354 -23.053354 -2.7182796e-05 -1.0734516e-05 -8.7343259e-06 -6.2079545e-05 -23.053354 0 144300 -23.053354 -23.053354 7.2377488e-06 4.5220388e-06 4.1864746e-06 1.3004733e-05 -23.053354 0 144394 -23.053354 -23.053354 -1.0779255e-07 8.4028069e-07 9.1587029e-07 -2.0795286e-06 -23.053354 0 Loop time of 2.20997 on 1 procs for 710 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0532793282 -23.0533535662 -23.0533535662 Force two-norm initial, final = 0.0868904 7.14805e-09 Force max component initial, final = 0.0553539 2.14999e-09 Final line search alpha, max atom move = 0.5 1.07499e-09 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8905 | 1.8905 | 1.8905 | 0.0 | 85.54 Neigh | 0.026769 | 0.026769 | 0.026769 | 0.0 | 1.21 Comm | 0.060617 | 0.060617 | 0.060617 | 0.0 | 2.74 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.04 Other | | 0.231 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 144394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144394 -23.043259 -23.043259 48.715489 51.28348 -38.254693 133.11768 -23.043259 0 144400 -23.04366 -23.04366 2.1977467 38.593343 -23.22008 -8.7800227 -23.04366 0 144500 -23.043846 -23.043846 -0.12818869 -0.33108627 -1.8123695 1.7588897 -23.043846 0 144600 -23.04385 -23.04385 1.5008241 0.22550781 2.8037556 1.4732088 -23.04385 0 144700 -23.043853 -23.043853 -0.47207882 -1.7462581 0.50235432 -0.1723327 -23.043853 0 144800 -23.043857 -23.043857 -0.17442708 -0.14830286 -0.042569413 -0.33240897 -23.043857 0 144900 -23.043857 -23.043857 0.017201942 -0.080043627 0.017078048 0.11457141 -23.043857 0 145000 -23.043857 -23.043857 0.0034007494 0.002057289 0.010667887 -0.0025229281 -23.043857 0 145100 -23.043857 -23.043857 0.0002834708 0.00028642388 0.0002812189 0.00028276962 -23.043857 0 145195 -23.043857 -23.043857 0.00012888501 0.00011085094 0.00014666844 0.00012913564 -23.043857 0 Loop time of 2.28483 on 1 procs for 801 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0432592973 -23.0438566192 -23.0438566192 Force two-norm initial, final = 0.158544 2.36765e-07 Force max component initial, final = 0.137643 1.51721e-07 Final line search alpha, max atom move = 1 1.51721e-07 Iterations, force evaluations = 801 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9128 | 1.9128 | 1.9128 | 0.0 | 83.72 Neigh | 0.10002 | 0.10002 | 0.10002 | 0.0 | 4.38 Comm | 0.046151 | 0.046151 | 0.046151 | 0.0 | 2.02 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.04 Other | | 0.2246 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 37 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145195 -23.027826 -23.027826 76.352964 42.956263 -27.316057 213.41869 -23.027826 0 145200 -23.02875 -23.02875 -141.9532 -91.396496 -160.09031 -174.3728 -23.02875 0 145300 -23.029271 -23.029271 -1.0332904 -2.3709472 2.758659 -3.4875831 -23.029271 0 145400 -23.029281 -23.029281 -0.24129158 2.0254667 -0.45950572 -2.2898358 -23.029281 0 145500 -23.029282 -23.029282 0.66119845 0.83382841 0.966707 0.18305993 -23.029282 0 145600 -23.029283 -23.029283 -0.19483761 0.35974972 -0.39066813 -0.55359442 -23.029283 0 145700 -23.029283 -23.029283 -0.031217369 -0.04530608 -0.053591489 0.0052454618 -23.029283 0 145800 -23.029283 -23.029283 0.071762419 0.09318341 0.086049953 0.036053894 -23.029283 0 145900 -23.029283 -23.029283 1.496916e-05 9.8531279e-05 -2.821014e-05 -2.5413658e-05 -23.029283 0 146000 -23.029283 -23.029283 -0.00074087883 0.0063679838 -0.0026546341 -0.0059359862 -23.029283 0 146100 -23.029283 -23.029283 -3.4018428e-05 -0.0009273859 4.5597175e-05 0.00077973344 -23.029283 0 146138 -23.029283 -23.029283 -0.0013043022 -0.00085719259 -0.0018006004 -0.0012551135 -23.029283 0 Loop time of 1.96691 on 1 procs for 943 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.027826022 -23.0292829129 -23.0292829129 Force two-norm initial, final = 0.237055 2.49705e-06 Force max component initial, final = 0.220735 1.86328e-06 Final line search alpha, max atom move = 1 1.86328e-06 Iterations, force evaluations = 943 1885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6542 | 1.6542 | 1.6542 | 0.0 | 84.10 Neigh | 0.061864 | 0.061864 | 0.061864 | 0.0 | 3.15 Comm | 0.072727 | 0.072727 | 0.072727 | 0.0 | 3.70 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.01 Modify | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.06 Other | | 0.1767 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 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 : 146138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146138 -23.00953 -23.00953 95.631791 31.208908 -16.975537 272.662 -23.00953 0 146200 -23.011675 -23.011675 -1.1105163 -7.1181929 -1.6423235 5.4289673 -23.011675 0 146300 -23.011751 -23.011751 0.24648338 0.73776862 0.45381714 -0.45213563 -23.011751 0 146400 -23.011751 -23.011751 -0.0044841198 0.79747838 -0.24920931 -0.56172143 -23.011751 0 146500 -23.011752 -23.011752 -0.22166936 -0.52455843 0.023009198 -0.16345884 -23.011752 0 146600 -23.011752 -23.011752 -0.0092106826 -0.010967631 -0.0093596829 -0.0073047342 -23.011752 0 146619 -23.011752 -23.011752 -1.2382974e-05 -2.8284741e-05 1.2082002e-05 -2.0946183e-05 -23.011752 0 Loop time of 1.08762 on 1 procs for 481 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0095304438 -23.0117516446 -23.0117516446 Force two-norm initial, final = 0.297144 2.55251e-07 Force max component initial, final = 0.282128 4.51948e-08 Final line search alpha, max atom move = 0.5 2.25974e-08 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85745 | 0.85745 | 0.85745 | 0.0 | 78.84 Neigh | 0.099423 | 0.099423 | 0.099423 | 0.0 | 9.14 Comm | 0.029044 | 0.029044 | 0.029044 | 0.0 | 2.67 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.05 Other | | 0.101 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 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 : 146619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146619 -22.990771 -22.990771 101.18868 17.125258 -9.4434408 295.88423 -22.990771 0 146700 -22.993301 -22.993301 -2.1749933 -1.7214167 0.83330773 -5.636871 -22.993301 0 146800 -22.993321 -22.993321 1.3282192 1.3590111 1.611484 1.0141623 -22.993321 0 146900 -22.993321 -22.993321 0.36758315 0.52345585 1.0563969 -0.47710324 -22.993321 0 147000 -22.993321 -22.993321 -0.0067094857 -0.31545727 -0.10904763 0.40437644 -22.993321 0 147100 -22.993321 -22.993321 0.0044723833 0.0053966373 0.0033397361 0.0046807766 -22.993321 0 147200 -22.993321 -22.993321 0.00019441802 0.00030993569 0.00013310571 0.00014021267 -22.993321 0 147300 -22.993321 -22.993321 1.5301207e-07 2.8276838e-07 1.0727033e-06 -8.9643549e-07 -22.993321 0 147400 -22.993321 -22.993321 -2.4386289e-09 -6.6196423e-09 1.8061788e-08 -1.8758033e-08 -22.993321 0 147466 -22.993321 -22.993321 1.8481528e-09 1.8603818e-09 -2.7105957e-10 3.9551361e-09 -22.993321 0 Loop time of 2.29234 on 1 procs for 847 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 = -22.9907713568 -22.9933213473 -22.9933213473 Force two-norm initial, final = 0.320578 8.05199e-12 Force max component initial, final = 0.306321 4.0943e-12 Final line search alpha, max atom move = 1 4.0943e-12 Iterations, force evaluations = 847 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8709 | 1.8709 | 1.8709 | 0.0 | 81.62 Neigh | 0.088946 | 0.088946 | 0.088946 | 0.0 | 3.88 Comm | 0.082712 | 0.082712 | 0.082712 | 0.0 | 3.61 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 0.05 Other | | 0.2484 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 147466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147466 -22.972995 -22.972995 98.324972 4.2118533 -4.263665 295.02673 -22.972995 0 147500 -22.975334 -22.975334 2.1918645 1.1023911 -10.804863 16.278065 -22.975334 0 147600 -22.975478 -22.975478 0.067412811 -0.40235036 -6.4775574 7.0821462 -22.975478 0 147700 -22.975483 -22.975483 0.0036607498 0.03106975 -0.029228835 0.0091413344 -22.975483 0 147800 -22.975483 -22.975483 -0.02523837 -0.023667595 0.042193684 -0.0942412 -22.975483 0 147900 -22.975483 -22.975483 -0.0062532927 -0.010147041 -0.029834986 0.021222148 -22.975483 0 148000 -22.975483 -22.975483 0.0010813426 -0.0020361529 0.00022387268 0.0050563079 -22.975483 0 148100 -22.975483 -22.975483 0.00016770278 0.00020157469 -0.00011404099 0.00041557463 -22.975483 0 148185 -22.975483 -22.975483 -1.0767196e-08 -4.7601972e-08 3.2754193e-08 -1.745381e-08 -22.975483 0 Loop time of 2.216 on 1 procs for 719 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.972995223 -22.9754825792 -22.9754825792 Force two-norm initial, final = 0.318886 3.80377e-09 Force max component initial, final = 0.305615 7.92913e-10 Final line search alpha, max atom move = 0.5 3.96457e-10 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8044 | 1.8044 | 1.8044 | 0.0 | 81.43 Neigh | 0.070266 | 0.070266 | 0.070266 | 0.0 | 3.17 Comm | 0.077247 | 0.077247 | 0.077247 | 0.0 | 3.49 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.05 Other | | 0.2628 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 47 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 : 148185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148185 -22.956918 -22.956918 91.847489 -2.3225194 -1.1657427 279.03073 -22.956918 0 148200 -22.958793 -22.958793 5.0503301 -0.0049843124 -9.9531805 25.109155 -22.958793 0 148300 -22.959096 -22.959096 0.2177396 1.3519348 -0.47711612 -0.22159985 -22.959096 0 148400 -22.959101 -22.959101 -1.6107672 -1.1484576 -1.5320357 -2.1518085 -22.959101 0 148500 -22.959103 -22.959103 0.68641602 -0.19344077 1.994492 0.25819687 -22.959103 0 148600 -22.959104 -22.959104 0.1763471 -0.017247378 -0.04054667 0.58683536 -22.959104 0 148700 -22.959104 -22.959104 -0.028224044 -0.0071926781 -0.03904464 -0.038434815 -22.959104 0 148800 -22.959104 -22.959104 -0.0019070581 0.0049135939 -0.0032337425 -0.0074010258 -22.959104 0 148900 -22.959104 -22.959104 -0.00035868563 -0.0004088356 -0.00036450208 -0.00030271921 -22.959104 0 149000 -22.959104 -22.959104 -0.00054499881 -0.00025491065 -0.00058147861 -0.00079860716 -22.959104 0 149100 -22.959104 -22.959104 -0.00030545039 -0.0011763702 0.00052936527 -0.00026934624 -22.959104 0 149200 -22.959104 -22.959104 -7.7805281e-05 -9.6834438e-05 -7.7125994e-05 -5.9455411e-05 -22.959104 0 149203 -22.959104 -22.959104 9.7290789e-05 0.00026467298 7.8153997e-05 -5.0954608e-05 -22.959104 0 Loop time of 3.72714 on 1 procs for 1018 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 = -22.9569177523 -22.9591037991 -22.9591037991 Force two-norm initial, final = 0.301263 3.34419e-07 Force max component initial, final = 0.28922 2.74527e-07 Final line search alpha, max atom move = 1 2.74527e-07 Iterations, force evaluations = 1018 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1037 | 3.1037 | 3.1037 | 0.0 | 83.27 Neigh | 0.1019 | 0.1019 | 0.1019 | 0.0 | 2.73 Comm | 0.11621 | 0.11621 | 0.11621 | 0.0 | 3.12 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.01 Modify | 0.0014958 | 0.0014958 | 0.0014958 | 0.0 | 0.04 Other | | 0.4034 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 37 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 : 149203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149203 -22.942792 -22.942792 81.952924 -7.5757349 0.18351436 253.25099 -22.942792 0 149300 -22.944578 -22.944578 -1.1826956 -1.5934694 -1.9344088 -0.020208524 -22.944578 0 149400 -22.944583 -22.944583 0.22922971 -0.47107394 -0.42404657 1.5828096 -22.944583 0 149500 -22.944583 -22.944583 0.020050051 0.026475635 0.019522394 0.014152123 -22.944583 0 149600 -22.944583 -22.944583 -0.0028209581 -0.0019297226 -0.0010774849 -0.0054556668 -22.944583 0 149700 -22.944583 -22.944583 0.00044823902 9.649075e-05 0.00010875049 0.0011394758 -22.944583 0 149800 -22.944583 -22.944583 -0.00045730678 0.00033697704 0.00013779975 -0.0018466971 -22.944583 0 149900 -22.944583 -22.944583 9.4573034e-05 -0.00030072925 -0.00071372923 0.0012981776 -22.944583 0 149978 -22.944583 -22.944583 1.7501533e-09 -2.1948276e-09 4.092931e-10 7.0359943e-09 -22.944583 0 Loop time of 2.86012 on 1 procs for 775 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9427919776 -22.9445828402 -22.9445828402 Force two-norm initial, final = 0.273285 5.32358e-10 Force max component initial, final = 0.262653 9.92707e-11 Final line search alpha, max atom move = 0.5 4.96354e-11 Iterations, force evaluations = 775 1549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.322 | 2.322 | 2.322 | 0.0 | 81.19 Neigh | 0.065047 | 0.065047 | 0.065047 | 0.0 | 2.27 Comm | 0.12025 | 0.12025 | 0.12025 | 0.0 | 4.20 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 0.04 Other | | 0.3515 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59662 ave 59662 max 59662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59662 Ave neighs/atom = 514.328 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 : 149978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149978 -22.930706 -22.930706 71.088362 -9.5866074 1.3268656 221.52483 -22.930706 0 150000 -22.931947 -22.931947 0.23812687 -3.0898319 -0.15445197 3.9586645 -22.931947 0 150100 -22.932078 -22.932078 0.021667899 0.33914208 1.0323604 -1.3064988 -22.932078 0 150200 -22.932079 -22.932079 0.28736872 -0.040469493 0.67346455 0.2291111 -22.932079 0 150300 -22.932079 -22.932079 0.054182336 0.21521889 0.22997609 -0.28264797 -22.932079 0 150400 -22.93208 -22.93208 -0.1084935 -0.10025372 -0.11078927 -0.11443752 -22.93208 0 150500 -22.93208 -22.93208 0.0065910131 0.015922643 -0.0028681609 0.0067185573 -22.93208 0 150600 -22.93208 -22.93208 0.0010186369 0.0064585869 -0.0030876039 -0.0003150723 -22.93208 0 150700 -22.93208 -22.93208 -7.1586945e-05 -0.00020519588 -0.00032244746 0.00031288251 -22.93208 0 150800 -22.93208 -22.93208 -1.5833458e-06 -1.3554398e-07 -4.5093526e-06 -1.0514077e-07 -22.93208 0 150900 -22.93208 -22.93208 3.3389647e-09 1.3924949e-08 -1.1946656e-08 8.0386014e-09 -22.93208 0 150988 -22.93208 -22.93208 -1.4603635e-10 -1.055903e-09 4.3029491e-11 5.7476442e-10 -22.93208 0 Loop time of 2.97688 on 1 procs for 1010 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 = -22.9307061499 -22.9320795901 -22.9320795901 Force two-norm initial, final = 0.239054 1.37804e-12 Force max component initial, final = 0.229875 1.09631e-12 Final line search alpha, max atom move = 1 1.09631e-12 Iterations, force evaluations = 1010 2017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4934 | 2.4934 | 2.4934 | 0.0 | 83.76 Neigh | 0.11489 | 0.11489 | 0.11489 | 0.0 | 3.86 Comm | 0.11937 | 0.11937 | 0.11937 | 0.0 | 4.01 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.01 Modify | 0.0013101 | 0.0013101 | 0.0013101 | 0.0 | 0.04 Other | | 0.2476 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59591 ave 59591 max 59591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59591 Ave neighs/atom = 513.716 Neighbor list builds = 39 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150988 -22.920565 -22.920565 58.550926 -12.264044 0.85673272 187.06009 -22.920565 0 151000 -22.921367 -22.921367 1.3531068 -0.099795553 5.4133835 -1.2542675 -22.921367 0 151100 -22.921557 -22.921557 -0.55150359 -1.3528874 0.32610298 -0.6277263 -22.921557 0 151200 -22.92156 -22.92156 -0.09465979 -0.019472311 0.019208124 -0.28371518 -22.92156 0 151300 -22.92156 -22.92156 -0.0012987758 -0.0017798012 -0.0024616606 0.00034513437 -22.92156 0 151343 -22.92156 -22.92156 -1.881493e-07 8.7568638e-06 -4.214562e-06 -5.1067496e-06 -22.92156 0 Loop time of 0.716258 on 1 procs for 355 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9205652474 -22.9215601489 -22.9215601489 Force two-norm initial, final = 0.202079 1.50561e-07 Force max component initial, final = 0.194207 2.87801e-08 Final line search alpha, max atom move = 0.5 1.439e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5978 | 0.5978 | 0.5978 | 0.0 | 83.46 Neigh | 0.039132 | 0.039132 | 0.039132 | 0.0 | 5.46 Comm | 0.021785 | 0.021785 | 0.021785 | 0.0 | 3.04 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.06 Other | | 0.057 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 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 : 151343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151343 -22.91228 -22.91228 47.784296 -11.623402 1.0910926 153.8852 -22.91228 0 151400 -22.912948 -22.912948 -3.1559616 2.7334816 -3.7126367 -8.4887296 -22.912948 0 151500 -22.91296 -22.91296 0.6146913 0.49849473 1.0083562 0.33722297 -22.91296 0 151600 -22.912961 -22.912961 -0.36997559 -0.086006364 -0.52224742 -0.50167298 -22.912961 0 151700 -22.912961 -22.912961 -0.022407059 -0.11525823 0.11686805 -0.068830994 -22.912961 0 151800 -22.912961 -22.912961 -0.0093233491 -0.0097067664 -0.0092954291 -0.0089678519 -22.912961 0 151900 -22.912961 -22.912961 -2.1029744e-06 -1.4496958e-05 -1.3291134e-06 9.5171476e-06 -22.912961 0 152000 -22.912961 -22.912961 1.0335685e-06 2.7744742e-06 -9.0355838e-07 1.2297895e-06 -22.912961 0 152100 -22.912961 -22.912961 1.2923423e-09 8.7761016e-09 2.5285098e-09 -7.4275844e-09 -22.912961 0 152146 -22.912961 -22.912961 8.2398434e-10 1.1565029e-09 6.487982e-10 6.6665188e-10 -22.912961 0 Loop time of 1.49589 on 1 procs for 803 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 = -22.9122804805 -22.9129608912 -22.9129608912 Force two-norm initial, final = 0.166301 2.17549e-12 Force max component initial, final = 0.159833 1.20167e-12 Final line search alpha, max atom move = 1 1.20167e-12 Iterations, force evaluations = 803 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.274 | 1.274 | 1.274 | 0.0 | 85.16 Neigh | 0.03323 | 0.03323 | 0.03323 | 0.0 | 2.22 Comm | 0.052932 | 0.052932 | 0.052932 | 0.0 | 3.54 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.06 Other | | 0.1346 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 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 : 152146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152146 -22.905753 -22.905753 37.543543 -10.34129 1.2873413 121.68458 -22.905753 0 152200 -22.906168 -22.906168 -5.6192898 -23.423049 4.5793938 1.9857856 -22.906168 0 152300 -22.906183 -22.906183 0.041375444 0.08472537 0.025620439 0.013780522 -22.906183 0 152400 -22.906183 -22.906183 0.017244689 -0.012676094 0.014328149 0.050082013 -22.906183 0 152437 -22.906183 -22.906183 -0.0087718637 -0.014364032 -0.012610929 0.00065937017 -22.906183 0 Loop time of 0.520995 on 1 procs for 291 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 = -22.9057525539 -22.9061829967 -22.9061829967 Force two-norm initial, final = 0.131556 2.50094e-05 Force max component initial, final = 0.126433 1.49292e-05 Final line search alpha, max atom move = 1 1.49292e-05 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42073 | 0.42073 | 0.42073 | 0.0 | 80.76 Neigh | 0.021526 | 0.021526 | 0.021526 | 0.0 | 4.13 Comm | 0.019154 | 0.019154 | 0.019154 | 0.0 | 3.68 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.01 Modify | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.07 Other | | 0.05916 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59484 ave 59484 max 59484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59484 Ave neighs/atom = 512.793 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 : 152437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152437 -22.900903 -22.900903 27.633329 -7.9301434 1.0380889 89.79204 -22.900903 0 152500 -22.901137 -22.901137 -6.0539882 -2.8030565 -5.9321175 -9.4267905 -22.901137 0 152600 -22.901144 -22.901144 -0.047569583 -0.054494085 0.059218573 -0.14743324 -22.901144 0 152700 -22.901144 -22.901144 0.0010403803 0.0028799842 -0.0027065388 0.0029476954 -22.901144 0 152800 -22.901144 -22.901144 -0.0023517449 0.001854523 -0.0061116052 -0.0027981525 -22.901144 0 152900 -22.901144 -22.901144 -3.2584914e-05 -3.6482521e-05 -4.0020117e-05 -2.1252105e-05 -22.901144 0 153000 -22.901144 -22.901144 -8.8936735e-07 1.518846e-06 -1.1422578e-06 -3.0446903e-06 -22.901144 0 153100 -22.901144 -22.901144 1.9903585e-07 4.029498e-07 4.4026065e-07 -2.461029e-07 -22.901144 0 153200 -22.901144 -22.901144 -1.5754269e-08 -3.5577566e-10 -3.6202635e-08 -1.0704395e-08 -22.901144 0 153300 -22.901144 -22.901144 1.3256003e-09 1.9697428e-09 7.2090769e-10 1.2861506e-09 -22.901144 0 153362 -22.901144 -22.901144 -1.0715427e-09 -1.4673477e-11 -1.0210087e-09 -2.1789459e-09 -22.901144 0 Loop time of 3.10374 on 1 procs for 925 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 = -22.90090313 -22.9011437728 -22.9011437728 Force two-norm initial, final = 0.0971276 2.7536e-12 Force max component initial, final = 0.0933225 2.26463e-12 Final line search alpha, max atom move = 1 2.26463e-12 Iterations, force evaluations = 925 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6688 | 2.6688 | 2.6688 | 0.0 | 85.99 Neigh | 0.036195 | 0.036195 | 0.036195 | 0.0 | 1.17 Comm | 0.10698 | 0.10698 | 0.10698 | 0.0 | 3.45 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.01 Modify | 0.0012364 | 0.0012364 | 0.0012364 | 0.0 | 0.04 Other | | 0.2903 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59548 ave 59548 max 59548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59548 Ave neighs/atom = 513.345 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 : 153362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153362 -22.897664 -22.897664 18.049568 -6.2059976 0.30177536 60.052927 -22.897664 0 153400 -22.897767 -22.897767 5.4865022 6.1348281 10.254788 0.069890602 -22.897767 0 153500 -22.897772 -22.897772 0.13102728 0.24299892 0.44472029 -0.29463738 -22.897772 0 153600 -22.897772 -22.897772 -0.018637771 -0.045980293 -0.17668568 0.16675266 -22.897772 0 153700 -22.897772 -22.897772 -0.011025008 -0.16607266 0.11508439 0.017913247 -22.897772 0 153800 -22.897772 -22.897772 0.029573838 0.04007773 0.050646234 -0.0020024482 -22.897772 0 153900 -22.897772 -22.897772 2.2779287e-05 -7.8258592e-05 0.00014878612 -2.1896704e-06 -22.897772 0 154000 -22.897772 -22.897772 1.2165689e-07 -3.4674799e-08 1.8677939e-07 2.1286607e-07 -22.897772 0 154100 -22.897772 -22.897772 -8.3797278e-09 1.9884633e-09 6.3472546e-08 -9.0600192e-08 -22.897772 0 154160 -22.897772 -22.897772 -9.6639596e-10 -6.7674508e-10 -3.3984653e-10 -1.8825963e-09 -22.897772 0 Loop time of 2.71486 on 1 procs for 798 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.8976636353 -22.8977719357 -22.8977719357 Force two-norm initial, final = 0.0650119 4.5503e-12 Force max component initial, final = 0.0624279 1.95705e-12 Final line search alpha, max atom move = 1 1.95705e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2388 | 2.2388 | 2.2388 | 0.0 | 82.47 Neigh | 0.029605 | 0.029605 | 0.029605 | 0.0 | 1.09 Comm | 0.11452 | 0.11452 | 0.11452 | 0.0 | 4.22 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0011604 | 0.0011604 | 0.0011604 | 0.0 | 0.04 Other | | 0.3305 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59524 ave 59524 max 59524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59524 Ave neighs/atom = 513.138 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 : 154160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154160 -22.895983 -22.895983 9.4217735 -2.2805237 -0.12181253 30.667657 -22.895983 0 154200 -22.896011 -22.896011 1.8283302 2.1746589 3.6318261 -0.32149443 -22.896011 0 154300 -22.896012 -22.896012 0.016903726 -0.011980933 0.028080337 0.034611774 -22.896012 0 154400 -22.896012 -22.896012 -0.025281498 -0.024487132 -0.045997899 -0.0053594619 -22.896012 0 154500 -22.896012 -22.896012 0.0057390732 -0.004089075 0.024383471 -0.0030771767 -22.896012 0 154600 -22.896012 -22.896012 -0.00016840304 1.4801011e-05 0.0005595747 -0.0010795848 -22.896012 0 154700 -22.896012 -22.896012 6.9114951e-05 0.00010756463 0.0007105131 -0.00061073287 -22.896012 0 154800 -22.896012 -22.896012 8.9201148e-05 9.2167156e-05 0.00027375517 -9.8318877e-05 -22.896012 0 154866 -22.896012 -22.896012 -6.1387317e-09 -4.178758e-07 1.7440526e-07 2.2505435e-07 -22.896012 0 Loop time of 2.50026 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.8959826722 -22.8960120077 -22.8960120077 Force two-norm initial, final = 0.0331498 1.41708e-08 Force max component initial, final = 0.0318851 2.73359e-09 Final line search alpha, max atom move = 0.5 1.3668e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0603 | 2.0603 | 2.0603 | 0.0 | 82.40 Neigh | 0.025425 | 0.025425 | 0.025425 | 0.0 | 1.02 Comm | 0.081499 | 0.081499 | 0.081499 | 0.0 | 3.26 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.04 Other | | 0.3318 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59544 ave 59544 max 59544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59544 Ave neighs/atom = 513.31 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 : 154866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154866 -22.895845 -22.895845 1.4595378 0.75396371 0.31038501 3.3142648 -22.895845 0 154900 -22.895846 -22.895846 0.017845231 0.03791014 -0.017257332 0.032882884 -22.895846 0 155000 -22.895846 -22.895846 3.237122e-05 0.0009045181 0.0029128868 -0.0037202912 -22.895846 0 155100 -22.895846 -22.895846 -5.6939543e-05 0.00016278778 -0.00010162996 -0.00023197644 -22.895846 0 155200 -22.895846 -22.895846 -3.479896e-05 -8.157811e-05 6.7325554e-05 -9.0144324e-05 -22.895846 0 155221 -22.895846 -22.895846 -1.5133098e-07 3.2899765e-05 -4.7485823e-05 1.4132065e-05 -22.895846 0 Loop time of 1.08962 on 1 procs for 355 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.895845477 -22.8958457974 -22.8958457974 Force two-norm initial, final = 0.00365652 2.07285e-07 Force max component initial, final = 0.00344611 5.75907e-08 Final line search alpha, max atom move = 0.5 2.87953e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96505 | 0.96505 | 0.96505 | 0.0 | 88.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031563 | 0.031563 | 0.031563 | 0.0 | 2.90 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.05 Other | | 0.09242 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59542 ave 59542 max 59542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59542 Ave neighs/atom = 513.293 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 : 155221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155221 -22.897246 -22.897246 -7.1553429 1.9623642 0.19392206 -23.622315 -22.897246 0 155300 -22.897263 -22.897263 -0.97500944 -1.2962876 -0.45783865 -1.1709021 -22.897263 0 155400 -22.897264 -22.897264 -0.16085254 0.056085538 0.11395048 -0.65259366 -22.897264 0 155500 -22.897264 -22.897264 -0.083000701 0.010468716 -0.2083933 -0.051077522 -22.897264 0 155600 -22.897264 -22.897264 -0.002109093 -0.023278872 0.01781362 -0.0008620269 -22.897264 0 155700 -22.897264 -22.897264 -4.8699781e-05 4.0786788e-05 -0.00011491623 -7.1969905e-05 -22.897264 0 155800 -22.897264 -22.897264 -3.809039e-06 6.9522133e-06 -9.4579351e-06 -8.9213951e-06 -22.897264 0 155900 -22.897264 -22.897264 -7.8099421e-08 -6.5286186e-08 -5.5801293e-08 -1.1321079e-07 -22.897264 0 155928 -22.897264 -22.897264 2.5936877e-09 4.4276905e-09 -5.2484127e-10 3.8782138e-09 -22.897264 0 Loop time of 2.107 on 1 procs for 707 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.897245954 -22.8972642846 -22.8972642846 Force two-norm initial, final = 0.0255705 8.44716e-12 Force max component initial, final = 0.0245623 4.60358e-12 Final line search alpha, max atom move = 0.5 2.30179e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8739 | 1.8739 | 1.8739 | 0.0 | 88.94 Neigh | 0.0039051 | 0.0039051 | 0.0039051 | 0.0 | 0.19 Comm | 0.078039 | 0.078039 | 0.078039 | 0.0 | 3.70 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.04 Other | | 0.1501 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59518 ave 59518 max 59518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59518 Ave neighs/atom = 513.086 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 : 155928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155928 -22.900196 -22.900196 -15.60231 4.9495212 -0.63134958 -51.125102 -22.900196 0 156000 -22.900279 -22.900279 -1.8325014 -1.9353413 -1.9374592 -1.6247036 -22.900279 0 156100 -22.90028 -22.90028 0.010942205 0.046655751 -0.060786008 0.046956874 -22.90028 0 156200 -22.90028 -22.90028 0.0019308296 -0.0074412029 0.0061372434 0.0070964482 -22.90028 0 156300 -22.90028 -22.90028 -0.00018227139 -0.0033360794 0.0034795098 -0.0006902446 -22.90028 0 156344 -22.90028 -22.90028 -0.0037527011 -0.0021966615 -0.0053994563 -0.0036619854 -22.90028 0 Loop time of 1.21727 on 1 procs for 416 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 = -22.9001959354 -22.9002799499 -22.9002799499 Force two-norm initial, final = 0.0552991 7.17775e-06 Force max component initial, final = 0.0531562 5.6133e-06 Final line search alpha, max atom move = 1 5.6133e-06 Iterations, force evaluations = 416 831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0439 | 1.0439 | 1.0439 | 0.0 | 85.76 Neigh | 0.010668 | 0.010668 | 0.010668 | 0.0 | 0.88 Comm | 0.050189 | 0.050189 | 0.050189 | 0.0 | 4.12 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.04 Other | | 0.1119 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59550 ave 59550 max 59550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59550 Ave neighs/atom = 513.362 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 : 156344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156344 -22.904741 -22.904741 -24.165065 5.9733038 -0.97479776 -77.4937 -22.904741 0 156400 -22.904932 -22.904932 -0.75284362 0.15005493 -1.7576909 -0.65089488 -22.904932 0 156500 -22.904938 -22.904938 -0.021507229 -0.0063167894 0.0058875884 -0.064092487 -22.904938 0 156600 -22.904939 -22.904939 0.020702968 0.022958744 0.025567537 0.013582621 -22.904939 0 156700 -22.904939 -22.904939 -6.4054437e-06 -1.6563703e-05 3.537025e-06 -6.1896531e-06 -22.904939 0 156706 -22.904939 -22.904939 4.4191747e-06 -5.7974509e-08 3.0652024e-06 1.0250296e-05 -22.904939 0 Loop time of 1.07257 on 1 procs for 362 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9047412321 -22.9049385167 -22.9049385167 Force two-norm initial, final = 0.0836962 1.56612e-07 Force max component initial, final = 0.0805617 3.01846e-08 Final line search alpha, max atom move = 0.5 1.50923e-08 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88805 | 0.88805 | 0.88805 | 0.0 | 82.80 Neigh | 0.018806 | 0.018806 | 0.018806 | 0.0 | 1.75 Comm | 0.068393 | 0.068393 | 0.068393 | 0.0 | 6.38 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.04 Other | | 0.09678 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59494 ave 59494 max 59494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59494 Ave neighs/atom = 512.879 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156706 -22.910961 -22.910961 -31.307036 9.0402343 -0.61798882 -102.34335 -22.910961 0 156800 -22.911316 -22.911316 0.23110238 -0.89909092 3.8228469 -2.2304488 -22.911316 0 156900 -22.911316 -22.911316 0.043513954 0.049733424 0.031319206 0.049489233 -22.911316 0 157000 -22.911316 -22.911316 -0.028466141 -0.031775861 -0.013203467 -0.040419096 -22.911316 0 157100 -22.911316 -22.911316 0.00084178671 0.0011599237 0.00055581966 0.00080961677 -22.911316 0 157167 -22.911316 -22.911316 0.00023935799 0.00063821637 -4.835623e-05 0.00012821384 -22.911316 0 Loop time of 1.42355 on 1 procs for 461 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 = -22.910960904 -22.9113159786 -22.9113159786 Force two-norm initial, final = 0.110704 7.14171e-07 Force max component initial, final = 0.106373 6.63149e-07 Final line search alpha, max atom move = 1 6.63149e-07 Iterations, force evaluations = 461 921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2206 | 1.2206 | 1.2206 | 0.0 | 85.74 Neigh | 0.050908 | 0.050908 | 0.050908 | 0.0 | 3.58 Comm | 0.074836 | 0.074836 | 0.074836 | 0.0 | 5.26 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.04 Other | | 0.07656 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59478 ave 59478 max 59478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59478 Ave neighs/atom = 512.741 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 : 157167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157167 -22.918932 -22.918932 -40.265585 9.1342713 -1.5060254 -128.425 -22.918932 0 157200 -22.919453 -22.919453 -4.5492438 2.6828325 -14.776493 -1.5540705 -22.919453 0 157300 -22.919497 -22.919497 0.038646126 -0.03975589 1.7141509 -1.5584566 -22.919497 0 157400 -22.919499 -22.919499 -0.10165675 0.32384221 -0.48759369 -0.14121876 -22.919499 0 157500 -22.919499 -22.919499 0.006601511 0.0096154899 -0.092386905 0.10257595 -22.919499 0 157564 -22.919499 -22.919499 -0.001100846 -0.0051251323 -0.002972514 0.0047951084 -22.919499 0 Loop time of 1.22469 on 1 procs for 397 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 = -22.9189318096 -22.9194989418 -22.9194989418 Force two-norm initial, final = 0.138721 8.22833e-06 Force max component initial, final = 0.133445 5.32348e-06 Final line search alpha, max atom move = 1 5.32348e-06 Iterations, force evaluations = 397 793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0326 | 1.0326 | 1.0326 | 0.0 | 84.31 Neigh | 0.038468 | 0.038468 | 0.038468 | 0.0 | 3.14 Comm | 0.034357 | 0.034357 | 0.034357 | 0.0 | 2.81 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.04 Other | | 0.1187 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59494 ave 59494 max 59494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59494 Ave neighs/atom = 512.879 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 : 157564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157564 -22.928744 -22.928744 -48.697557 9.2226696 -1.4569836 -153.85836 -22.928744 0 157600 -22.929511 -22.929511 3.70358 10.035053 4.1081988 -3.0325116 -22.929511 0 157700 -22.929573 -22.929573 0.0076246997 -0.021504417 0.048510814 -0.0041322983 -22.929573 0 157800 -22.929573 -22.929573 0.00054628847 -0.0024681596 0.0064385396 -0.0023315146 -22.929573 0 157900 -22.929573 -22.929573 -0.00066836841 -0.0031622182 2.5601983e-05 0.001131511 -22.929573 0 158000 -22.929573 -22.929573 -0.00027034696 -0.00037418725 -0.00023371854 -0.00020313509 -22.929573 0 158100 -22.929573 -22.929573 -1.6266738e-06 -2.7251496e-06 -1.0809374e-05 8.6545024e-06 -22.929573 0 158200 -22.929573 -22.929573 1.3092159e-07 -5.1428006e-08 -2.8394654e-07 7.2813932e-07 -22.929573 0 158258 -22.929573 -22.929573 5.3367819e-08 8.003325e-08 6.7137508e-08 1.2932698e-08 -22.929573 0 Loop time of 2.06646 on 1 procs for 694 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 = -22.9287443813 -22.9295731484 -22.9295731484 Force two-norm initial, final = 0.166079 1.1447e-10 Force max component initial, final = 0.159818 8.30953e-11 Final line search alpha, max atom move = 1 8.30953e-11 Iterations, force evaluations = 694 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6773 | 1.6773 | 1.6773 | 0.0 | 81.17 Neigh | 0.048127 | 0.048127 | 0.048127 | 0.0 | 2.33 Comm | 0.15397 | 0.15397 | 0.15397 | 0.0 | 7.45 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.04 Other | | 0.1861 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59518 ave 59518 max 59518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59518 Ave neighs/atom = 513.086 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 : 158258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158258 -22.940486 -22.940486 -56.895044 8.4837613 -1.2964101 -177.87248 -22.940486 0 158300 -22.941564 -22.941564 2.7469169 2.4779875 2.3286946 3.4340685 -22.941564 0 158400 -22.941619 -22.941619 0.1830409 -0.25745144 0.33714922 0.46942492 -22.941619 0 158500 -22.941619 -22.941619 0.058688164 -0.011131779 0.018104802 0.16909147 -22.941619 0 158600 -22.941619 -22.941619 0.00092327086 0.0050450421 -0.0031361908 0.00086096132 -22.941619 0 158700 -22.941619 -22.941619 -0.0011802524 -0.0018587546 -0.0013126683 -0.00036933435 -22.941619 0 158800 -22.941619 -22.941619 -0.0011186105 -0.00044237407 -0.0023678484 -0.00054560894 -22.941619 0 158900 -22.941619 -22.941619 -0.0013301622 -0.00016009205 0.00010705782 -0.0039374523 -22.941619 0 158964 -22.941619 -22.941619 7.1303616e-08 6.5352858e-06 1.4158183e-07 -6.4629567e-06 -22.941619 0 Loop time of 1.83349 on 1 procs for 706 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9404860419 -22.9416188371 -22.9416188371 Force two-norm initial, final = 0.19194 1.61714e-07 Force max component initial, final = 0.184686 3.45741e-08 Final line search alpha, max atom move = 0.5 1.7287e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4915 | 1.4915 | 1.4915 | 0.0 | 81.35 Neigh | 0.10326 | 0.10326 | 0.10326 | 0.0 | 5.63 Comm | 0.066248 | 0.066248 | 0.066248 | 0.0 | 3.61 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.05 Other | | 0.1713 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 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 : 158964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158964 -22.954193 -22.954193 -64.609666 6.6078614 -0.42448559 -200.01237 -22.954193 0 159000 -22.955537 -22.955537 -10.175585 -0.91210132 -31.855546 2.2408916 -22.955537 0 159100 -22.955664 -22.955664 2.6711512 6.0656067 -0.28326934 2.2311164 -22.955664 0 159200 -22.955666 -22.955666 0.15771668 -0.14948588 0.1324016 0.49023431 -22.955666 0 159300 -22.955666 -22.955666 0.047843355 -0.14281264 0.33070113 -0.044358429 -22.955666 0 159400 -22.955666 -22.955666 -0.0065379767 -0.0081254301 -0.0043168976 -0.0071716024 -22.955666 0 159500 -22.955666 -22.955666 -4.7871488e-05 -3.0908695e-05 -5.6473909e-05 -5.6231861e-05 -22.955666 0 159600 -22.955666 -22.955666 -2.636713e-07 -2.118346e-07 -2.044959e-07 -3.746834e-07 -22.955666 0 159670 -22.955666 -22.955666 2.3043625e-08 3.0309264e-08 2.8197141e-08 1.0624471e-08 -22.955666 0 Loop time of 1.78902 on 1 procs for 706 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 = -22.9541933102 -22.9556658603 -22.9556658603 Force two-norm initial, final = 0.215795 4.77524e-11 Force max component initial, final = 0.207575 3.14361e-11 Final line search alpha, max atom move = 1 3.14361e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4475 | 1.4475 | 1.4475 | 0.0 | 80.91 Neigh | 0.10517 | 0.10517 | 0.10517 | 0.0 | 5.88 Comm | 0.072942 | 0.072942 | 0.072942 | 0.0 | 4.08 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.017923 | 0.017923 | 0.017923 | 0.0 | 1.00 Other | | 0.1453 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 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 : 159670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159670 -22.969828 -22.969828 -71.977294 2.7676 0.35151914 -219.051 -22.969828 0 159700 -22.971471 -22.971471 -9.9380867 28.873418 -30.490766 -28.196912 -22.971471 0 159800 -22.971623 -22.971623 -2.5581402 0.14781008 -3.9373203 -3.8849103 -22.971623 0 159900 -22.971629 -22.971629 -0.094596609 0.12746246 -0.67139146 0.26013917 -22.971629 0 160000 -22.97163 -22.97163 -0.12903261 -0.29333744 -0.34395596 0.25019557 -22.97163 0 160100 -22.97163 -22.97163 0.0012847484 -0.0077340754 -0.00061258892 0.012200909 -22.97163 0 160200 -22.97163 -22.97163 0.0091355853 -0.00043012414 0.030681747 -0.0028448667 -22.97163 0 160300 -22.97163 -22.97163 -0.0049653604 -0.0072060527 -0.0083820192 0.0006919907 -22.97163 0 160400 -22.97163 -22.97163 0.00041094415 0.00067398806 0.00063218405 -7.333967e-05 -22.97163 0 160500 -22.97163 -22.97163 1.9616053e-05 2.9201644e-05 4.0139497e-05 -1.0492981e-05 -22.97163 0 160600 -22.97163 -22.97163 2.5012549e-06 -2.4867912e-06 7.6237088e-06 2.366847e-06 -22.97163 0 160700 -22.97163 -22.97163 1.3183917e-06 -4.1913135e-07 4.4081566e-07 3.9334909e-06 -22.97163 0 160800 -22.97163 -22.97163 -3.5719345e-07 -6.7123783e-07 -1.9997251e-07 -2.0037001e-07 -22.97163 0 160900 -22.97163 -22.97163 -2.3739445e-08 1.8258609e-08 -5.040355e-08 -3.9073395e-08 -22.97163 0 161000 -22.97163 -22.97163 1.6616099e-07 2.5135813e-07 8.8911263e-08 1.5821357e-07 -22.97163 0 161056 -22.97163 -22.97163 6.5498419e-08 4.7643974e-08 1.1593286e-07 3.2918421e-08 -22.97163 0 Loop time of 3.67836 on 1 procs for 1386 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 = -22.9698282816 -22.9716299232 -22.9716299232 Force two-norm initial, final = 0.236346 1.40048e-10 Force max component initial, final = 0.227212 1.2019e-10 Final line search alpha, max atom move = 1 1.2019e-10 Iterations, force evaluations = 1386 2769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0516 | 3.0516 | 3.0516 | 0.0 | 82.96 Neigh | 0.052441 | 0.052441 | 0.052441 | 0.0 | 1.43 Comm | 0.17809 | 0.17809 | 0.17809 | 0.0 | 4.84 Output | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.01 Modify | 0.0016155 | 0.0016155 | 0.0016155 | 0.0 | 0.04 Other | | 0.3942 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 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 : 161056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161056 -22.987077 -22.987077 -78.012367 -3.0270734 1.7780704 -232.7881 -22.987077 0 161100 -22.989047 -22.989047 3.3328581 2.7882429 3.9072407 3.3030906 -22.989047 0 161200 -22.989158 -22.989158 -0.24494231 -0.26955905 0.049993279 -0.51526118 -22.989158 0 161300 -22.989159 -22.989159 -0.035791049 0.057026528 0.46739381 -0.63179349 -22.989159 0 161400 -22.989159 -22.989159 -0.0054913613 -0.038898459 -0.016741649 0.039166024 -22.989159 0 161500 -22.989159 -22.989159 -0.00019569441 1.5504308e-05 -0.00035537295 -0.00024721459 -22.989159 0 161600 -22.989159 -22.989159 -5.4243704e-05 -0.00020308272 4.6987514e-06 3.5652857e-05 -22.989159 0 161669 -22.989159 -22.989159 6.9344896e-06 -3.5024035e-06 -1.4150345e-05 3.8456218e-05 -22.989159 0 Loop time of 1.91133 on 1 procs for 613 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 = -22.9870770348 -22.9891590121 -22.9891590121 Force two-norm initial, final = 0.251271 6.37023e-08 Force max component initial, final = 0.241321 3.9868e-08 Final line search alpha, max atom move = 1 3.9868e-08 Iterations, force evaluations = 613 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5659 | 1.5659 | 1.5659 | 0.0 | 81.93 Neigh | 0.13465 | 0.13465 | 0.13465 | 0.0 | 7.04 Comm | 0.0595 | 0.0595 | 0.0595 | 0.0 | 3.11 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.04 Other | | 0.1504 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 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 : 161669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161669 -23.005328 -23.005328 -79.833717 -11.244071 6.588729 -234.84581 -23.005328 0 161700 -23.007311 -23.007311 -4.5531916 -5.6418449 -31.655448 23.637718 -23.007311 0 161800 -23.007497 -23.007497 -10.439795 -2.986538 -13.829631 -14.503215 -23.007497 0 161900 -23.007502 -23.007502 0.18698307 0.70216937 0.040679498 -0.18189967 -23.007502 0 162000 -23.007503 -23.007503 0.036240471 -0.064450485 0.30380059 -0.13062869 -23.007503 0 162100 -23.007503 -23.007503 -0.0046651139 -0.0052257855 0.02151535 -0.030284906 -23.007503 0 162200 -23.007503 -23.007503 -0.000168763 -0.00014843314 -0.00058358798 0.00022573211 -23.007503 0 162300 -23.007503 -23.007503 4.8248534e-05 6.0787224e-05 6.3470375e-05 2.0488004e-05 -23.007503 0 162400 -23.007503 -23.007503 -5.7693326e-06 -5.0570973e-06 -4.6552928e-06 -7.5956079e-06 -23.007503 0 162418 -23.007503 -23.007503 4.8877348e-08 3.4168223e-08 3.9278938e-08 7.3184884e-08 -23.007503 0 Loop time of 2.33653 on 1 procs for 749 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0053283876 -23.0075026085 -23.0075026085 Force two-norm initial, final = 0.254105 2.77176e-10 Force max component initial, final = 0.243305 7.58271e-11 Final line search alpha, max atom move = 0.5 3.79135e-11 Iterations, force evaluations = 749 1497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9492 | 1.9492 | 1.9492 | 0.0 | 83.42 Neigh | 0.088386 | 0.088386 | 0.088386 | 0.0 | 3.78 Comm | 0.05864 | 0.05864 | 0.05864 | 0.0 | 2.51 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.04 Other | | 0.2392 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 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 : 162418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162418 -23.023329 -23.023329 -77.730757 -21.283864 11.795597 -223.704 -23.023329 0 162500 -23.0253 -23.0253 1.8215941 2.9328068 4.7565715 -2.2245959 -23.0253 0 162600 -23.025318 -23.025318 0.053268558 -1.0886258 0.80698631 0.44144519 -23.025318 0 162700 -23.025319 -23.025319 0.0040625164 -0.043341157 -0.12527669 0.18080539 -23.025319 0 162800 -23.025319 -23.025319 6.0218115e-05 0.001271698 -0.0018109786 0.00071993497 -23.025319 0 162900 -23.025319 -23.025319 -9.1564285e-05 -2.6491601e-05 -0.00018599839 -6.2202861e-05 -23.025319 0 163000 -23.025319 -23.025319 -3.1411669e-06 -2.8199576e-06 6.6404094e-07 -7.2675841e-06 -23.025319 0 163100 -23.025319 -23.025319 5.255583e-07 1.8674411e-07 1.7046744e-06 -3.1474359e-07 -23.025319 0 163200 -23.025319 -23.025319 6.6643418e-09 2.3752487e-08 1.2469108e-09 -5.0063727e-09 -23.025319 0 163300 -23.025319 -23.025319 1.3668752e-08 2.5116831e-08 4.0919087e-08 -2.5029664e-08 -23.025319 0 163301 -23.025319 -23.025319 -3.6549588e-08 -2.5132807e-08 -2.483674e-08 -5.9679217e-08 -23.025319 0 Loop time of 2.60608 on 1 procs for 883 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 = -23.0233290046 -23.0253188294 -23.0253188294 Force two-norm initial, final = 0.243137 7.27006e-11 Force max component initial, final = 0.231623 6.17982e-11 Final line search alpha, max atom move = 1 6.17982e-11 Iterations, force evaluations = 883 1763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0513 | 2.0513 | 2.0513 | 0.0 | 78.71 Neigh | 0.077179 | 0.077179 | 0.077179 | 0.0 | 2.96 Comm | 0.15863 | 0.15863 | 0.15863 | 0.0 | 6.09 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.04 Other | | 0.3177 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 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 : 163301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163301 -23.039218 -23.039218 -67.434796 -32.620966 20.364653 -190.04808 -23.039218 0 163400 -23.040654 -23.040654 -4.304082 -12.726791 -3.7247289 3.5392738 -23.040654 0 163500 -23.04066 -23.04066 -0.081817489 -0.64301367 -0.53564012 0.93320132 -23.04066 0 163600 -23.04066 -23.04066 -0.083463619 0.01360298 -0.48166765 0.21767381 -23.04066 0 163700 -23.04066 -23.04066 0.001244453 -0.024819973 0.016838051 0.011715281 -23.04066 0 163800 -23.04066 -23.04066 0.0087845979 0.010964437 0.012285605 0.0031037511 -23.04066 0 163900 -23.04066 -23.04066 0.0022169825 0.0025426593 0.0019425886 0.0021656995 -23.04066 0 163958 -23.04066 -23.04066 0.0024084894 0.00086845527 0.0041556758 0.0022013372 -23.04066 0 Loop time of 1.5635 on 1 procs for 657 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 = -23.0392179114 -23.0406603366 -23.0406603366 Force two-norm initial, final = 0.209466 5.17542e-06 Force max component initial, final = 0.196666 4.29815e-06 Final line search alpha, max atom move = 1 4.29815e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2739 | 1.2739 | 1.2739 | 0.0 | 81.48 Neigh | 0.084781 | 0.084781 | 0.084781 | 0.0 | 5.42 Comm | 0.06521 | 0.06521 | 0.06521 | 0.0 | 4.17 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.05 Other | | 0.1387 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59834 ave 59834 max 59834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59834 Ave neighs/atom = 515.81 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 : 163958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163958 -23.050639 -23.050639 -48.594523 -43.810034 31.49403 -133.46757 -23.050639 0 164000 -23.051298 -23.051298 10.717954 -12.741308 11.562419 33.332752 -23.051298 0 164100 -23.051342 -23.051342 -0.4747776 -0.25139888 -1.3473731 0.17443919 -23.051342 0 164200 -23.051343 -23.051343 0.55446448 1.0088389 0.31535126 0.33920334 -23.051343 0 164300 -23.051344 -23.051344 -0.20892788 0.15681056 -0.01918964 -0.76440456 -23.051344 0 164400 -23.051344 -23.051344 -0.0011736202 -0.09950359 -0.01253086 0.10851359 -23.051344 0 164500 -23.051344 -23.051344 -0.025734721 -0.011608998 -0.089745564 0.024150399 -23.051344 0 164600 -23.051344 -23.051344 -0.0017932999 -0.0085910974 -0.00064348721 0.0038546849 -23.051344 0 164671 -23.051344 -23.051344 -5.6017209e-05 -5.571155e-05 -5.5558644e-05 -5.6781432e-05 -23.051344 0 Loop time of 2.19752 on 1 procs for 713 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0506389169 -23.0513436974 -23.0513436974 Force two-norm initial, final = 0.154887 1.44161e-06 Force max component initial, final = 0.138053 2.79686e-07 Final line search alpha, max atom move = 0.5 1.39843e-07 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7732 | 1.7732 | 1.7732 | 0.0 | 80.69 Neigh | 0.079893 | 0.079893 | 0.079893 | 0.0 | 3.64 Comm | 0.12167 | 0.12167 | 0.12167 | 0.0 | 5.54 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.04 Other | | 0.2217 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 Neighbor list builds = 33 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 : 164671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164671 -23.055823 -23.055823 -22.22593 -52.035857 43.84786 -58.489792 -23.055823 0 164700 -23.055949 -23.055949 -1.2883973 6.1125309 -1.4565526 -8.5211701 -23.055949 0 164800 -23.05596 -23.05596 -0.022223373 -0.031963091 0.0001304246 -0.034837452 -23.05596 0 164900 -23.05596 -23.05596 0.00025400916 0.00078302886 -0.001959393 0.0019383917 -23.05596 0 165000 -23.05596 -23.05596 0.00016055263 0.00011288301 0.00028305048 8.5724412e-05 -23.05596 0 165034 -23.05596 -23.05596 1.330507e-06 1.0063246e-06 1.6564961e-06 1.3287004e-06 -23.05596 0 Loop time of 1.04575 on 1 procs for 363 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0558227546 -23.0559602375 -23.0559602375 Force two-norm initial, final = 0.0946567 1.18631e-07 Force max component initial, final = 0.0604805 2.66199e-08 Final line search alpha, max atom move = 0.5 1.33099e-08 Iterations, force evaluations = 363 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92807 | 0.92807 | 0.92807 | 0.0 | 88.75 Neigh | 0.012089 | 0.012089 | 0.012089 | 0.0 | 1.16 Comm | 0.033408 | 0.033408 | 0.033408 | 0.0 | 3.19 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.04 Other | | 0.07164 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 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 : 165034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165034 -23.054591 -23.054591 6.2790423 -53.068087 52.775232 19.129982 -23.054591 0 165100 -23.054616 -23.054616 -0.2124052 -0.23327254 -0.0036773517 -0.40026572 -23.054616 0 165200 -23.054617 -23.054617 0.030202122 0.063584806 0.041650954 -0.014629394 -23.054617 0 165300 -23.054617 -23.054617 0.002902876 0.0050083457 -0.0086849592 0.012385242 -23.054617 0 165375 -23.054617 -23.054617 0.0043971191 0.0043093475 -0.0047214265 0.013603436 -23.054617 0 Loop time of 1.0566 on 1 procs for 341 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 = -23.0545908231 -23.0546166035 -23.0546166035 Force two-norm initial, final = 0.0801048 1.67833e-05 Force max component initial, final = 0.0548671 1.40643e-05 Final line search alpha, max atom move = 1 1.40643e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87479 | 0.87479 | 0.87479 | 0.0 | 82.79 Neigh | 0.0026581 | 0.0026581 | 0.0026581 | 0.0 | 0.25 Comm | 0.032487 | 0.032487 | 0.032487 | 0.0 | 3.07 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.01266 | 0.01266 | 0.01266 | 0.0 | 1.20 Other | | 0.1339 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 165375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165375 -23.047418 -23.047418 35.448353 7.4858446 3.7908227 95.068391 -23.047418 0 165400 -23.047703 -23.047703 -3.97316 -6.0850715 -1.4977399 -4.3366686 -23.047703 0 165500 -23.047726 -23.047726 0.39181463 0.14091445 1.0090029 0.025526589 -23.047726 0 165600 -23.047727 -23.047727 0.017977381 -0.26803505 0.46184276 -0.13987556 -23.047727 0 165700 -23.047727 -23.047727 0.17196517 0.28192611 0.17470415 0.059265242 -23.047727 0 165800 -23.047727 -23.047727 0.037850771 0.03012613 0.033149064 0.050277119 -23.047727 0 165900 -23.047727 -23.047727 0.00056306825 0.0033134077 0.0013670252 -0.0029912282 -23.047727 0 166000 -23.047727 -23.047727 -3.3766649e-05 -9.1673249e-06 -4.3888041e-05 -4.8244582e-05 -23.047727 0 166100 -23.047727 -23.047727 -1.4438851e-05 -1.2358517e-05 -1.0574533e-05 -2.0383501e-05 -23.047727 0 166200 -23.047727 -23.047727 2.6880227e-06 1.8210968e-06 1.9736125e-06 4.2693587e-06 -23.047727 0 166282 -23.047727 -23.047727 -5.4308144e-09 -1.9644734e-10 3.419578e-09 -1.9515574e-08 -23.047727 0 Loop time of 2.38566 on 1 procs for 907 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 = -23.0474180528 -23.0477270429 -23.0477270429 Force two-norm initial, final = 0.103268 8.04895e-11 Force max component initial, final = 0.0982947 2.21969e-11 Final line search alpha, max atom move = 1 2.21969e-11 Iterations, force evaluations = 907 1813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0103 | 2.0103 | 2.0103 | 0.0 | 84.26 Neigh | 0.036355 | 0.036355 | 0.036355 | 0.0 | 1.52 Comm | 0.11409 | 0.11409 | 0.11409 | 0.0 | 4.78 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.05 Other | | 0.2236 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59882 ave 59882 max 59882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59882 Ave neighs/atom = 516.224 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 : 166282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166282 -23.040408 -23.040408 33.922455 -45.717819 50.450261 97.034923 -23.040408 0 166300 -23.040687 -23.040687 7.4877255 11.268385 10.118635 1.0761568 -23.040687 0 166400 -23.040739 -23.040739 -1.0549311 -1.4899159 -2.0543551 0.37947759 -23.040739 0 166500 -23.040744 -23.040744 -0.0087248622 0.15100912 -0.17168074 -0.0055029642 -23.040744 0 166600 -23.040744 -23.040744 -0.016491184 -0.0010809499 -0.070600844 0.022208241 -23.040744 0 166700 -23.040744 -23.040744 5.0794463e-05 -0.00072906565 -0.00089884044 0.0017802895 -23.040744 0 166800 -23.040744 -23.040744 -3.2146291e-05 2.8718748e-05 -7.6867864e-05 -4.8289757e-05 -23.040744 0 166806 -23.040744 -23.040744 -4.1276829e-05 -3.8024635e-05 -3.4514936e-05 -5.1290917e-05 -23.040744 0 Loop time of 1.33392 on 1 procs for 524 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 = -23.0404076503 -23.0407438647 -23.0407438647 Force two-norm initial, final = 0.12657 8.47083e-08 Force max component initial, final = 0.100348 5.30388e-08 Final line search alpha, max atom move = 1 5.30388e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1016 | 1.1016 | 1.1016 | 0.0 | 82.58 Neigh | 0.039814 | 0.039814 | 0.039814 | 0.0 | 2.98 Comm | 0.067351 | 0.067351 | 0.067351 | 0.0 | 5.05 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.05 Other | | 0.1244 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 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 : 166806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166806 -23.031371 -23.031371 45.59284 -39.223944 48.671627 127.33084 -23.031371 0 166900 -23.031907 -23.031907 -0.75262587 -2.9018008 -0.87005942 1.5139826 -23.031907 0 167000 -23.031909 -23.031909 0.18310993 0.32658467 0.12614643 0.096598689 -23.031909 0 167100 -23.031909 -23.031909 -0.0023045133 -0.018768216 -0.13238961 0.14424429 -23.031909 0 167200 -23.031909 -23.031909 0.0023267572 0.035798957 -0.01362449 -0.015194195 -23.031909 0 167300 -23.031909 -23.031909 -0.0015403169 -0.0017652768 -0.0013738352 -0.0014818386 -23.031909 0 167400 -23.031909 -23.031909 -0.00010983512 -9.575633e-05 -0.0001251722 -0.00010857683 -23.031909 0 167500 -23.031909 -23.031909 -2.5633473e-06 9.0050339e-06 8.7308155e-07 -1.7568157e-05 -23.031909 0 167512 -23.031909 -23.031909 6.4810384e-10 1.1507889e-08 -3.0684937e-09 -6.4950839e-09 -23.031909 0 Loop time of 1.82121 on 1 procs for 706 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0313708188 -23.0319092097 -23.0319092097 Force two-norm initial, final = 0.152163 1.81273e-09 Force max component initial, final = 0.131704 4.58326e-10 Final line search alpha, max atom move = 0.5 2.29163e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5608 | 1.5608 | 1.5608 | 0.0 | 85.70 Neigh | 0.020298 | 0.020298 | 0.020298 | 0.0 | 1.11 Comm | 0.051655 | 0.051655 | 0.051655 | 0.0 | 2.84 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.05 Other | | 0.1873 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59858 ave 59858 max 59858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59858 Ave neighs/atom = 516.017 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 : 167512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167512 -23.022266 -23.022266 46.693273 -33.783692 43.194042 130.66947 -23.022266 0 167600 -23.02283 -23.02283 2.0062149 10.931993 -8.0725844 3.1592358 -23.02283 0 167700 -23.022833 -23.022833 0.029712883 0.11330645 -0.1368357 0.1126679 -23.022833 0 167800 -23.022833 -23.022833 0.011636166 0.013254021 0.0061227314 0.015531745 -23.022833 0 167809 -23.022833 -23.022833 -0.0014307551 0.0023169688 -0.0037491881 -0.0028600461 -23.022833 0 Loop time of 0.969075 on 1 procs for 297 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 = -23.0222658548 -23.0228326553 -23.0228326553 Force two-norm initial, final = 0.152398 5.69975e-06 Force max component initial, final = 0.135193 3.87974e-06 Final line search alpha, max atom move = 1 3.87974e-06 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8158 | 0.8158 | 0.8158 | 0.0 | 84.18 Neigh | 0.032867 | 0.032867 | 0.032867 | 0.0 | 3.39 Comm | 0.0175 | 0.0175 | 0.0175 | 0.0 | 1.81 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.04 Other | | 0.1024 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59804 ave 59804 max 59804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59804 Ave neighs/atom = 515.552 Neighbor list builds = 19 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 : 167809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167809 -23.014096 -23.014096 42.598861 -27.686315 35.740106 119.74279 -23.014096 0 167900 -23.014563 -23.014563 0.073330728 0.31054861 -0.10102031 0.010463886 -23.014563 0 168000 -23.014564 -23.014564 -0.028036463 0.036614302 -0.077811504 -0.042912188 -23.014564 0 168100 -23.014564 -23.014564 -0.013735693 -0.02915173 -0.0022789606 -0.0097763895 -23.014564 0 168200 -23.014565 -23.014565 -0.00027793315 -0.0085462588 0.015557564 -0.0078451048 -23.014565 0 168300 -23.014565 -23.014565 -0.0045937594 -0.0054531944 -0.0084380913 0.00011000743 -23.014565 0 168400 -23.014565 -23.014565 -0.00079421136 0.00073558538 0.0021902193 -0.0053084388 -23.014565 0 168500 -23.014565 -23.014565 0.0011137567 -0.0019105103 0.002440724 0.0028110564 -23.014565 0 Loop time of 2.12629 on 1 procs for 691 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 = -23.0140955902 -23.0145645005 -23.0145645005 Force two-norm initial, final = 0.137753 5.24322e-06 Force max component initial, final = 0.123923 2.90906e-06 Final line search alpha, max atom move = 1 2.90906e-06 Iterations, force evaluations = 691 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8222 | 1.8222 | 1.8222 | 0.0 | 85.70 Neigh | 0.046827 | 0.046827 | 0.046827 | 0.0 | 2.20 Comm | 0.053534 | 0.053534 | 0.053534 | 0.0 | 2.52 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.04 Other | | 0.2027 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59796 ave 59796 max 59796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59796 Ave neighs/atom = 515.483 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 : 168500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168500 -23.007389 -23.007389 35.850781 -20.788721 28.20393 100.13713 -23.007389 0 168600 -23.007713 -23.007713 1.1142869 1.1310607 1.2111913 1.0006086 -23.007713 0 168700 -23.007713 -23.007713 0.06082212 0.47204147 -0.1112364 -0.17833871 -23.007713 0 168800 -23.007713 -23.007713 -0.0052657967 -0.00012072727 -0.013248446 -0.0024282172 -23.007713 0 168900 -23.007713 -23.007713 0.0011699083 0.0015094368 0.0019972716 3.0164446e-06 -23.007713 0 168914 -23.007713 -23.007713 -0.0010871081 -0.0023605288 -0.0024455874 0.0015447919 -23.007713 0 Loop time of 1.26685 on 1 procs for 414 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 = -23.0073885097 -23.0077131974 -23.0077131974 Force two-norm initial, final = 0.114163 4.10617e-06 Force max component initial, final = 0.103659 2.53207e-06 Final line search alpha, max atom move = 1 2.53207e-06 Iterations, force evaluations = 414 827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0362 | 1.0362 | 1.0362 | 0.0 | 81.79 Neigh | 0.024471 | 0.024471 | 0.024471 | 0.0 | 1.93 Comm | 0.054031 | 0.054031 | 0.054031 | 0.0 | 4.26 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.04 Other | | 0.1515 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59748 ave 59748 max 59748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59748 Ave neighs/atom = 515.069 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 : 168914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168914 -23.002445 -23.002445 26.711113 -14.366076 20.269614 74.229801 -23.002445 0 169000 -23.002625 -23.002625 -0.83737329 -1.2499345 -1.1059057 -0.15627963 -23.002625 0 169100 -23.002626 -23.002626 -0.15955418 -0.20581674 -0.14631319 -0.12653262 -23.002626 0 169200 -23.002626 -23.002626 -0.001585099 7.4342094e-05 -0.0050273076 0.00019766835 -23.002626 0 169300 -23.002626 -23.002626 -0.0053619937 -0.007435631 -0.0049235239 -0.003726826 -23.002626 0 169400 -23.002626 -23.002626 -0.002350961 -0.0019446008 -0.00087548042 -0.0042328016 -23.002626 0 169413 -23.002626 -23.002626 -0.0012234868 -0.001718611 -0.0021718314 0.00021998202 -23.002626 0 Loop time of 1.01723 on 1 procs for 499 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 = -23.0024453538 -23.0026256771 -23.0026256771 Force two-norm initial, final = 0.0842596 2.99504e-06 Force max component initial, final = 0.0768574 2.24904e-06 Final line search alpha, max atom move = 1 2.24904e-06 Iterations, force evaluations = 499 997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85174 | 0.85174 | 0.85174 | 0.0 | 83.73 Neigh | 0.024084 | 0.024084 | 0.024084 | 0.0 | 2.37 Comm | 0.031433 | 0.031433 | 0.031433 | 0.0 | 3.09 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.06 Other | | 0.1093 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59724 ave 59724 max 59724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59724 Ave neighs/atom = 514.862 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 : 169413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169413 -22.999384 -22.999384 15.519335 -9.5054957 10.995507 45.067993 -22.999384 0 169500 -22.999453 -22.999453 -0.18482275 1.0114571 -1.045185 -0.5207404 -22.999453 0 169600 -22.999453 -22.999453 -0.35079826 -0.88621728 -0.041044597 -0.12513292 -22.999453 0 169700 -22.999453 -22.999453 0.021427468 -0.0075232395 0.020690811 0.051114833 -22.999453 0 169800 -22.999453 -22.999453 -0.0008364425 -0.00078523725 -0.0010242173 -0.00069987296 -22.999453 0 169900 -22.999453 -22.999453 -3.0817592e-07 -3.6277583e-06 3.9208612e-06 -1.2176306e-06 -22.999453 0 169968 -22.999453 -22.999453 -2.8493386e-08 -2.5579638e-08 -3.3854793e-08 -2.6045727e-08 -22.999453 0 Loop time of 1.69262 on 1 procs for 555 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9993836644 -22.9994531308 -22.9994531308 Force two-norm initial, final = 0.0510562 7.18188e-11 Force max component initial, final = 0.0466712 3.50623e-11 Final line search alpha, max atom move = 1 3.50623e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4543 | 1.4543 | 1.4543 | 0.0 | 85.92 Neigh | 0.005604 | 0.005604 | 0.005604 | 0.0 | 0.33 Comm | 0.042864 | 0.042864 | 0.042864 | 0.0 | 2.53 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.016319 | 0.016319 | 0.016319 | 0.0 | 0.96 Other | | 0.1734 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59716 ave 59716 max 59716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59716 Ave neighs/atom = 514.793 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 : 169968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169968 -22.998264 -22.998264 5.5173896 -3.4015331 3.5860293 16.367673 -22.998264 0 170000 -22.998274 -22.998274 0.067893647 0.47359882 -0.12142404 -0.14849384 -22.998274 0 170100 -22.998274 -22.998274 0.030422342 -0.086817278 0.094327233 0.083757071 -22.998274 0 170200 -22.998274 -22.998274 0.0021377854 0.0059958629 0.0047045863 -0.004287093 -22.998274 0 170300 -22.998274 -22.998274 4.2025857e-05 8.31478e-05 3.3672429e-05 9.257343e-06 -22.998274 0 170323 -22.998274 -22.998274 6.5450908e-08 1.6917778e-06 1.2976374e-07 -1.6251888e-06 -22.998274 0 Loop time of 0.839448 on 1 procs for 355 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9982643865 -22.9982740433 -22.9982740433 Force two-norm initial, final = 0.0184859 3.11493e-08 Force max component initial, final = 0.0169517 6.64101e-09 Final line search alpha, max atom move = 0.5 3.3205e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73131 | 0.73131 | 0.73131 | 0.0 | 87.12 Neigh | 0.012062 | 0.012062 | 0.012062 | 0.0 | 1.44 Comm | 0.02418 | 0.02418 | 0.02418 | 0.0 | 2.88 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.05 Other | | 0.07133 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59684 ave 59684 max 59684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59684 Ave neighs/atom = 514.517 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 : 170323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170323 -22.99909 -22.99909 -3.640786 1.9237422 -1.7226568 -11.123443 -22.99909 0 170400 -22.999094 -22.999094 -0.06732227 -0.075245653 -0.12578574 -0.00093541973 -22.999094 0 170500 -22.999094 -22.999094 -0.0053701784 -0.0062924848 -0.0076971647 -0.0021208856 -22.999094 0 170600 -22.999094 -22.999094 -0.00053889406 -0.001003377 -0.00012570044 -0.00048760477 -22.999094 0 170667 -22.999094 -22.999094 8.4560485e-07 5.0019461e-05 -1.8757329e-06 -4.5606913e-05 -22.999094 0 Loop time of 0.632729 on 1 procs for 344 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 = -22.9990898057 -22.9990940497 -22.9990940497 Force two-norm initial, final = 0.0123191 7.7311e-08 Force max component initial, final = 0.0115207 5.18046e-08 Final line search alpha, max atom move = 1 5.18046e-08 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54931 | 0.54931 | 0.54931 | 0.0 | 86.82 Neigh | 0.0023491 | 0.0023491 | 0.0023491 | 0.0 | 0.37 Comm | 0.017889 | 0.017889 | 0.017889 | 0.0 | 2.83 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.07 Other | | 0.06269 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59684 ave 59684 max 59684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59684 Ave neighs/atom = 514.517 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170667 -23.001869 -23.001869 -13.94162 7.4569721 -10.176887 -39.104945 -23.001869 0 170700 -23.001919 -23.001919 -0.68444945 -0.76092276 -0.48216548 -0.81026011 -23.001919 0 170800 -23.001922 -23.001922 0.10598707 0.12200158 0.006738123 0.18922152 -23.001922 0 170900 -23.001922 -23.001922 0.0089310737 0.012961648 0.0018131612 0.012018412 -23.001922 0 171000 -23.001922 -23.001922 0.00023584026 0.00014608839 0.00026300033 0.00029843205 -23.001922 0 171100 -23.001922 -23.001922 1.6969882e-06 -2.0342139e-07 3.2212182e-06 2.0731677e-06 -23.001922 0 171200 -23.001922 -23.001922 1.1177518e-05 1.1483543e-05 1.1636666e-05 1.0412345e-05 -23.001922 0 171300 -23.001922 -23.001922 2.9065556e-07 6.4690597e-07 5.9482302e-07 -3.6976232e-07 -23.001922 0 171400 -23.001922 -23.001922 7.2236712e-08 -8.9272608e-07 9.7367668e-08 1.0120685e-06 -23.001922 0 171500 -23.001922 -23.001922 5.955584e-08 1.612213e-08 -8.9299411e-09 1.7147533e-07 -23.001922 0 171600 -23.001922 -23.001922 2.1181377e-07 2.4790464e-07 2.1628147e-07 1.7125518e-07 -23.001922 0 171608 -23.001922 -23.001922 -2.5820771e-07 -2.0822977e-07 -2.9934708e-07 -2.6704628e-07 -23.001922 0 Loop time of 2.07555 on 1 procs for 941 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 = -23.0018689305 -23.001921518 -23.001921518 Force two-norm initial, final = 0.0442094 4.94186e-10 Force max component initial, final = 0.0405007 3.10006e-10 Final line search alpha, max atom move = 1 3.10006e-10 Iterations, force evaluations = 941 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7579 | 1.7579 | 1.7579 | 0.0 | 84.70 Neigh | 0.010286 | 0.010286 | 0.010286 | 0.0 | 0.50 Comm | 0.083357 | 0.083357 | 0.083357 | 0.0 | 4.02 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.001178 | 0.001178 | 0.001178 | 0.0 | 0.06 Other | | 0.2226 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 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 : 171608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171608 -23.006544 -23.006544 -22.370643 14.240847 -16.951404 -64.401373 -23.006544 0 171700 -23.00669 -23.00669 -0.1633053 0.38115115 -0.2044818 -0.66658526 -23.00669 0 171800 -23.006691 -23.006691 0.54547007 0.53220041 0.56778081 0.53642899 -23.006691 0 171900 -23.006691 -23.006691 -0.15726799 -0.25181667 -0.038264901 -0.1817224 -23.006691 0 172000 -23.006691 -23.006691 0.015532182 0.020020763 -0.0039448058 0.03052059 -23.006691 0 172100 -23.006691 -23.006691 0.00094558259 0.018032759 -0.0034549033 -0.011741108 -23.006691 0 172200 -23.006691 -23.006691 -0.0027527361 -0.0058689272 -0.011305606 0.0089163247 -23.006691 0 172300 -23.006691 -23.006691 0.00028853219 0.00053728791 0.0007820699 -0.00045376124 -23.006691 0 172337 -23.006691 -23.006691 4.3708623e-05 5.7218552e-05 4.1107604e-05 3.2799712e-05 -23.006691 0 Loop time of 1.59759 on 1 procs for 729 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0065443295 -23.0066914615 -23.0066914615 Force two-norm initial, final = 0.0732911 2.75137e-07 Force max component initial, final = 0.0666938 7.2522e-08 Final line search alpha, max atom move = 0.5 3.6261e-08 Iterations, force evaluations = 729 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3832 | 1.3832 | 1.3832 | 0.0 | 86.58 Neigh | 0.019121 | 0.019121 | 0.019121 | 0.0 | 1.20 Comm | 0.056752 | 0.056752 | 0.056752 | 0.0 | 3.55 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.06 Other | | 0.1374 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 172337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172337 -23.012976 -23.012976 -31.043073 18.216497 -23.82856 -87.517157 -23.012976 0 172400 -23.013247 -23.013247 -0.99817682 -6.1224054 2.1409115 0.98696344 -23.013247 0 172500 -23.013251 -23.013251 1.2432129 1.7231451 0.27413634 1.7323574 -23.013251 0 172600 -23.013252 -23.013252 -0.2141876 -0.82241592 0.64007448 -0.46022135 -23.013252 0 172700 -23.013252 -23.013252 -0.12871937 -1.0531701 0.90795289 -0.24094092 -23.013252 0 172791 -23.013252 -23.013252 -0.0076513922 -0.0022365997 -0.021136463 0.00041888557 -23.013252 0 Loop time of 1.60093 on 1 procs for 454 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0129758286 -23.0132524947 -23.0132524947 Force two-norm initial, final = 0.0995723 2.68747e-05 Force max component initial, final = 0.0906188 2.18817e-05 Final line search alpha, max atom move = 1 2.18817e-05 Iterations, force evaluations = 454 907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3763 | 1.3763 | 1.3763 | 0.0 | 85.97 Neigh | 0.03011 | 0.03011 | 0.03011 | 0.0 | 1.88 Comm | 0.026192 | 0.026192 | 0.026192 | 0.0 | 1.64 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.04 Other | | 0.1676 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 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 : 172791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172791 -23.020906 -23.020906 -38.106084 23.078952 -30.884694 -106.51251 -23.020906 0 172800 -23.021192 -23.021192 -23.511645 -9.0048268 -17.99891 -43.5312 -23.021192 0 172900 -23.021321 -23.021321 -0.02073589 -0.0059708067 -0.13562457 0.079387711 -23.021321 0 173000 -23.021321 -23.021321 -0.022929704 -0.027669738 -0.022242361 -0.018877014 -23.021321 0 173100 -23.021321 -23.021321 -0.015798795 -0.0035302242 -0.016697357 -0.027168803 -23.021321 0 173200 -23.021321 -23.021321 0.01615423 0.017238004 0.05537158 -0.024146894 -23.021321 0 173300 -23.021321 -23.021321 -0.0001106502 0.0011977201 -0.01128193 0.0097522592 -23.021321 0 173400 -23.021321 -23.021321 -0.0018354601 -0.0027847945 0.003662359 -0.0063839447 -23.021321 0 173418 -23.021321 -23.021321 0.00010324776 0.0012567615 0.0021881048 -0.003135123 -23.021321 0 Loop time of 1.61787 on 1 procs for 627 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 = -23.0209058283 -23.0213208576 -23.0213208576 Force two-norm initial, final = 0.12184 4.34746e-06 Force max component initial, final = 0.110264 3.24568e-06 Final line search alpha, max atom move = 1 3.24568e-06 Iterations, force evaluations = 627 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3237 | 1.3237 | 1.3237 | 0.0 | 81.82 Neigh | 0.06655 | 0.06655 | 0.06655 | 0.0 | 4.11 Comm | 0.03599 | 0.03599 | 0.03599 | 0.0 | 2.22 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.05 Other | | 0.1906 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 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 : 173418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173418 -23.029842 -23.029842 -42.329911 28.386749 -37.014001 -118.36248 -23.029842 0 173500 -23.030357 -23.030357 0.44362635 0.88076706 0.21714645 0.23296555 -23.030357 0 173600 -23.030358 -23.030358 0.25910501 0.40487614 0.18085947 0.19157942 -23.030358 0 173700 -23.030358 -23.030358 -0.13286524 -0.13152874 0.038036259 -0.30510324 -23.030358 0 173800 -23.030358 -23.030358 -0.19021385 -0.20409412 -0.21041564 -0.1561318 -23.030358 0 173889 -23.030358 -23.030358 2.1779006e-05 -0.000113419 9.463659e-05 8.4119432e-05 -23.030358 0 Loop time of 1.16911 on 1 procs for 471 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0298421601 -23.0303583705 -23.0303583705 Force two-norm initial, final = 0.136698 1.86822e-06 Force max component initial, final = 0.122501 3.08149e-07 Final line search alpha, max atom move = 0.5 1.54075e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94438 | 0.94438 | 0.94438 | 0.0 | 80.78 Neigh | 0.042053 | 0.042053 | 0.042053 | 0.0 | 3.60 Comm | 0.03067 | 0.03067 | 0.03067 | 0.0 | 2.62 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.05 Other | | 0.1513 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 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 : 173889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173889 -23.038889 -23.038889 -41.0186 34.892499 -42.39621 -115.55209 -23.038889 0 173900 -23.0393 -23.0393 32.004527 48.002355 0.38070584 47.63052 -23.0393 0 174000 -23.039398 -23.039398 -1.0270312 0.46784285 -1.14026 -2.4086764 -23.039398 0 174100 -23.039404 -23.039404 0.035944263 0.36231077 -0.33081227 0.076334288 -23.039404 0 174200 -23.039404 -23.039404 -0.007718829 0.0053107198 -0.026156658 -0.0023105492 -23.039404 0 174300 -23.039404 -23.039404 -0.0021086824 -0.0015672266 -0.0017425812 -0.0030162394 -23.039404 0 174400 -23.039404 -23.039404 9.6468709e-06 -0.00013104007 3.0894336e-05 0.00012908635 -23.039404 0 174500 -23.039404 -23.039404 5.5185548e-05 6.2582001e-05 6.5578525e-05 3.7396118e-05 -23.039404 0 174600 -23.039404 -23.039404 7.2328526e-08 2.1827787e-08 1.24522e-07 7.0635793e-08 -23.039404 0 174621 -23.039404 -23.039404 4.0687535e-10 6.3653634e-10 7.984146e-10 -2.1432489e-10 -23.039404 0 Loop time of 2.43093 on 1 procs for 732 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0388891353 -23.0394038685 -23.0394038685 Force two-norm initial, final = 0.137355 1.26597e-11 Force max component initial, final = 0.119559 2.93453e-12 Final line search alpha, max atom move = 0.5 1.46727e-12 Iterations, force evaluations = 732 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9639 | 1.9639 | 1.9639 | 0.0 | 80.79 Neigh | 0.072803 | 0.072803 | 0.072803 | 0.0 | 2.99 Comm | 0.11181 | 0.11181 | 0.11181 | 0.0 | 4.60 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.04 Other | | 0.2812 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 174621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174621 -23.046593 -23.046593 -34.291302 40.077029 -46.22353 -96.727404 -23.046593 0 174700 -23.046955 -23.046955 -0.3419703 -0.26389808 0.0499387 -0.81195151 -23.046955 0 174800 -23.046958 -23.046958 0.33029913 0.16606579 0.3892908 0.43554079 -23.046958 0 174900 -23.046958 -23.046958 0.077638183 0.10863635 0.037677479 0.086600721 -23.046958 0 175000 -23.046958 -23.046958 -0.044776459 -0.078089393 -0.068458972 0.012218988 -23.046958 0 175100 -23.046958 -23.046958 -0.0030766524 -0.0072827688 -0.0039752452 0.002028057 -23.046958 0 175200 -23.046958 -23.046958 -0.00033165537 0.00024536598 -0.00040878129 -0.00083155081 -23.046958 0 175300 -23.046958 -23.046958 0.00010771196 0.00014656879 8.7465056e-05 8.9102036e-05 -23.046958 0 175327 -23.046958 -23.046958 -3.9383528e-09 4.8874534e-08 -1.0058457e-07 3.9894975e-08 -23.046958 0 Loop time of 2.45249 on 1 procs for 706 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0465934417 -23.0469584281 -23.0469584281 Force two-norm initial, final = 0.122364 8.16211e-09 Force max component initial, final = 0.100055 1.94709e-09 Final line search alpha, max atom move = 0.5 9.73543e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.089 | 2.089 | 2.089 | 0.0 | 85.18 Neigh | 0.052279 | 0.052279 | 0.052279 | 0.0 | 2.13 Comm | 0.057769 | 0.057769 | 0.057769 | 0.0 | 2.36 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.04 Other | | 0.2522 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 175327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175327 -23.050933 -23.050933 -17.543793 45.579585 -46.250893 -51.960071 -23.050933 0 175400 -23.051049 -23.051049 -1.347763 -1.0219541 -1.9462247 -1.0751103 -23.051049 0 175500 -23.05105 -23.05105 0.017277469 0.090342603 -0.36491078 0.32640059 -23.05105 0 175600 -23.05105 -23.05105 -0.05850261 -0.083907313 0.11616355 -0.20776406 -23.05105 0 175700 -23.05105 -23.05105 -0.19669763 -0.31402632 -0.016162107 -0.25990446 -23.05105 0 175800 -23.05105 -23.05105 -0.0035934927 -0.0044526196 -0.005256472 -0.0010713865 -23.05105 0 175900 -23.05105 -23.05105 -1.2074389e-05 -2.0170447e-05 -1.1386027e-05 -4.666692e-06 -23.05105 0 176000 -23.05105 -23.05105 -7.5394978e-07 -1.9363768e-06 -1.6754091e-06 1.3499365e-06 -23.05105 0 176039 -23.05105 -23.05105 -6.3020257e-08 -1.1752179e-07 -3.0069241e-08 -4.1469739e-08 -23.05105 0 Loop time of 2.38486 on 1 procs for 712 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0509327107 -23.0510502304 -23.0510502304 Force two-norm initial, final = 0.0877243 3.07258e-10 Force max component initial, final = 0.0537359 1.21497e-10 Final line search alpha, max atom move = 0.5 6.07484e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0505 | 2.0505 | 2.0505 | 0.0 | 85.98 Neigh | 0.004694 | 0.004694 | 0.004694 | 0.0 | 0.20 Comm | 0.05761 | 0.05761 | 0.05761 | 0.0 | 2.42 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.04 Other | | 0.2708 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 176039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176039 -23.049761 -23.049761 8.0451307 47.942991 -42.735615 18.928016 -23.049761 0 176100 -23.049779 -23.049779 0.028196047 -0.12448178 1.1914355 -0.98236557 -23.049779 0 176200 -23.049779 -23.049779 0.24816612 0.037327136 0.47312045 0.23405078 -23.049779 0 176300 -23.049779 -23.049779 0.066945992 0.076847096 0.034823512 0.089167368 -23.049779 0 176400 -23.049779 -23.049779 0.026028988 0.01663555 0.025657305 0.035794108 -23.049779 0 176500 -23.049779 -23.049779 8.7294088e-07 -3.797662e-06 -2.8500485e-06 9.2665331e-06 -23.049779 0 176501 -23.049779 -23.049779 8.7294088e-07 -3.797662e-06 -2.8500485e-06 9.2665331e-06 -23.049779 0 Loop time of 1.44137 on 1 procs for 462 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0497607279 -23.0497791779 -23.0497791779 Force two-norm initial, final = 0.0694213 2.59269e-08 Force max component initial, final = 0.0495761 9.58214e-09 Final line search alpha, max atom move = 0.5 4.79107e-09 Iterations, force evaluations = 462 923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2516 | 1.2516 | 1.2516 | 0.0 | 86.83 Neigh | 0.024026 | 0.024026 | 0.024026 | 0.0 | 1.67 Comm | 0.040269 | 0.040269 | 0.040269 | 0.0 | 2.79 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.05 Other | | 0.1246 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 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 : 176501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176501 -23.041924 -23.041924 37.564153 45.864701 -35.585545 102.4133 -23.041924 0 176600 -23.042289 -23.042289 -0.030106499 0.038760795 -0.25071808 0.12163779 -23.042289 0 176700 -23.04229 -23.04229 -0.19806358 -0.1562135 -0.34522388 -0.092753359 -23.04229 0 176800 -23.04229 -23.04229 0.0022501253 0.014584523 0.0020956413 -0.0099297886 -23.04229 0 176900 -23.04229 -23.04229 -0.00070468855 -0.0010612624 0.00027305203 -0.0013258553 -23.04229 0 176917 -23.04229 -23.04229 -0.0013237068 -0.0011886057 -0.0011411599 -0.0016413547 -23.04229 0 Loop time of 0.775283 on 1 procs for 416 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 = -23.0419243717 -23.0422898928 -23.0422898928 Force two-norm initial, final = 0.126148 2.67386e-06 Force max component initial, final = 0.105907 1.69725e-06 Final line search alpha, max atom move = 1 1.69725e-06 Iterations, force evaluations = 416 831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63837 | 0.63837 | 0.63837 | 0.0 | 82.34 Neigh | 0.013449 | 0.013449 | 0.013449 | 0.0 | 1.73 Comm | 0.041027 | 0.041027 | 0.041027 | 0.0 | 5.29 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.07 Other | | 0.08181 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 176917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176917 -23.028214 -23.028214 66.975998 38.779567 -25.444187 187.59261 -23.028214 0 177000 -23.029353 -23.029353 -0.088152487 -0.27937914 0.2619342 -0.24701252 -23.029353 0 177100 -23.029354 -23.029354 0.063395076 0.11681935 -0.33595198 0.40931786 -23.029354 0 177200 -23.029355 -23.029355 -0.02669287 -0.029229739 0.37568462 -0.42653349 -23.029355 0 177300 -23.029355 -23.029355 0.15538057 0.12501338 0.13120138 0.20992696 -23.029355 0 177400 -23.029355 -23.029355 0.00054186588 0.00082538798 0.00014520052 0.00065500915 -23.029355 0 177500 -23.029355 -23.029355 5.6147275e-06 4.2276044e-05 -4.8209475e-06 -2.0610914e-05 -23.029355 0 177600 -23.029355 -23.029355 -6.64756e-08 -1.1743182e-06 2.4076488e-06 -1.4327574e-06 -23.029355 0 177700 -23.029355 -23.029355 -7.7037623e-08 -5.8762209e-08 -2.1885461e-07 4.6503955e-08 -23.029355 0 177800 -23.029355 -23.029355 -5.5184302e-08 -1.2828975e-07 -1.8934304e-08 -1.8328857e-08 -23.029355 0 177900 -23.029355 -23.029355 -2.7766321e-07 -7.4210479e-08 -4.8823281e-07 -2.7054635e-07 -23.029355 0 177912 -23.029355 -23.029355 -3.017318e-07 -3.8055973e-07 -3.3617635e-07 -1.8845931e-07 -23.029355 0 Loop time of 2.69138 on 1 procs for 995 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 = -23.0282142969 -23.0293548771 -23.0293548771 Force two-norm initial, final = 0.208736 5.89412e-10 Force max component initial, final = 0.194032 3.93773e-10 Final line search alpha, max atom move = 1 3.93773e-10 Iterations, force evaluations = 995 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2369 | 2.2369 | 2.2369 | 0.0 | 83.11 Neigh | 0.041581 | 0.041581 | 0.041581 | 0.0 | 1.54 Comm | 0.093211 | 0.093211 | 0.093211 | 0.0 | 3.46 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.01 Modify | 0.0013475 | 0.0013475 | 0.0013475 | 0.0 | 0.05 Other | | 0.3181 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 177912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177912 -23.011017 -23.011017 88.487291 28.553197 -15.421074 252.32975 -23.011017 0 178000 -23.012934 -23.012934 -1.1582269 -2.443514 0.3117297 -1.3428963 -23.012934 0 178100 -23.012953 -23.012953 0.0068891727 0.015481738 0.0086341954 -0.0034484148 -23.012953 0 178200 -23.012953 -23.012953 -0.045840867 0.031807163 0.061437804 -0.23076757 -23.012953 0 178300 -23.012953 -23.012953 -0.02905876 -0.061254666 -0.062235707 0.036314093 -23.012953 0 178400 -23.012953 -23.012953 0.00099477137 0.0026928927 0.00077751034 -0.00048608895 -23.012953 0 178500 -23.012953 -23.012953 2.2287647e-05 7.6942132e-06 -0.0002805495 0.00033971823 -23.012953 0 178600 -23.012953 -23.012953 -2.8999719e-06 -1.8566591e-06 -2.4251868e-06 -4.41807e-06 -23.012953 0 178654 -23.012953 -23.012953 5.1547514e-07 4.6984713e-07 2.8523209e-06 -1.7757426e-06 -23.012953 0 Loop time of 2.53489 on 1 procs for 742 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 = -23.0110174625 -23.0129532365 -23.0129532365 Force two-norm initial, final = 0.274988 4.10053e-09 Force max component initial, final = 0.26109 2.95289e-09 Final line search alpha, max atom move = 1 2.95289e-09 Iterations, force evaluations = 742 1483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1229 | 2.1229 | 2.1229 | 0.0 | 83.75 Neigh | 0.063576 | 0.063576 | 0.063576 | 0.0 | 2.51 Comm | 0.095543 | 0.095543 | 0.095543 | 0.0 | 3.77 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.04 Other | | 0.2517 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 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 : 178654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178654 -22.992847 -22.992847 96.849239 15.537265 -7.990613 283.00107 -22.992847 0 178700 -22.995124 -22.995124 -20.455992 6.6458978 -33.256453 -34.75742 -22.995124 0 178800 -22.995199 -22.995199 0.04818133 0.16400593 -0.22015133 0.20068939 -22.995199 0 178900 -22.995199 -22.995199 -0.0046937924 0.012354574 -0.032425389 0.005989438 -22.995199 0 179000 -22.995199 -22.995199 -0.00036396429 3.5504272e-05 -0.0015138085 0.00038641134 -22.995199 0 179009 -22.995199 -22.995199 -4.3874627e-06 -6.2468668e-05 1.4779213e-05 3.4527066e-05 -22.995199 0 Loop time of 1.2328 on 1 procs for 355 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9928465982 -22.9951991779 -22.9951991779 Force two-norm initial, final = 0.30656 1.10884e-06 Force max component initial, final = 0.292973 2.19674e-07 Final line search alpha, max atom move = 0.5 1.09837e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98661 | 0.98661 | 0.98661 | 0.0 | 80.03 Neigh | 0.085362 | 0.085362 | 0.085362 | 0.0 | 6.92 Comm | 0.023405 | 0.023405 | 0.023405 | 0.0 | 1.90 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.04 Other | | 0.1369 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 35 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 : 179009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179009 -22.975343 -22.975343 96.747353 4.5661509 -2.6210905 288.297 -22.975343 0 179100 -22.977709 -22.977709 -1.7912852 4.2655436 -7.470909 -2.1684902 -22.977709 0 179200 -22.977719 -22.977719 0.57458224 0.67606969 1.2584957 -0.21081865 -22.977719 0 179300 -22.97772 -22.97772 0.067858527 -0.23445827 0.27402069 0.16401316 -22.97772 0 179400 -22.97772 -22.97772 -0.0028471236 -0.0043993315 0.032575067 -0.036717106 -22.97772 0 179500 -22.97772 -22.97772 -0.003136326 -0.01572751 -0.010032781 0.016351314 -22.97772 0 179600 -22.97772 -22.97772 -0.00032474422 0.0036086597 -0.0099467878 0.0053638954 -22.97772 0 179671 -22.97772 -22.97772 0.0012161834 0.0014182506 0.0013561451 0.00087415455 -22.97772 0 Loop time of 2.27773 on 1 procs for 662 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 = -22.9753431903 -22.9777204745 -22.9777204745 Force two-norm initial, final = 0.311555 2.31155e-06 Force max component initial, final = 0.298625 1.4701e-06 Final line search alpha, max atom move = 1 1.4701e-06 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6706 | 1.6706 | 1.6706 | 0.0 | 73.34 Neigh | 0.13437 | 0.13437 | 0.13437 | 0.0 | 5.90 Comm | 0.16164 | 0.16164 | 0.16164 | 0.0 | 7.10 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.04 Other | | 0.3101 | | | 13.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 179671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179671 -22.95937 -22.95937 90.754724 -3.2183328 -0.13572777 275.61823 -22.95937 0 179700 -22.961362 -22.961362 -3.2252026 -40.400232 39.562841 -8.8382162 -22.961362 0 179800 -22.961502 -22.961502 -0.087064468 -0.46180898 -0.26144442 0.46205999 -22.961502 0 179900 -22.961506 -22.961506 -0.11566304 0.037890707 0.42048786 -0.80536767 -22.961506 0 180000 -22.961506 -22.961506 0.037828362 0.096272207 -0.0032811036 0.020493982 -22.961506 0 180100 -22.961506 -22.961506 0.0043041707 0.0033772693 0.0032238363 0.0063114064 -22.961506 0 180139 -22.961506 -22.961506 -0.0016838954 -0.0020886415 -0.00097100523 -0.0019920396 -22.961506 0 Loop time of 1.64672 on 1 procs for 468 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 = -22.9593696819 -22.9615062956 -22.9615062956 Force two-norm initial, final = 0.297535 4.82552e-06 Force max component initial, final = 0.28566 2.16622e-06 Final line search alpha, max atom move = 1 2.16622e-06 Iterations, force evaluations = 468 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3204 | 1.3204 | 1.3204 | 0.0 | 80.19 Neigh | 0.032631 | 0.032631 | 0.032631 | 0.0 | 1.98 Comm | 0.092658 | 0.092658 | 0.092658 | 0.0 | 5.63 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.04 Other | | 0.2002 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 29 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180139 -22.94528 -22.94528 80.78257 -8.3110062 0.90271966 249.756 -22.94528 0 180200 -22.946979 -22.946979 -2.786761 8.9455887 -8.1168674 -9.1890042 -22.946979 0 180300 -22.94704 -22.94704 0.45886882 0.37393003 0.25667932 0.74599709 -22.94704 0 180400 -22.94704 -22.94704 -0.057716359 0.59000827 0.030658339 -0.79381569 -22.94704 0 180500 -22.94704 -22.94704 0.073385275 0.26274152 0.18112692 -0.22371262 -22.94704 0 180600 -22.94704 -22.94704 -0.0078823074 -0.02436295 -0.0086836309 0.0093996587 -22.94704 0 180700 -22.94704 -22.94704 0.0040869557 0.0078343641 0.0044931171 -6.6614065e-05 -22.94704 0 180800 -22.94704 -22.94704 -0.00014330196 4.4789515e-05 -8.2074658e-05 -0.00039262072 -22.94704 0 180863 -22.94704 -22.94704 1.0589243e-08 -4.7312465e-08 7.8132075e-08 9.4811957e-10 -22.94704 0 Loop time of 2.49408 on 1 procs for 724 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.945280409 -22.9470404484 -22.9470404484 Force two-norm initial, final = 0.269654 3.84171e-09 Force max component initial, final = 0.259005 8.04838e-10 Final line search alpha, max atom move = 0.5 4.02419e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9978 | 1.9978 | 1.9978 | 0.0 | 80.10 Neigh | 0.079018 | 0.079018 | 0.079018 | 0.0 | 3.17 Comm | 0.10085 | 0.10085 | 0.10085 | 0.0 | 4.04 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.04 Other | | 0.3152 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59622 ave 59622 max 59622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59622 Ave neighs/atom = 513.983 Neighbor list builds = 33 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 : 180863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180863 -22.933175 -22.933175 71.208903 -9.3356794 2.3743598 220.58803 -22.933175 0 180900 -22.934441 -22.934441 -9.296074 -15.060391 -23.452281 10.62445 -22.934441 0 181000 -22.934539 -22.934539 -0.028773132 0.015663739 -0.063507092 -0.038476043 -22.934539 0 181100 -22.934539 -22.934539 -0.20975673 0.082124966 -0.5440357 -0.16735947 -22.934539 0 181200 -22.934539 -22.934539 -0.17288071 -0.45489845 0.0072105059 -0.070954179 -22.934539 0 181300 -22.934539 -22.934539 1.642888e-05 -0.00082125359 0.0009206139 -5.007367e-05 -22.934539 0 181400 -22.934539 -22.934539 0.00014925889 -0.00030175821 0.00042644097 0.00032309393 -22.934539 0 181500 -22.934539 -22.934539 -7.6883091e-05 -0.00011035693 -1.2427611e-05 -0.00010786473 -22.934539 0 181600 -22.934539 -22.934539 -1.4533407e-06 -4.3669438e-06 9.8150197e-06 -9.808098e-06 -22.934539 0 181668 -22.934539 -22.934539 -3.6465539e-08 -4.115672e-08 -3.8261192e-08 -2.9978704e-08 -22.934539 0 Loop time of 2.66772 on 1 procs for 805 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 = -22.9331750506 -22.9345392155 -22.9345392155 Force two-norm initial, final = 0.238049 6.74845e-11 Force max component initial, final = 0.228881 4.27275e-11 Final line search alpha, max atom move = 1 4.27275e-11 Iterations, force evaluations = 805 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1406 | 2.1406 | 2.1406 | 0.0 | 80.24 Neigh | 0.087169 | 0.087169 | 0.087169 | 0.0 | 3.27 Comm | 0.12123 | 0.12123 | 0.12123 | 0.0 | 4.54 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.013314 | 0.013314 | 0.013314 | 0.0 | 0.50 Other | | 0.3052 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59551 ave 59551 max 59551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59551 Ave neighs/atom = 513.371 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 : 181668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181668 -22.923008 -22.923008 58.846421 -12.460407 2.2814392 186.71823 -22.923008 0 181700 -22.92394 -22.92394 -10.891758 13.884403 -28.536143 -18.023535 -22.92394 0 181800 -22.923999 -22.923999 0.16857834 0.059255911 0.32374674 0.12273237 -22.923999 0 181900 -22.924 -22.924 -0.083707882 0.39696026 0.11923505 -0.76731896 -22.924 0 182000 -22.924 -22.924 0.094446658 0.16225826 0.073459556 0.047622153 -22.924 0 182100 -22.924 -22.924 -1.5242381e-05 -0.0016800474 0.00076056982 0.00087375047 -22.924 0 182200 -22.924 -22.924 3.4020936e-05 -1.7075214e-05 1.9187472e-05 9.9950549e-05 -22.924 0 182300 -22.924 -22.924 2.8108507e-06 -4.3974288e-06 2.2361625e-06 1.0593818e-05 -22.924 0 182374 -22.924 -22.924 -4.5242582e-09 -1.6570601e-07 1.0965193e-07 4.2481308e-08 -22.924 0 Loop time of 2.48287 on 1 procs for 706 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9230081349 -22.9239996366 -22.9239996366 Force two-norm initial, final = 0.201738 9.46954e-09 Force max component initial, final = 0.193833 2.03429e-09 Final line search alpha, max atom move = 0.5 1.01714e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9697 | 1.9697 | 1.9697 | 0.0 | 79.33 Neigh | 0.074021 | 0.074021 | 0.074021 | 0.0 | 2.98 Comm | 0.12061 | 0.12061 | 0.12061 | 0.0 | 4.86 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.04 Other | | 0.3173 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 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 : 182374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182374 -22.914691 -22.914691 48.527556 -10.983185 2.4416972 154.12415 -22.914691 0 182400 -22.915326 -22.915326 -3.0631065 -4.2969441 -5.6874638 0.79508845 -22.915326 0 182500 -22.915373 -22.915373 0.88062953 1.5701637 -1.0057253 2.0774501 -22.915373 0 182600 -22.915374 -22.915374 0.011282165 -0.010545928 0.0013772697 0.043015153 -22.915374 0 182700 -22.915374 -22.915374 0.0045952247 -0.017915259 0.021435821 0.010265112 -22.915374 0 182742 -22.915374 -22.915374 -0.00022884995 3.7756897e-06 9.8062343e-05 -0.00078838789 -22.915374 0 Loop time of 1.29113 on 1 procs for 368 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9146906482 -22.9153736335 -22.9153736335 Force two-norm initial, final = 0.166511 1.76331e-06 Force max component initial, final = 0.160064 8.18776e-07 Final line search alpha, max atom move = 0.5 4.09388e-07 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0537 | 1.0537 | 1.0537 | 0.0 | 81.61 Neigh | 0.056338 | 0.056338 | 0.056338 | 0.0 | 4.36 Comm | 0.048013 | 0.048013 | 0.048013 | 0.0 | 3.72 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.04 Other | | 0.1324 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 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 : 182742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182742 -22.90814 -22.90814 36.851966 -11.272105 1.1874698 120.64053 -22.90814 0 182800 -22.90856 -22.90856 -0.10445672 -0.03390474 -0.585222 0.30575656 -22.90856 0 182900 -22.908568 -22.908568 0.37848183 0.18780783 0.60943138 0.33820628 -22.908568 0 183000 -22.908569 -22.908569 0.18794129 0.23844594 0.066387441 0.25899047 -22.908569 0 183100 -22.908569 -22.908569 0.019629401 0.010131563 0.040964571 0.0077920686 -22.908569 0 183200 -22.908569 -22.908569 -0.005632572 -0.047468934 0.013982535 0.016588683 -22.908569 0 183300 -22.908569 -22.908569 0.010225836 0.0096549809 0.011004134 0.010018394 -22.908569 0 183382 -22.908569 -22.908569 9.4659514e-05 0.00015869532 -0.00010361392 0.00022889715 -22.908569 0 Loop time of 1.76704 on 1 procs for 640 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 = -22.9081403347 -22.908568628 -22.908568628 Force two-norm initial, final = 0.13058 4.9045e-07 Force max component initial, final = 0.125335 2.37806e-07 Final line search alpha, max atom move = 1 2.37806e-07 Iterations, force evaluations = 640 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4812 | 1.4812 | 1.4812 | 0.0 | 83.82 Neigh | 0.086116 | 0.086116 | 0.086116 | 0.0 | 4.87 Comm | 0.039026 | 0.039026 | 0.039026 | 0.0 | 2.21 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.05 Other | | 0.1597 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59484 ave 59484 max 59484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59484 Ave neighs/atom = 512.793 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 : 183382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183382 -22.903281 -22.903281 26.740907 -9.1822048 0.34958835 89.055336 -22.903281 0 183400 -22.903486 -22.903486 -0.3531605 -4.603341 -1.10383 4.6476895 -22.903486 0 183500 -22.903518 -22.903518 -0.088466635 -0.049118407 -0.049281759 -0.16699974 -22.903518 0 183600 -22.903519 -22.903519 0.0029057452 -0.0034915066 -0.0059468159 0.018155558 -22.903519 0 183700 -22.903519 -22.903519 -1.5481774e-05 7.1036752e-06 -0.00020922333 0.00015567433 -22.903519 0 183738 -22.903519 -22.903519 -8.1923787e-08 -6.9378277e-08 1.2906629e-09 -1.7768375e-07 -22.903519 0 Loop time of 1.04173 on 1 procs for 356 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9032807942 -22.9035186827 -22.9035186827 Force two-norm initial, final = 0.0964876 1.78555e-08 Force max component initial, final = 0.0925478 4.41086e-09 Final line search alpha, max atom move = 0.5 2.20543e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7857 | 0.7857 | 0.7857 | 0.0 | 75.42 Neigh | 0.049229 | 0.049229 | 0.049229 | 0.0 | 4.73 Comm | 0.022817 | 0.022817 | 0.022817 | 0.0 | 2.19 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.05 Other | | 0.1834 | | | 17.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59524 ave 59524 max 59524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59524 Ave neighs/atom = 513.138 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 : 183738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183738 -22.900032 -22.900032 18.401553 -5.9218187 0.97752558 60.148951 -22.900032 0 183800 -22.900139 -22.900139 -1.5279374 -1.5016685 -4.272809 1.1906652 -22.900139 0 183900 -22.90014 -22.90014 0.21876338 0.65520819 -0.18490459 0.18598655 -22.90014 0 184000 -22.90014 -22.90014 0.02620912 0.063667077 -0.014091796 0.029052079 -22.90014 0 184100 -22.90014 -22.90014 -0.052811139 -0.051887988 -0.034787799 -0.07175763 -22.90014 0 184197 -22.90014 -22.90014 -1.6754232e-05 -4.685913e-06 -6.456769e-06 -3.9120015e-05 -22.90014 0 Loop time of 0.814485 on 1 procs for 459 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9000317528 -22.9001401446 -22.9001401446 Force two-norm initial, final = 0.0650841 1.56166e-07 Force max component initial, final = 0.062521 4.06629e-08 Final line search alpha, max atom move = 0.5 2.03314e-08 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69252 | 0.69252 | 0.69252 | 0.0 | 85.03 Neigh | 0.010064 | 0.010064 | 0.010064 | 0.0 | 1.24 Comm | 0.028447 | 0.028447 | 0.028447 | 0.0 | 3.49 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.07 Other | | 0.08275 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59516 ave 59516 max 59516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59516 Ave neighs/atom = 513.069 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 : 184197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184197 -22.898353 -22.898353 9.7386667 -2.1438876 0.8322282 30.527659 -22.898353 0 184200 -22.898357 -22.898357 11.627347 4.4920386 2.7301731 27.659829 -22.898357 0 184300 -22.898381 -22.898381 0.35744939 0.034721445 -0.093835739 1.1314625 -22.898381 0 184400 -22.898382 -22.898382 0.16252263 0.19705127 -0.13594178 0.4264584 -22.898382 0 184500 -22.898382 -22.898382 0.13914643 0.27150571 -0.096732081 0.24266565 -22.898382 0 184600 -22.898382 -22.898382 0.010643034 0.021510589 0.021014892 -0.010596379 -22.898382 0 184700 -22.898382 -22.898382 1.275816e-05 1.9840462e-05 4.6421008e-06 1.3791916e-05 -22.898382 0 184800 -22.898382 -22.898382 1.4606022e-07 1.0446203e-07 2.5581016e-07 7.7908477e-08 -22.898382 0 184900 -22.898382 -22.898382 -4.5163847e-10 -4.7909183e-10 8.2962775e-10 -1.7054513e-09 -22.898382 0 184903 -22.898382 -22.898382 -7.1419493e-11 1.5680828e-11 -1.0763344e-10 -1.2230587e-10 -22.898382 0 Loop time of 2.39639 on 1 procs for 706 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 = -22.8983531438 -22.8983822572 -22.8983822572 Force two-norm initial, final = 0.0330025 9.18991e-13 Force max component initial, final = 0.0317362 2.14142e-13 Final line search alpha, max atom move = 1 2.14142e-13 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9981 | 1.9981 | 1.9981 | 0.0 | 83.38 Neigh | 0.0079827 | 0.0079827 | 0.0079827 | 0.0 | 0.33 Comm | 0.080882 | 0.080882 | 0.080882 | 0.0 | 3.38 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.04 Other | | 0.3082 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 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 : 184903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184903 -22.898233 -22.898233 1.7295659 1.0110553 0.38563802 3.7920045 -22.898233 0 185000 -22.898233 -22.898233 -0.00090760742 -0.0026211772 -0.0002241131 0.00012246807 -22.898233 0 185100 -22.898233 -22.898233 -0.00086034622 -0.00065193927 -0.0011017047 -0.00082739471 -22.898233 0 185200 -22.898233 -22.898233 -1.724676e-05 2.8791361e-06 -3.190543e-05 -2.2713987e-05 -22.898233 0 185222 -22.898233 -22.898233 -7.2678298e-06 1.7149932e-05 -1.7903054e-05 -2.1050367e-05 -22.898233 0 Loop time of 1.02507 on 1 procs for 319 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 = -22.8982325397 -22.8982328607 -22.8982328607 Force two-norm initial, final = 0.00418114 3.39005e-08 Force max component initial, final = 0.00394244 2.18855e-08 Final line search alpha, max atom move = 1 2.18855e-08 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89774 | 0.89774 | 0.89774 | 0.0 | 87.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031116 | 0.031116 | 0.031116 | 0.0 | 3.04 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.04 Other | | 0.09571 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59550 ave 59550 max 59550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59550 Ave neighs/atom = 513.362 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 : 185222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185222 -22.899662 -22.899662 -8.0031461 1.6363814 -0.81287268 -24.832947 -22.899662 0 185300 -22.899681 -22.899681 0.19139297 -0.14052215 0.88420869 -0.16950763 -22.899681 0 185400 -22.899682 -22.899682 0.068087674 -0.061845573 0.021926502 0.24418209 -22.899682 0 185500 -22.899682 -22.899682 0.026792879 0.085330626 -0.062617547 0.057665558 -22.899682 0 185600 -22.899682 -22.899682 -0.00025662419 0.00015324298 -0.00039337788 -0.00052973767 -22.899682 0 185700 -22.899682 -22.899682 -0.00019874502 3.8532269e-05 -0.00033182138 -0.00030294594 -22.899682 0 185800 -22.899682 -22.899682 -0.00021349324 -0.00031684647 0.00025854528 -0.00058217853 -22.899682 0 185900 -22.899682 -22.899682 -4.0930242e-06 3.7967125e-06 -2.6842462e-06 -1.3391539e-05 -22.899682 0 186000 -22.899682 -22.899682 1.7776672e-07 1.8891174e-07 1.8861299e-07 1.5577542e-07 -22.899682 0 186080 -22.899682 -22.899682 -1.9577223e-08 -8.6997456e-09 -3.2059983e-08 -1.7971941e-08 -22.899682 0 Loop time of 2.81108 on 1 procs for 858 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 = -22.8996622555 -22.8996816989 -22.8996816989 Force two-norm initial, final = 0.0268079 3.96925e-11 Force max component initial, final = 0.0258184 3.33303e-11 Final line search alpha, max atom move = 1 3.33303e-11 Iterations, force evaluations = 858 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3688 | 2.3688 | 2.3688 | 0.0 | 84.27 Neigh | 0.0047259 | 0.0047259 | 0.0047259 | 0.0 | 0.17 Comm | 0.063855 | 0.063855 | 0.063855 | 0.0 | 2.27 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0012054 | 0.0012054 | 0.0012054 | 0.0 | 0.04 Other | | 0.3723 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59542 ave 59542 max 59542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59542 Ave neighs/atom = 513.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186080 -22.902653 -22.902653 -15.770753 5.0537679 -0.81491077 -51.551116 -22.902653 0 186100 -22.902727 -22.902727 -8.9422419 2.2824311 -14.939153 -14.170004 -22.902727 0 186200 -22.902739 -22.902739 0.085393221 0.12262522 0.096152142 0.037402301 -22.902739 0 186300 -22.902739 -22.902739 -0.032429222 -0.08798896 -0.0040644263 -0.0052342806 -22.902739 0 186400 -22.902739 -22.902739 4.9104146e-05 0.00028403327 -1.1398101e-05 -0.00012532273 -22.902739 0 186500 -22.902739 -22.902739 0.00010882568 -0.00017594867 0.00032911693 0.00017330877 -22.902739 0 186600 -22.902739 -22.902739 4.4440245e-06 8.749203e-07 7.89396e-06 4.5631933e-06 -22.902739 0 186663 -22.902739 -22.902739 -3.4044178e-07 -8.0159251e-07 3.4930019e-07 -5.69033e-07 -22.902739 0 Loop time of 1.91867 on 1 procs for 583 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 = -22.9026530763 -22.9027386129 -22.9027386129 Force two-norm initial, final = 0.0557719 1.18738e-09 Force max component initial, final = 0.0535933 8.33227e-10 Final line search alpha, max atom move = 1 8.33227e-10 Iterations, force evaluations = 583 1165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6619 | 1.6619 | 1.6619 | 0.0 | 86.62 Neigh | 0.019524 | 0.019524 | 0.019524 | 0.0 | 1.02 Comm | 0.05088 | 0.05088 | 0.05088 | 0.0 | 2.65 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.04 Other | | 0.1854 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59518 ave 59518 max 59518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59518 Ave neighs/atom = 513.086 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 : 186663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186663 -22.907252 -22.907252 -24.005995 6.592783 -0.90305808 -77.70771 -22.907252 0 186700 -22.90744 -22.90744 -4.0718141 -3.070711 1.1535194 -10.298251 -22.90744 0 186800 -22.907451 -22.907451 -0.0065193136 -0.0099204028 -0.010290253 0.00065271462 -22.907451 0 186900 -22.907451 -22.907451 0.0046617704 0.0016723609 0.0038049011 0.0085080493 -22.907451 0 187000 -22.907451 -22.907451 0.0001324681 0.00014809328 9.5742142e-05 0.00015356886 -22.907451 0 187100 -22.907451 -22.907451 8.1447501e-06 2.3115435e-05 -4.5723491e-06 5.8911648e-06 -22.907451 0 187200 -22.907451 -22.907451 -3.8855161e-07 7.3261993e-08 -4.187402e-07 -8.2017662e-07 -22.907451 0 187300 -22.907451 -22.907451 -2.4270106e-08 9.2919458e-09 -5.2160621e-08 -2.9941642e-08 -22.907451 0 187340 -22.907451 -22.907451 -8.8895875e-10 -4.0531829e-11 -2.3664309e-09 -2.5991357e-10 -22.907451 0 Loop time of 2.23107 on 1 procs for 677 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 = -22.907251949 -22.9074508726 -22.9074508726 Force two-norm initial, final = 0.0839943 3.1338e-12 Force max component initial, final = 0.0807754 2.4594e-12 Final line search alpha, max atom move = 1 2.4594e-12 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9132 | 1.9132 | 1.9132 | 0.0 | 85.75 Neigh | 0.041777 | 0.041777 | 0.041777 | 0.0 | 1.87 Comm | 0.08483 | 0.08483 | 0.08483 | 0.0 | 3.80 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.04 Other | | 0.1902 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59478 ave 59478 max 59478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59478 Ave neighs/atom = 512.741 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 : 187340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187340 -22.913529 -22.913529 -32.591966 7.9400722 -1.6642291 -104.05174 -22.913529 0 187400 -22.913882 -22.913882 -1.2486815 -1.9175256 -0.53589949 -1.2926194 -22.913882 0 187500 -22.913891 -22.913891 -0.11736372 0.81474675 -0.75892809 -0.4079098 -22.913891 0 187600 -22.913891 -22.913891 0.5405196 0.18549355 0.92903688 0.50702839 -22.913891 0 187700 -22.913891 -22.913891 -0.0060682548 0.040882497 -0.045711496 -0.013375766 -22.913891 0 187800 -22.913891 -22.913891 -0.0051021542 -0.0016099166 -0.0052093242 -0.0084872218 -22.913891 0 187900 -22.913891 -22.913891 -3.7823475e-06 -1.162794e-05 -1.5133694e-07 4.3223431e-07 -22.913891 0 187921 -22.913891 -22.913891 4.1500673e-06 -2.4111119e-06 2.4481465e-05 -9.6201516e-06 -22.913891 0 Loop time of 1.56266 on 1 procs for 581 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 = -22.9135291537 -22.9138914472 -22.9138914472 Force two-norm initial, final = 0.112388 4.03738e-08 Force max component initial, final = 0.108137 2.54364e-08 Final line search alpha, max atom move = 1 2.54364e-08 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2158 | 1.2158 | 1.2158 | 0.0 | 77.80 Neigh | 0.047408 | 0.047408 | 0.047408 | 0.0 | 3.03 Comm | 0.07188 | 0.07188 | 0.07188 | 0.0 | 4.60 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.05 Other | | 0.2266 | | | 14.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59462 ave 59462 max 59462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59462 Ave neighs/atom = 512.603 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 : 187921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187921 -22.921569 -22.921569 -40.119087 9.8061719 -1.6442611 -128.51917 -22.921569 0 188000 -22.922133 -22.922133 -0.72386532 0.66224348 -1.8529679 -0.98087154 -22.922133 0 188100 -22.922139 -22.922139 -0.07143663 -0.095667844 -0.061898683 -0.056743363 -22.922139 0 188200 -22.922139 -22.922139 -0.0063363969 -0.008778192 -0.0045529637 -0.005678035 -22.922139 0 188276 -22.922139 -22.922139 1.463376e-06 9.5271314e-06 -1.1417318e-06 -3.9952716e-06 -22.922139 0 Loop time of 1.16955 on 1 procs for 355 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9215690282 -22.9221393919 -22.9221393919 Force two-norm initial, final = 0.138905 2.05872e-07 Force max component initial, final = 0.133529 5.79475e-08 Final line search alpha, max atom move = 0.5 2.89738e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98314 | 0.98314 | 0.98314 | 0.0 | 84.06 Neigh | 0.053954 | 0.053954 | 0.053954 | 0.0 | 4.61 Comm | 0.03649 | 0.03649 | 0.03649 | 0.0 | 3.12 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.04 Other | | 0.09543 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59462 ave 59462 max 59462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59462 Ave neighs/atom = 512.603 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 : 188276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188276 -22.931449 -22.931449 -49.049845 9.2748639 -2.3148981 -154.1095 -22.931449 0 188300 -22.932175 -22.932175 6.7349574 1.9157729 10.151742 8.1373572 -22.932175 0 188400 -22.93228 -22.93228 0.13177856 -0.57212758 0.39002506 0.5774382 -22.93228 0 188500 -22.932281 -22.932281 -0.68223757 -0.66969706 -0.96020275 -0.41681289 -22.932281 0 188600 -22.932281 -22.932281 -0.15827714 0.057285387 -0.098162133 -0.43395468 -22.932281 0 188700 -22.932281 -22.932281 -0.046275036 -0.012313725 -0.049908956 -0.076602426 -22.932281 0 188800 -22.932281 -22.932281 -0.0010507523 0.00085973227 -0.00050711657 -0.0035048727 -22.932281 0 188900 -22.932281 -22.932281 -0.00037028278 0.0010136131 -0.0022149479 9.0486439e-05 -22.932281 0 188987 -22.932281 -22.932281 5.58471e-07 6.6744444e-06 -2.5575967e-05 2.0576936e-05 -22.932281 0 Loop time of 1.67889 on 1 procs for 711 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9314487795 -22.9322810021 -22.9322810021 Force two-norm initial, final = 0.166376 8.38952e-08 Force max component initial, final = 0.160062 2.65541e-08 Final line search alpha, max atom move = 0.5 1.3277e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3824 | 1.3824 | 1.3824 | 0.0 | 82.34 Neigh | 0.033419 | 0.033419 | 0.033419 | 0.0 | 1.99 Comm | 0.078859 | 0.078859 | 0.078859 | 0.0 | 4.70 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.06 Other | | 0.183 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59541 ave 59541 max 59541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59541 Ave neighs/atom = 513.284 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 : 188987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188987 -22.943239 -22.943239 -56.947909 8.8098736 -1.9713406 -177.68226 -22.943239 0 189000 -22.94414 -22.94414 -10.500926 -7.8330289 -10.637988 -13.031762 -22.94414 0 189100 -22.944367 -22.944367 0.96726514 -2.9546726 4.7506081 1.1058599 -22.944367 0 189200 -22.944371 -22.944371 0.14858823 0.10577847 0.25524833 0.084737901 -22.944371 0 189300 -22.944371 -22.944371 0.065480544 0.098897412 0.14825594 -0.05071172 -22.944371 0 189400 -22.944371 -22.944371 0.067804361 0.11860653 0.072335806 0.012470743 -22.944371 0 189500 -22.944371 -22.944371 -0.0050271613 0.0073736163 -0.010459647 -0.011995454 -22.944371 0 189600 -22.944371 -22.944371 0.025412848 0.039121707 -0.0061704649 0.043287301 -22.944371 0 189700 -22.944371 -22.944371 2.5125817e-05 0.00027752211 -0.00076415109 0.00056200643 -22.944371 0 189757 -22.944371 -22.944371 1.5174998e-05 2.6443166e-05 5.7336995e-06 1.3348128e-05 -22.944371 0 Loop time of 2.20335 on 1 procs for 770 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9432390413 -22.944371364 -22.944371364 Force two-norm initial, final = 0.191775 3.04925e-07 Force max component initial, final = 0.184469 9.27751e-08 Final line search alpha, max atom move = 0.5 4.63876e-08 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6794 | 1.6794 | 1.6794 | 0.0 | 76.22 Neigh | 0.087388 | 0.087388 | 0.087388 | 0.0 | 3.97 Comm | 0.079982 | 0.079982 | 0.079982 | 0.0 | 3.63 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.05 Other | | 0.3554 | | | 16.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 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 : 189757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189757 -22.956957 -22.956957 -64.989185 6.2883129 -1.8359741 -199.41989 -22.956957 0 189800 -22.958331 -22.958331 7.8625013 1.2421069 9.3018928 13.043504 -22.958331 0 189900 -22.958421 -22.958421 -0.65076908 -0.16356681 -1.6617666 -0.12697377 -22.958421 0 190000 -22.958422 -22.958422 -0.049971009 -0.25122537 -0.067195485 0.16850783 -22.958422 0 190100 -22.958422 -22.958422 -0.028713172 0.025211802 0.014967006 -0.12631832 -22.958422 0 190200 -22.958422 -22.958422 -0.0085002361 0.0025699787 -0.0014100388 -0.026660648 -22.958422 0 190207 -22.958422 -22.958422 -7.6300074e-05 -0.00076235196 8.3013943e-05 0.00045043779 -22.958422 0 Loop time of 1.61543 on 1 procs for 450 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.95695694 -22.9584222932 -22.9584222932 Force two-norm initial, final = 0.21516 1.60509e-06 Force max component initial, final = 0.206939 7.90611e-07 Final line search alpha, max atom move = 0.5 3.95305e-07 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2691 | 1.2691 | 1.2691 | 0.0 | 78.56 Neigh | 0.10162 | 0.10162 | 0.10162 | 0.0 | 6.29 Comm | 0.087169 | 0.087169 | 0.087169 | 0.0 | 5.40 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.04 Other | | 0.1567 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 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 : 190207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190207 -22.972515 -22.972515 -70.864582 3.9685956 0.13219341 -216.69453 -22.972515 0 190300 -22.974266 -22.974266 4.9207996 7.7253946 2.568535 4.4684693 -22.974266 0 190400 -22.974285 -22.974285 0.75765398 0.88374854 0.74171695 0.64749645 -22.974285 0 190500 -22.974286 -22.974286 -0.087436567 -0.46563862 -0.039485148 0.24281407 -22.974286 0 190600 -22.974286 -22.974286 0.004558748 0.021545387 0.0058102094 -0.013679352 -22.974286 0 190700 -22.974286 -22.974286 0.0073114596 0.0089415897 -0.0032621486 0.016254938 -22.974286 0 190783 -22.974286 -22.974286 -0.0023391719 -0.007864756 -0.002215516 0.0030627561 -22.974286 0 Loop time of 1.81723 on 1 procs for 576 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 = -22.972514895 -22.9742859622 -22.9742859622 Force two-norm initial, final = 0.23386 1.20908e-05 Force max component initial, final = 0.224744 8.15141e-06 Final line search alpha, max atom move = 1 8.15141e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.447 | 1.447 | 1.447 | 0.0 | 79.63 Neigh | 0.12676 | 0.12676 | 0.12676 | 0.0 | 6.98 Comm | 0.079957 | 0.079957 | 0.079957 | 0.0 | 4.40 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.02 Modify | 0.01302 | 0.01302 | 0.01302 | 0.0 | 0.72 Other | | 0.1502 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 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 : 190783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190783 -22.989539 -22.989539 -75.886997 -2.2131712 2.3300596 -227.77788 -22.989539 0 190800 -22.991224 -22.991224 2.1971832 1.2594812 4.1824197 1.1496488 -22.991224 0 190900 -22.991532 -22.991532 -0.45169431 -0.14355929 0.047288278 -1.2588119 -22.991532 0 191000 -22.991536 -22.991536 -0.047619806 -0.12082156 -0.065585063 0.043547202 -22.991536 0 191100 -22.991537 -22.991537 0.19034431 0.19292081 0.16209187 0.21602024 -22.991537 0 191200 -22.991537 -22.991537 -0.011478892 -0.012404786 -0.012086007 -0.009945884 -22.991537 0 191300 -22.991537 -22.991537 0.0020983346 0.00013969411 0.0028006756 0.0033546341 -22.991537 0 191400 -22.991537 -22.991537 0.00031707996 0.0005135905 -0.00025569167 0.00069334105 -22.991537 0 191500 -22.991537 -22.991537 7.0190944e-05 -0.0028543353 0.0029085479 0.00015636016 -22.991537 0 191600 -22.991537 -22.991537 2.7317736e-06 4.5300777e-05 -3.7602907e-06 -3.3345165e-05 -22.991537 0 191700 -22.991537 -22.991537 -1.3568014e-06 -1.3362175e-06 -1.8149726e-06 -9.192141e-07 -22.991537 0 191800 -22.991537 -22.991537 2.7961426e-07 -2.6550059e-07 5.8365569e-07 5.2068769e-07 -22.991537 0 191900 -22.991537 -22.991537 -7.7495518e-08 -1.0422883e-07 -1.3109813e-07 2.8404116e-09 -22.991537 0 192000 -22.991537 -22.991537 -2.5361721e-08 -1.09014e-07 1.9269265e-08 1.3659575e-08 -22.991537 0 192100 -22.991537 -22.991537 -3.6080934e-08 -2.5909474e-08 -9.2655726e-09 -7.3067754e-08 -22.991537 0 192173 -22.991537 -22.991537 3.0250299e-08 -1.1219767e-08 2.7514211e-08 7.4456453e-08 -22.991537 0 Loop time of 4.00537 on 1 procs for 1390 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 = -22.9895390586 -22.9915366592 -22.9915366592 Force two-norm initial, final = 0.245953 8.45735e-11 Force max component initial, final = 0.236104 7.71827e-11 Final line search alpha, max atom move = 1 7.71827e-11 Iterations, force evaluations = 1390 2776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4036 | 3.4036 | 3.4036 | 0.0 | 84.97 Neigh | 0.044549 | 0.044549 | 0.044549 | 0.0 | 1.11 Comm | 0.11948 | 0.11948 | 0.11948 | 0.0 | 2.98 Output | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.01 Modify | 0.0019305 | 0.0019305 | 0.0019305 | 0.0 | 0.05 Other | | 0.4354 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 192173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192173 -23.007243 -23.007243 -77.164316 -9.8911613 5.9802786 -227.58207 -23.007243 0 192200 -23.009085 -23.009085 -4.9532505 -3.4434813 -5.0835213 -6.3327488 -23.009085 0 192300 -23.009273 -23.009273 1.0750268 4.1320485 -0.52835722 -0.37861073 -23.009273 0 192400 -23.009276 -23.009276 0.72460327 0.70143567 0.77327007 0.69910405 -23.009276 0 192500 -23.009277 -23.009277 0.095554912 0.13583382 -0.128433 0.27926391 -23.009277 0 192600 -23.009277 -23.009277 0.0052755607 0.0045963383 0.0075825211 0.0036478225 -23.009277 0 192700 -23.009277 -23.009277 9.2724799e-05 0.00012790374 0.00016782257 -1.7551913e-05 -23.009277 0 192800 -23.009277 -23.009277 1.2423629e-08 2.8238352e-06 -2.2457557e-06 -5.4080859e-07 -23.009277 0 192900 -23.009277 -23.009277 -1.2622096e-08 -1.3159231e-08 -2.1260822e-08 -3.446234e-09 -23.009277 0 192937 -23.009277 -23.009277 1.4649709e-09 3.3289327e-09 1.2062236e-09 -1.4024361e-10 -23.009277 0 Loop time of 2.61193 on 1 procs for 764 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.007243146 -23.0092766461 -23.0092766461 Force two-norm initial, final = 0.246188 3.82463e-12 Force max component initial, final = 0.235762 3.4462e-12 Final line search alpha, max atom move = 1 3.4462e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1092 | 2.1092 | 2.1092 | 0.0 | 80.75 Neigh | 0.037117 | 0.037117 | 0.037117 | 0.0 | 1.42 Comm | 0.088038 | 0.088038 | 0.088038 | 0.0 | 3.37 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.04 Other | | 0.3763 | | | 14.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 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 : 192937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192937 -23.02427 -23.02427 -73.321026 -19.990873 11.370501 -211.34271 -23.02427 0 193000 -23.026 -23.026 -2.3548516 -5.5501121 -6.6202704 5.1058278 -23.026 0 193100 -23.026038 -23.026038 0.050129514 0.10983199 -0.19684765 0.23740419 -23.026038 0 193200 -23.026038 -23.026038 0.092188146 0.42176722 -0.34950096 0.20429817 -23.026038 0 193300 -23.026039 -23.026039 -0.010904892 -0.14541278 0.18697549 -0.074277387 -23.026039 0 193400 -23.026039 -23.026039 0.0049540248 -0.010134245 0.026176582 -0.0011802622 -23.026039 0 193500 -23.026039 -23.026039 7.9033052e-05 -6.5384437e-05 0.00017858241 0.00012390119 -23.026039 0 193600 -23.026039 -23.026039 -1.5538847e-05 -2.6680215e-05 -3.6625256e-06 -1.62738e-05 -23.026039 0 193643 -23.026039 -23.026039 2.3286184e-09 3.549613e-07 -4.1497975e-07 6.7004305e-08 -23.026039 0 Loop time of 2.5059 on 1 procs for 706 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.024269983 -23.0260386322 -23.0260386322 Force two-norm initial, final = 0.229712 2.13572e-09 Force max component initial, final = 0.218813 4.29422e-10 Final line search alpha, max atom move = 0.5 2.14711e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0564 | 2.0564 | 2.0564 | 0.0 | 82.06 Neigh | 0.11638 | 0.11638 | 0.11638 | 0.0 | 4.64 Comm | 0.1247 | 0.1247 | 0.1247 | 0.0 | 4.98 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.04 Other | | 0.2073 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 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 : 193643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193643 -23.038602 -23.038602 -60.574804 -30.578071 20.142252 -171.28859 -23.038602 0 193700 -23.039718 -23.039718 -5.3027175 -3.8087118 -7.4904987 -4.608942 -23.039718 0 193800 -23.039763 -23.039763 -0.66964835 -0.32463566 -0.30791985 -1.3763895 -23.039763 0 193900 -23.039763 -23.039763 0.30096787 0.52949741 0.31928634 0.054119846 -23.039763 0 194000 -23.039764 -23.039764 0.0081358126 -0.024819947 -0.018441169 0.067668554 -23.039764 0 194100 -23.039764 -23.039764 0.013789204 0.0079637027 0.015709826 0.017694083 -23.039764 0 194200 -23.039764 -23.039764 5.2370927e-06 0.00016709753 -0.00025365557 0.00010226932 -23.039764 0 194300 -23.039764 -23.039764 -4.7292942e-05 -3.4793703e-05 -6.3784913e-05 -4.330021e-05 -23.039764 0 194388 -23.039764 -23.039764 2.073212e-07 -2.8870608e-08 1.6240149e-06 -9.7318067e-07 -23.039764 0 Loop time of 2.92444 on 1 procs for 745 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0386021204 -23.0397636192 -23.0397636192 Force two-norm initial, final = 0.189208 1.98494e-09 Force max component initial, final = 0.177251 1.67975e-09 Final line search alpha, max atom move = 1 1.67975e-09 Iterations, force evaluations = 745 1489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4431 | 2.4431 | 2.4431 | 0.0 | 83.54 Neigh | 0.10448 | 0.10448 | 0.10448 | 0.0 | 3.57 Comm | 0.062935 | 0.062935 | 0.062935 | 0.0 | 2.15 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.04 Other | | 0.3126 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 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 : 194388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194388 -23.047915 -23.047915 -39.914509 -40.78535 30.123767 -109.08194 -23.047915 0 194400 -23.048289 -23.048289 -5.2462054 6.9102662 -12.427115 -10.221768 -23.048289 0 194500 -23.048376 -23.048376 0.21880882 -0.0791823 0.79610234 -0.060493573 -23.048376 0 194600 -23.048377 -23.048377 -0.058394537 0.040996306 -0.21732043 0.0011405115 -23.048377 0 194700 -23.048377 -23.048377 0.0059125691 0.0047289754 -0.00083325351 0.013841986 -23.048377 0 194743 -23.048377 -23.048377 -6.5095465e-07 3.0626427e-05 1.0495477e-05 -4.3074768e-05 -23.048377 0 Loop time of 1.41222 on 1 procs for 355 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0479153947 -23.0483767573 -23.0483767573 Force two-norm initial, final = 0.129195 4.30179e-07 Force max component initial, final = 0.112834 1.08481e-07 Final line search alpha, max atom move = 0.5 5.42406e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2003 | 1.2003 | 1.2003 | 0.0 | 84.99 Neigh | 0.04258 | 0.04258 | 0.04258 | 0.0 | 3.02 Comm | 0.058945 | 0.058945 | 0.058945 | 0.0 | 4.17 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.04 Other | | 0.1098 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 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 : 194743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194743 -23.050782 -23.050782 -13.229175 -47.834046 41.117723 -32.971201 -23.050782 0 194800 -23.050825 -23.050825 -0.55815009 -0.96582809 0.6257731 -1.3343953 -23.050825 0 194900 -23.050826 -23.050826 0.63631555 1.0608602 0.25271437 0.5953721 -23.050826 0 195000 -23.050826 -23.050826 -0.086744411 -0.078700822 0.084671291 -0.2662037 -23.050826 0 195100 -23.050826 -23.050826 0.15197888 0.048691721 0.27059872 0.13664619 -23.050826 0 195200 -23.050826 -23.050826 -0.0017798113 -0.005816336 0.0096160137 -0.0091391118 -23.050826 0 195300 -23.050826 -23.050826 -4.553391e-05 4.6510706e-05 -4.3296357e-06 -0.0001787828 -23.050826 0 195395 -23.050826 -23.050826 1.1439394e-06 8.9332841e-07 1.2281458e-06 1.3103441e-06 -23.050826 0 Loop time of 2.57976 on 1 procs for 652 steps with 116 atoms 41.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0507815626 -23.0508263861 -23.0508263861 Force two-norm initial, final = 0.074272 2.1415e-09 Force max component initial, final = 0.0494669 1.35509e-09 Final line search alpha, max atom move = 1 1.35509e-09 Iterations, force evaluations = 652 1303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0638 | 2.0638 | 2.0638 | 0.0 | 80.00 Neigh | 0.026189 | 0.026189 | 0.026189 | 0.0 | 1.02 Comm | 0.066004 | 0.066004 | 0.066004 | 0.0 | 2.56 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.04 Other | | 0.4226 | | | 16.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195395 -23.047589 -23.047589 14.869279 -47.881242 48.653557 43.835521 -23.047589 0 195400 -23.047637 -23.047637 -8.6314315 -31.001465 46.233903 -41.126733 -23.047637 0 195500 -23.047668 -23.047668 0.14597413 0.12024102 0.18766504 0.13001634 -23.047668 0 195600 -23.047668 -23.047668 0.122056 0.20283099 0.23818178 -0.074844788 -23.047668 0 195700 -23.047668 -23.047668 0.0077819143 0.01445417 0.0077767712 0.0011148014 -23.047668 0 195750 -23.047668 -23.047668 3.6292979e-06 1.2013908e-05 -1.2796399e-06 1.536252e-07 -23.047668 0 Loop time of 1.51403 on 1 procs for 355 steps with 116 atoms 39.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0475886807 -23.0476682311 -23.0476682311 Force two-norm initial, final = 0.0850895 1.17509e-06 Force max component initial, final = 0.0503104 2.32479e-07 Final line search alpha, max atom move = 0.5 1.16239e-07 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2683 | 1.2683 | 1.2683 | 0.0 | 83.77 Neigh | 0.015088 | 0.015088 | 0.015088 | 0.0 | 1.00 Comm | 0.056997 | 0.056997 | 0.056997 | 0.0 | 3.76 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.03 Other | | 0.173 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59906 ave 59906 max 59906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59906 Ave neighs/atom = 516.431 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195750 -23.039629 -23.039629 39.221695 7.7173913 2.3035881 107.64411 -23.039629 0 195800 -23.04 -23.04 0.089855122 -5.0412784 10.998231 -5.6873872 -23.04 0 195900 -23.040015 -23.040015 0.14322478 -0.73601733 1.338787 -0.17309531 -23.040015 0 196000 -23.040016 -23.040016 0.19821164 0.030290219 0.11721463 0.44713006 -23.040016 0 196100 -23.040017 -23.040017 -0.003030318 0.099662534 0.010057353 -0.11881084 -23.040017 0 196200 -23.040017 -23.040017 0.0058312863 0.00045138795 0.0049758676 0.012066603 -23.040017 0 196300 -23.040017 -23.040017 -0.00019350605 -0.00017570239 -0.00017262542 -0.00023219033 -23.040017 0 196400 -23.040017 -23.040017 8.8178266e-05 0.00017732118 5.3461042e-05 3.3752578e-05 -23.040017 0 196473 -23.040017 -23.040017 -3.9550904e-08 -1.0859723e-08 -3.9851907e-08 -6.7941081e-08 -23.040017 0 Loop time of 2.62931 on 1 procs for 723 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0396291955 -23.0400165867 -23.0400165867 Force two-norm initial, final = 0.116759 3.97246e-10 Force max component initial, final = 0.111319 8.1623e-11 Final line search alpha, max atom move = 0.5 4.08115e-11 Iterations, force evaluations = 723 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2414 | 2.2414 | 2.2414 | 0.0 | 85.25 Neigh | 0.036831 | 0.036831 | 0.036831 | 0.0 | 1.40 Comm | 0.084524 | 0.084524 | 0.084524 | 0.0 | 3.21 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.0012138 | 0.0012138 | 0.0012138 | 0.0 | 0.05 Other | | 0.2651 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 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 : 196473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196473 -23.031344 -23.031344 41.289971 -40.041461 45.817122 118.09425 -23.031344 0 196500 -23.03177 -23.03177 -2.7518506 -3.6176447 -2.1719893 -2.4659179 -23.03177 0 196600 -23.031813 -23.031813 -0.17256565 -0.13725506 0.13063184 -0.51107373 -23.031813 0 196700 -23.031813 -23.031813 -0.33327715 0.15043088 -0.26786133 -0.88240102 -23.031813 0 196800 -23.031814 -23.031814 -0.53186182 -0.54835444 -0.61815717 -0.42907383 -23.031814 0 196900 -23.031814 -23.031814 -0.027886822 0.027516272 -0.15087505 0.039698309 -23.031814 0 197000 -23.031814 -23.031814 -0.00022986685 0.00022732256 -0.000706085 -0.0002108381 -23.031814 0 197041 -23.031814 -23.031814 0.0028699671 0.00063160334 0.0046837101 0.0032945879 -23.031814 0 Loop time of 1.48224 on 1 procs for 568 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 = -23.0313436171 -23.0318143554 -23.0318143554 Force two-norm initial, final = 0.14247 5.97645e-06 Force max component initial, final = 0.122154 4.84522e-06 Final line search alpha, max atom move = 1 4.84522e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2127 | 1.2127 | 1.2127 | 0.0 | 81.82 Neigh | 0.084176 | 0.084176 | 0.084176 | 0.0 | 5.68 Comm | 0.032964 | 0.032964 | 0.032964 | 0.0 | 2.22 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.05 Other | | 0.1516 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 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 : 197041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197041 -23.021677 -23.021677 47.911253 -36.540216 42.719301 137.55467 -23.021677 0 197100 -23.022285 -23.022285 -0.81743881 -1.0192722 -1.0846627 -0.34838155 -23.022285 0 197200 -23.022305 -23.022305 0.16749465 0.59016789 0.48783907 -0.57552301 -23.022305 0 197300 -23.022305 -23.022305 -0.024779703 -0.077446984 0.0357157 -0.032607824 -23.022305 0 197400 -23.022305 -23.022305 -0.0198638 -0.03150423 -0.061466577 0.033379408 -23.022305 0 197500 -23.022305 -23.022305 -0.00039304063 -0.024838884 -0.015579163 0.039238925 -23.022305 0 197600 -23.022305 -23.022305 0.00467577 -0.0037987855 -0.0012379075 0.019064003 -23.022305 0 197700 -23.022305 -23.022305 0.0062901047 0.0054300495 0.0015281306 0.011912134 -23.022305 0 197786 -23.022305 -23.022305 8.4680294e-05 3.9393821e-05 0.00015353746 6.1109599e-05 -23.022305 0 Loop time of 2.51398 on 1 procs for 745 steps with 116 atoms 43.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0216770496 -23.0223051876 -23.0223051876 Force two-norm initial, final = 0.159905 3.4755e-07 Force max component initial, final = 0.142317 1.58883e-07 Final line search alpha, max atom move = 0.5 7.94414e-08 Iterations, force evaluations = 745 1489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1625 | 2.1625 | 2.1625 | 0.0 | 86.02 Neigh | 0.076856 | 0.076856 | 0.076856 | 0.0 | 3.06 Comm | 0.066991 | 0.066991 | 0.066991 | 0.0 | 2.66 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.04 Other | | 0.2065 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59850 ave 59850 max 59850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59850 Ave neighs/atom = 515.948 Neighbor list builds = 31 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 : 197786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197786 -23.012308 -23.012308 48.527265 -30.822015 37.372852 139.03096 -23.012308 0 197800 -23.012809 -23.012809 0.40006281 -12.119858 -3.8870895 17.207136 -23.012809 0 197900 -23.012923 -23.012923 -0.51550085 -2.3826647 -1.6223262 2.4584883 -23.012923 0 198000 -23.012925 -23.012925 -0.043586484 -0.23296033 0.021238634 0.080962247 -23.012925 0 198100 -23.012925 -23.012925 -0.018347879 -0.089689678 0.0073258508 0.027320189 -23.012925 0 198200 -23.012925 -23.012925 0.0011149263 -0.00086041781 -0.0015795002 0.0057846969 -23.012925 0 198250 -23.012925 -23.012925 3.7593153e-05 0.00012478363 -4.2753148e-06 -7.7288566e-06 -23.012925 0 Loop time of 1.57225 on 1 procs for 464 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0123081133 -23.0129249923 -23.0129249923 Force two-norm initial, final = 0.158472 2.82349e-07 Force max component initial, final = 0.143886 1.29194e-07 Final line search alpha, max atom move = 0.5 6.45971e-08 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3043 | 1.3043 | 1.3043 | 0.0 | 82.96 Neigh | 0.094115 | 0.094115 | 0.094115 | 0.0 | 5.99 Comm | 0.06277 | 0.06277 | 0.06277 | 0.0 | 3.99 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.03 Other | | 0.1104 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59780 ave 59780 max 59780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59780 Ave neighs/atom = 515.345 Neighbor list builds = 33 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 : 198250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198250 -23.004075 -23.004075 43.449003 -24.728592 31.310314 123.76529 -23.004075 0 198300 -23.004543 -23.004543 -1.0333718 -3.1339118 -3.1604427 3.194239 -23.004543 0 198400 -23.004566 -23.004566 -0.18184795 -0.32183751 0.052992164 -0.27669851 -23.004566 0 198500 -23.004566 -23.004566 -0.050356682 -0.012325741 -0.028833557 -0.10991075 -23.004566 0 198600 -23.004566 -23.004566 -0.005588032 -0.013962744 -0.0017785167 -0.0010228353 -23.004566 0 198700 -23.004566 -23.004566 -0.026576083 -0.045183613 -0.016172743 -0.018371894 -23.004566 0 198800 -23.004566 -23.004566 -0.0097193483 -0.020343336 -0.021849736 0.013035027 -23.004566 0 198864 -23.004566 -23.004566 0.0057498775 0.0017766986 0.0010257458 0.014447188 -23.004566 0 Loop time of 2.52811 on 1 procs for 614 steps with 116 atoms 38.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0040745622 -23.00456622 -23.00456622 Force two-norm initial, final = 0.140078 1.61592e-05 Force max component initial, final = 0.128124 1.49555e-05 Final line search alpha, max atom move = 1 1.49555e-05 Iterations, force evaluations = 614 1227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0494 | 2.0494 | 2.0494 | 0.0 | 81.07 Neigh | 0.094116 | 0.094116 | 0.094116 | 0.0 | 3.72 Comm | 0.086833 | 0.086833 | 0.086833 | 0.0 | 3.43 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.03 Other | | 0.2968 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59796 ave 59796 max 59796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59796 Ave neighs/atom = 515.483 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 : 198864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198864 -22.997399 -22.997399 36.270272 -18.211016 24.697582 102.32425 -22.997399 0 198900 -22.997712 -22.997712 -0.28102102 3.1138066 -1.0810471 -2.8758226 -22.997712 0 199000 -22.997732 -22.997732 0.098557243 -0.075931659 0.030147724 0.34145566 -22.997732 0 199100 -22.997732 -22.997732 -0.1855261 -0.24130728 -0.30417296 -0.011098076 -22.997732 0 199200 -22.997732 -22.997732 -0.022502031 -0.013088716 -0.0011024065 -0.053314971 -22.997732 0 199300 -22.997732 -22.997732 0.0013003439 0.0012273629 0.0012444774 0.0014291914 -22.997732 0 199400 -22.997732 -22.997732 -0.0012470554 -0.0028468413 -0.0026716275 0.0017773027 -22.997732 0 199500 -22.997732 -22.997732 -3.2198217e-05 7.6606963e-06 2.1857826e-06 -0.00010644113 -22.997732 0 199600 -22.997732 -22.997732 -1.9312491e-06 -4.3478453e-06 1.1667793e-07 -1.5625799e-06 -22.997732 0 199671 -22.997732 -22.997732 -2.4318102e-07 1.2852657e-08 -3.2778475e-07 -4.1461096e-07 -22.997732 0 Loop time of 2.79329 on 1 procs for 807 steps with 116 atoms 42.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9973993783 -22.9977320117 -22.9977320117 Force two-norm initial, final = 0.115022 8.04201e-10 Force max component initial, final = 0.105956 4.29318e-10 Final line search alpha, max atom move = 1 4.29318e-10 Iterations, force evaluations = 807 1611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3279 | 2.3279 | 2.3279 | 0.0 | 83.34 Neigh | 0.033228 | 0.033228 | 0.033228 | 0.0 | 1.19 Comm | 0.12343 | 0.12343 | 0.12343 | 0.0 | 4.42 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.03 Other | | 0.3076 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59780 ave 59780 max 59780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59780 Ave neighs/atom = 515.345 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 : 199671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199671 -22.992516 -22.992516 26.161219 -13.869635 17.562429 74.790864 -22.992516 0 199700 -22.992682 -22.992682 7.8292472 16.208429 7.9624083 -0.68309585 -22.992682 0 199800 -22.992697 -22.992697 0.26062865 0.2988867 0.012987984 0.47001127 -22.992697 0 199900 -22.992697 -22.992697 -0.036536347 -0.10658785 -0.14617066 0.14314946 -22.992697 0 200000 -22.992697 -22.992697 -0.011016774 -0.0032762231 -0.014838331 -0.014935767 -22.992697 0 200100 -22.992697 -22.992697 -0.00022188835 -0.00032371601 9.1265066e-05 -0.0004332141 -22.992697 0 200200 -22.992697 -22.992697 3.3312792e-08 4.8896504e-08 2.3232176e-08 2.7809697e-08 -22.992697 0 200298 -22.992697 -22.992697 1.9101256e-09 3.2719539e-09 3.0552011e-09 -5.9677821e-10 -22.992697 0 Loop time of 2.2908 on 1 procs for 627 steps with 116 atoms 41.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9925157272 -22.9926965688 -22.9926965688 Force two-norm initial, final = 0.0840789 4.73574e-12 Force max component initial, final = 0.0774633 3.38956e-12 Final line search alpha, max atom move = 1 3.38956e-12 Iterations, force evaluations = 627 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9225 | 1.9225 | 1.9225 | 0.0 | 83.92 Neigh | 0.013111 | 0.013111 | 0.013111 | 0.0 | 0.57 Comm | 0.12706 | 0.12706 | 0.12706 | 0.0 | 5.55 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.03 Other | | 0.2272 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59740 ave 59740 max 59740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59740 Ave neighs/atom = 515 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 : 200298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200298 -22.98951 -22.98951 15.828667 -8.7156472 10.199332 46.002315 -22.98951 0 200300 -22.989514 -22.989514 1.1260055 7.4843891 3.8615215 -7.967894 -22.989514 0 200400 -22.989579 -22.989579 0.33086853 0.5938082 0.35362161 0.045175773 -22.989579 0 200500 -22.989579 -22.989579 -0.01394094 -0.044639384 0.010298494 -0.0074819295 -22.989579 0 200600 -22.989579 -22.989579 -0.00034431054 -4.4744521e-05 0.00043188705 -0.0014200742 -22.989579 0 200700 -22.989579 -22.989579 1.335224e-06 3.1281658e-06 -5.7257359e-07 1.4500799e-06 -22.989579 0 200800 -22.989579 -22.989579 3.3975156e-09 -8.2500951e-09 -4.3761396e-08 6.2204038e-08 -22.989579 0 200853 -22.989579 -22.989579 -3.0103252e-10 -5.5412724e-10 -2.7706201e-10 -7.1908297e-11 -22.989579 0 Loop time of 1.95551 on 1 procs for 555 steps with 116 atoms 41.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9895097997 -22.989579271 -22.989579271 Force two-norm initial, final = 0.05162 1.06244e-12 Force max component initial, final = 0.0476541 5.74096e-13 Final line search alpha, max atom move = 1 5.74096e-13 Iterations, force evaluations = 555 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6781 | 1.6781 | 1.6781 | 0.0 | 85.82 Neigh | 0.015889 | 0.015889 | 0.015889 | 0.0 | 0.81 Comm | 0.053679 | 0.053679 | 0.053679 | 0.0 | 2.75 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.04 Other | | 0.207 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59708 ave 59708 max 59708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59708 Ave neighs/atom = 514.724 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 : 200853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200853 -22.988424 -22.988424 5.8964958 -3.0594304 3.7676083 16.98131 -22.988424 0 200900 -22.988434 -22.988434 0.10323083 0.07858434 0.059951527 0.17115661 -22.988434 0 201000 -22.988434 -22.988434 -0.015033108 -0.044387291 0.002400795 -0.0031128276 -22.988434 0 201100 -22.988434 -22.988434 -0.001209467 0.0061506008 -0.0056820707 -0.0040969313 -22.988434 0 201200 -22.988434 -22.988434 0.00012952249 0.0002272061 0.00016195489 -5.93512e-07 -22.988434 0 201229 -22.988434 -22.988434 -2.3941166e-08 -4.1255039e-07 1.6804612e-07 1.7268077e-07 -22.988434 0 Loop time of 1.46549 on 1 procs for 376 steps with 116 atoms 40.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9884240231 -22.988433677 -22.988433677 Force two-norm initial, final = 0.0190318 4.46959e-08 Force max component initial, final = 0.0175929 1.09864e-08 Final line search alpha, max atom move = 0.5 5.49322e-09 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2577 | 1.2577 | 1.2577 | 0.0 | 85.82 Neigh | 0.012194 | 0.012194 | 0.012194 | 0.0 | 0.83 Comm | 0.074636 | 0.074636 | 0.074636 | 0.0 | 5.09 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.03 Other | | 0.1204 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59684 ave 59684 max 59684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59684 Ave neighs/atom = 514.517 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201229 -22.989256 -22.989256 -4.5969144 1.4603656 -2.7725892 -12.478519 -22.989256 0 201300 -22.98926 -22.98926 -0.48137546 -1.1709434 -0.0099378154 -0.26324519 -22.98926 0 201400 -22.98926 -22.98926 0.057854622 0.0034807498 0.11116461 0.058918512 -22.98926 0 201500 -22.98926 -22.98926 -0.044250346 -0.046676425 -0.022275688 -0.063798926 -22.98926 0 201600 -22.98926 -22.98926 -0.0016127875 -0.0036712439 -0.0042168271 0.0030497087 -22.98926 0 201700 -22.98926 -22.98926 -0.00017714069 -0.0002704907 -0.0002171888 -4.3742576e-05 -22.98926 0 201800 -22.98926 -22.98926 -5.6714156e-06 -7.6667564e-06 -6.9819721e-06 -2.3655184e-06 -22.98926 0 201881 -22.98926 -22.98926 3.2385402e-09 2.923829e-09 1.0014891e-09 5.7903025e-09 -22.98926 0 Loop time of 2.60367 on 1 procs for 652 steps with 116 atoms 37.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9892556254 -22.9892604155 -22.9892604155 Force two-norm initial, final = 0.0138016 7.12404e-12 Force max component initial, final = 0.0129284 5.99908e-12 Final line search alpha, max atom move = 1 5.99908e-12 Iterations, force evaluations = 652 1303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2519 | 2.2519 | 2.2519 | 0.0 | 86.49 Neigh | 0.0072591 | 0.0072591 | 0.0072591 | 0.0 | 0.28 Comm | 0.096821 | 0.096821 | 0.096821 | 0.0 | 3.72 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.03 Other | | 0.2467 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201881 -22.992011 -22.992011 -12.637465 7.9220174 -7.3562592 -38.478152 -22.992011 0 201900 -22.992056 -22.992056 1.235667 0.10982408 1.9199666 1.6772103 -22.992056 0 202000 -22.992063 -22.992063 -0.24562799 -0.24096795 -0.4001388 -0.095777207 -22.992063 0 202100 -22.992063 -22.992063 -0.020130278 -0.017960086 -0.022371666 -0.02005908 -22.992063 0 202200 -22.992063 -22.992063 -5.2798741e-06 -2.7199737e-05 7.7550761e-05 -6.6190647e-05 -22.992063 0 202300 -22.992063 -22.992063 -0.00013634478 -3.0267116e-05 -0.00015752755 -0.00022123969 -22.992063 0 202400 -22.992063 -22.992063 5.5188943e-07 7.7859203e-07 -6.3042535e-07 1.5075016e-06 -22.992063 0 202500 -22.992063 -22.992063 -1.2622099e-07 -3.6728922e-08 -1.545985e-07 -1.8733555e-07 -22.992063 0 202520 -22.992063 -22.992063 -1.2610171e-08 1.6811021e-08 -1.4594739e-08 -4.0046794e-08 -22.992063 0 Loop time of 2.29063 on 1 procs for 639 steps with 116 atoms 43.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9920107104 -22.992062903 -22.992062903 Force two-norm initial, final = 0.043111 6.84431e-11 Force max component initial, final = 0.0398643 4.149e-11 Final line search alpha, max atom move = 1 4.149e-11 Iterations, force evaluations = 639 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.892 | 1.892 | 1.892 | 0.0 | 82.60 Neigh | 0.050345 | 0.050345 | 0.050345 | 0.0 | 2.20 Comm | 0.11403 | 0.11403 | 0.11403 | 0.0 | 4.98 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.03 Other | | 0.2332 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 202520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202520 -22.996661 -22.996661 -23.223257 12.578932 -15.850722 -66.397981 -22.996661 0 202600 -22.996811 -22.996811 -1.2688402 1.5239266 -2.7472569 -2.5831903 -22.996811 0 202700 -22.996812 -22.996812 -0.064352328 -0.16499861 0.0065194915 -0.034577871 -22.996812 0 202800 -22.996812 -22.996812 -0.00074835409 -0.0011275419 -0.00023794748 -0.00087957294 -22.996812 0 202875 -22.996812 -22.996812 -3.5268552e-07 -9.702592e-08 -7.8210824e-07 -1.789224e-07 -22.996812 0 Loop time of 1.3434 on 1 procs for 355 steps with 116 atoms 40.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9966605143 -22.9968121959 -22.9968121959 Force two-norm initial, final = 0.0746704 3.18774e-08 Force max component initial, final = 0.0687839 7.80761e-09 Final line search alpha, max atom move = 0.5 3.90381e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.126 | 1.126 | 1.126 | 0.0 | 83.81 Neigh | 0.060693 | 0.060693 | 0.060693 | 0.0 | 4.52 Comm | 0.046919 | 0.046919 | 0.046919 | 0.0 | 3.49 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.01 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.04 Other | | 0.1092 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 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 : 202875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202875 -23.003094 -23.003094 -31.132398 16.713934 -20.814092 -89.297037 -23.003094 0 202900 -23.003358 -23.003358 0.90659723 7.4221481 0.24474979 -4.9471062 -23.003358 0 203000 -23.003377 -23.003377 0.63313085 0.46004829 0.27371114 1.1656331 -23.003377 0 203100 -23.003378 -23.003378 -0.35930576 -1.4632351 0.35867625 0.026641623 -23.003378 0 203200 -23.003378 -23.003378 -0.021884045 0.084216274 0.23196259 -0.38183099 -23.003378 0 203300 -23.003378 -23.003378 -0.039947992 0.016355803 -0.087737949 -0.048461831 -23.003378 0 203364 -23.003378 -23.003378 -1.4058324e-05 6.7146052e-05 3.8143085e-06 -0.00011313533 -23.003378 0 Loop time of 1.62706 on 1 procs for 489 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0030939318 -23.0033783255 -23.0033783255 Force two-norm initial, final = 0.10037 4.04165e-07 Force max component initial, final = 0.092491 1.17185e-07 Final line search alpha, max atom move = 0.5 5.85924e-08 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3404 | 1.3404 | 1.3404 | 0.0 | 82.38 Neigh | 0.022597 | 0.022597 | 0.022597 | 0.0 | 1.39 Comm | 0.048653 | 0.048653 | 0.048653 | 0.0 | 2.99 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.03 Other | | 0.2148 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 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 : 203364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203364 -23.011095 -23.011095 -38.009215 21.515044 -26.689217 -108.85347 -23.011095 0 203400 -23.011507 -23.011507 -3.4447661 -3.2554 7.5759047 -14.654803 -23.011507 0 203500 -23.011524 -23.011524 -0.39568841 0.55876943 0.12248105 -1.8683157 -23.011524 0 203600 -23.011526 -23.011526 0.13801631 0.50976973 1.0323214 -1.1280422 -23.011526 0 203700 -23.011527 -23.011527 -0.6937545 -1.0602404 -0.49897145 -0.52205167 -23.011527 0 203800 -23.011527 -23.011527 0.086020157 -0.018016129 0.024338314 0.25173829 -23.011527 0 203900 -23.011527 -23.011527 -0.00049698027 0.00018737658 -6.5508151e-05 -0.0016128092 -23.011527 0 204000 -23.011527 -23.011527 -0.00012048928 -3.1708202e-05 -0.0004381315 0.00010837184 -23.011527 0 204100 -23.011527 -23.011527 -1.9247943e-05 -7.9434448e-06 -3.0553239e-05 -1.9247147e-05 -23.011527 0 204200 -23.011527 -23.011527 -1.7811079e-07 -2.1766092e-07 -1.9801623e-07 -1.186552e-07 -23.011527 0 204296 -23.011527 -23.011527 -1.8770451e-09 -2.397791e-09 -8.6740813e-10 -2.3659361e-09 -23.011527 0 Loop time of 3.32016 on 1 procs for 932 steps with 116 atoms 43.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0110949797 -23.0115274952 -23.0115274952 Force two-norm initial, final = 0.122895 3.61363e-12 Force max component initial, final = 0.112723 2.48218e-12 Final line search alpha, max atom move = 1 2.48218e-12 Iterations, force evaluations = 932 1863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8245 | 2.8245 | 2.8245 | 0.0 | 85.07 Neigh | 0.07065 | 0.07065 | 0.07065 | 0.0 | 2.13 Comm | 0.10782 | 0.10782 | 0.10782 | 0.0 | 3.25 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.0012019 | 0.0012019 | 0.0012019 | 0.0 | 0.04 Other | | 0.3158 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 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 : 204296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204296 -23.020269 -23.020269 -42.82568 25.860028 -32.380272 -121.9568 -23.020269 0 204300 -23.020554 -23.020554 -7.6095114 35.607875 76.83081 -135.26722 -23.020554 0 204400 -23.020824 -23.020824 -0.35033571 -2.1736683 0.38839867 0.73426251 -23.020824 0 204500 -23.020826 -23.020826 0.31182806 -0.68812019 1.7092734 -0.085669036 -23.020826 0 204600 -23.020826 -23.020826 0.11851481 0.78552555 0.043018689 -0.47299979 -23.020826 0 204700 -23.020826 -23.020826 -0.00077830696 0.0010447839 0.00076676582 -0.0041464706 -23.020826 0 204800 -23.020826 -23.020826 -4.7008035e-06 -2.4677364e-05 -1.19553e-05 2.2530254e-05 -23.020826 0 204815 -23.020826 -23.020826 2.5194245e-06 -1.6363527e-05 2.0107332e-05 3.8144687e-06 -23.020826 0 Loop time of 2.47806 on 1 procs for 519 steps with 116 atoms 32.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0202689299 -23.0208261993 -23.0208261993 Force two-norm initial, final = 0.138672 2.78532e-08 Force max component initial, final = 0.126259 2.08119e-08 Final line search alpha, max atom move = 1 2.08119e-08 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.975 | 1.975 | 1.975 | 0.0 | 79.70 Neigh | 0.10221 | 0.10221 | 0.10221 | 0.0 | 4.12 Comm | 0.081327 | 0.081327 | 0.081327 | 0.0 | 3.28 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.03 Other | | 0.3186 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 204815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204815 -23.029858 -23.029858 -43.573684 31.081881 -37.226292 -124.57664 -23.029858 0 204900 -23.03044 -23.03044 0.47984757 4.3358868 -1.4406847 -1.4556594 -23.03044 0 205000 -23.030446 -23.030446 -0.052021134 0.18027871 -0.083471671 -0.25287044 -23.030446 0 205100 -23.030446 -23.030446 -0.041013109 -0.019014597 -0.053457755 -0.050566974 -23.030446 0 205200 -23.030446 -23.030446 -0.0036092136 -0.017392043 0.0059874433 0.00057695859 -23.030446 0 205300 -23.030446 -23.030446 2.7075032e-06 -8.2532721e-05 0.00015347356 -6.2818332e-05 -23.030446 0 205400 -23.030446 -23.030446 2.1122252e-06 7.572112e-07 3.4623796e-06 2.1170849e-06 -23.030446 0 205443 -23.030446 -23.030446 3.3546373e-08 2.676016e-08 4.6280695e-08 2.7598266e-08 -23.030446 0 Loop time of 2.33047 on 1 procs for 628 steps with 116 atoms 42.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0298580659 -23.0304463061 -23.0304463061 Force two-norm initial, final = 0.143803 9.08622e-11 Force max component initial, final = 0.128933 4.78901e-11 Final line search alpha, max atom move = 1 4.78901e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9694 | 1.9694 | 1.9694 | 0.0 | 84.51 Neigh | 0.062451 | 0.062451 | 0.062451 | 0.0 | 2.68 Comm | 0.10929 | 0.10929 | 0.10929 | 0.0 | 4.69 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.03 Other | | 0.1883 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 21 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205443 -23.038576 -23.038576 -38.53752 35.845892 -40.397635 -111.06082 -23.038576 0 205500 -23.039038 -23.039038 3.2819695 3.7377849 6.7412407 -0.63311722 -23.039038 0 205600 -23.03905 -23.03905 0.60347772 0.15539988 0.7987618 0.85627148 -23.03905 0 205700 -23.039052 -23.039052 -0.38997334 0.15511846 0.044091778 -1.3691303 -23.039052 0 205800 -23.039053 -23.039053 0.037666394 0.10032726 0.14249077 -0.12981885 -23.039053 0 205900 -23.039053 -23.039053 0.00031521944 7.1305296e-05 0.0015097778 -0.00063542482 -23.039053 0 205941 -23.039053 -23.039053 -0.00013046785 -7.9074916e-05 -0.00014598291 -0.00016634571 -23.039053 0 Loop time of 2.03364 on 1 procs for 498 steps with 116 atoms 37.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0385755602 -23.0390527525 -23.0390527525 Force two-norm initial, final = 0.132551 3.9735e-07 Force max component initial, final = 0.114912 1.72125e-07 Final line search alpha, max atom move = 1 1.72125e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7248 | 1.7248 | 1.7248 | 0.0 | 84.81 Neigh | 0.024714 | 0.024714 | 0.024714 | 0.0 | 1.22 Comm | 0.091551 | 0.091551 | 0.091551 | 0.0 | 4.50 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.04 Other | | 0.1916 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205941 -23.044567 -23.044567 -25.252126 39.337849 -41.639358 -73.45487 -23.044567 0 206000 -23.044781 -23.044781 0.079115963 0.15733024 0.46789327 -0.38787562 -23.044781 0 206100 -23.044786 -23.044786 -0.30940669 -0.21265907 -0.22433815 -0.49122286 -23.044786 0 206200 -23.044786 -23.044786 -0.17625648 -0.29210154 -0.2831908 0.046522892 -23.044786 0 206300 -23.044786 -23.044786 -0.012243103 0.01265597 -0.031470648 -0.01791463 -23.044786 0 206400 -23.044786 -23.044786 -0.00031148282 0.00054133422 -0.00025625043 -0.0012195322 -23.044786 0 206500 -23.044786 -23.044786 -0.00021585953 -6.196205e-05 -0.00013150155 -0.00045411498 -23.044786 0 206600 -23.044786 -23.044786 -2.6859873e-05 -2.1788622e-05 -7.8327078e-07 -5.8007726e-05 -23.044786 0 206660 -23.044786 -23.044786 -4.7405723e-09 -1.4286224e-08 -3.3024562e-08 3.3089069e-08 -23.044786 0 Loop time of 2.54253 on 1 procs for 719 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.044567378 -23.0447863801 -23.0447863801 Force two-norm initial, final = 0.099304 4.27021e-09 Force max component initial, final = 0.0759828 8.3457e-10 Final line search alpha, max atom move = 0.5 4.17285e-10 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0497 | 2.0497 | 2.0497 | 0.0 | 80.62 Neigh | 0.061161 | 0.061161 | 0.061161 | 0.0 | 2.41 Comm | 0.13185 | 0.13185 | 0.13185 | 0.0 | 5.19 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.04 Other | | 0.2986 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 206660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206660 -23.045638 -23.045638 -3.4642157 41.597406 -39.05749 -12.932563 -23.045638 0 206700 -23.045651 -23.045651 -0.035364909 -0.16055776 0.012034343 0.042428694 -23.045651 0 206800 -23.045651 -23.045651 -0.00027700387 0.00091716204 0.0039975485 -0.0057457222 -23.045651 0 206900 -23.045651 -23.045651 -0.00068941936 -0.0013541406 0.00014642488 -0.00086054233 -23.045651 0 207000 -23.045651 -23.045651 -3.0767849e-05 -4.2288691e-05 -3.4059605e-05 -1.5955251e-05 -23.045651 0 207015 -23.045651 -23.045651 -7.3070327e-09 3.0563195e-07 -3.862462e-07 5.8693153e-08 -23.045651 0 Loop time of 1.28505 on 1 procs for 355 steps with 116 atoms 41.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0456375414 -23.0456513748 -23.0456513748 Force two-norm initial, final = 0.0606544 2.14382e-09 Force max component initial, final = 0.0430222 3.99536e-10 Final line search alpha, max atom move = 0.5 1.99768e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.119 | 1.119 | 1.119 | 0.0 | 87.08 Neigh | 0.001919 | 0.001919 | 0.001919 | 0.0 | 0.15 Comm | 0.056113 | 0.056113 | 0.056113 | 0.0 | 4.37 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.04 Other | | 0.1074 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 207015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207015 -23.040242 -23.040242 26.102687 40.289837 -32.408742 70.426964 -23.040242 0 207100 -23.040418 -23.040418 -0.18403244 0.22141746 0.17444415 -0.94795893 -23.040418 0 207200 -23.040419 -23.040419 -0.0097457782 -0.1323875 -0.046525922 0.14967608 -23.040419 0 207300 -23.040419 -23.040419 0.062864879 0.035429534 0.067362629 0.085802472 -23.040419 0 207400 -23.040419 -23.040419 -0.0013176841 -0.0073989148 0.00022063722 0.0032252253 -23.040419 0 207500 -23.040419 -23.040419 -0.00026235798 -0.0013666412 -0.00027985692 0.00085942417 -23.040419 0 207600 -23.040419 -23.040419 -9.9915696e-05 -0.0001896826 -0.00011296371 2.899227e-06 -23.040419 0 207645 -23.040419 -23.040419 4.2282635e-05 -3.1237432e-05 -1.3449973e-05 0.00017153531 -23.040419 0 Loop time of 2.90834 on 1 procs for 630 steps with 116 atoms 35.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.040242309 -23.0404192113 -23.0404192113 Force two-norm initial, final = 0.0931565 3.23343e-07 Force max component initial, final = 0.0728377 1.77401e-07 Final line search alpha, max atom move = 1 1.77401e-07 Iterations, force evaluations = 630 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4683 | 2.4683 | 2.4683 | 0.0 | 84.87 Neigh | 0.027968 | 0.027968 | 0.027968 | 0.0 | 0.96 Comm | 0.16593 | 0.16593 | 0.16593 | 0.0 | 5.71 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.03 Other | | 0.2451 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 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 : 207645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207645 -23.028607 -23.028607 56.31471 34.428014 -23.117701 157.63382 -23.028607 0 207700 -23.029394 -23.029394 1.5814189 -3.940389 7.6547007 1.0299449 -23.029394 0 207800 -23.029424 -23.029424 0.47527769 0.097610535 1.0843596 0.24386289 -23.029424 0 207900 -23.029425 -23.029425 0.0086235008 -0.0016788518 -0.036851572 0.064400926 -23.029425 0 208000 -23.029425 -23.029425 0.007669928 0.0080807638 0.0075786649 0.0073503554 -23.029425 0 208100 -23.029425 -23.029425 -0.00014201888 -0.00033745936 -0.0002849429 0.00019634561 -23.029425 0 208200 -23.029425 -23.029425 5.3068151e-06 4.4052355e-06 6.7766048e-06 4.738605e-06 -23.029425 0 208300 -23.029425 -23.029425 -1.6214101e-07 1.1006773e-06 -9.9979763e-07 -5.8730271e-07 -23.029425 0 208400 -23.029425 -23.029425 -1.1605425e-08 -7.5325803e-08 1.033494e-07 -6.2839877e-08 -23.029425 0 208466 -23.029425 -23.029425 -1.57165e-09 -1.2515416e-09 -3.4316636e-09 -3.1744851e-11 -23.029425 0 Loop time of 3.76575 on 1 procs for 821 steps with 116 atoms 36.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0286070784 -23.0294247752 -23.0294247752 Force two-norm initial, final = 0.175996 3.96269e-12 Force max component initial, final = 0.163054 3.55109e-12 Final line search alpha, max atom move = 1 3.55109e-12 Iterations, force evaluations = 821 1641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1413 | 3.1413 | 3.1413 | 0.0 | 83.42 Neigh | 0.13476 | 0.13476 | 0.13476 | 0.0 | 3.58 Comm | 0.15603 | 0.15603 | 0.15603 | 0.0 | 4.14 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.022087 | 0.022087 | 0.022087 | 0.0 | 0.59 Other | | 0.3114 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 208466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208466 -23.012796 -23.012796 80.122247 25.79548 -13.440166 228.01143 -23.012796 0 208500 -23.014325 -23.014325 14.930428 -2.2629428 24.217054 22.837173 -23.014325 0 208600 -23.014403 -23.014403 1.3299866 5.8692762 -2.2967054 0.41738899 -23.014403 0 208700 -23.014407 -23.014407 0.15752807 0.69191753 0.48251621 -0.70184953 -23.014407 0 208800 -23.014407 -23.014407 -0.040332315 -0.26927123 -0.60363119 0.75190548 -23.014407 0 208900 -23.014408 -23.014408 -0.016087122 -0.063106445 -0.04909354 0.063938619 -23.014408 0 209000 -23.014408 -23.014408 -0.0014050216 -0.00030670914 -0.002222913 -0.0016854427 -23.014408 0 209100 -23.014408 -23.014408 -4.1780446e-06 2.6674695e-06 2.7601379e-05 -4.2802983e-05 -23.014408 0 209172 -23.014408 -23.014408 -2.2398514e-09 -2.2447203e-09 -2.4725721e-09 -2.002262e-09 -23.014408 0 Loop time of 2.69693 on 1 procs for 706 steps with 116 atoms 44.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.012796202 -23.0144075446 -23.0144075446 Force two-norm initial, final = 0.248526 3.80736e-10 Force max component initial, final = 0.235927 1.04551e-10 Final line search alpha, max atom move = 0.5 5.22757e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1588 | 2.1588 | 2.1588 | 0.0 | 80.05 Neigh | 0.12692 | 0.12692 | 0.12692 | 0.0 | 4.71 Comm | 0.11711 | 0.11711 | 0.11711 | 0.0 | 4.34 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.04 Other | | 0.293 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 48 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 : 209172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209172 -22.995387 -22.995387 91.112015 13.408567 -6.9222144 266.84969 -22.995387 0 209200 -22.99737 -22.99737 39.699621 69.196985 11.921402 37.980475 -22.99737 0 209300 -22.997504 -22.997504 -0.31657925 -0.82909036 0.69323384 -0.81388122 -22.997504 0 209400 -22.997506 -22.997506 -0.062271244 -0.3063246 0.31383576 -0.19432489 -22.997506 0 209500 -22.997506 -22.997506 0.0012513317 -0.0052296107 0.0027169603 0.0062666456 -22.997506 0 209600 -22.997506 -22.997506 -0.00033383616 -0.00042867927 -0.00081674027 0.00024391106 -22.997506 0 209700 -22.997506 -22.997506 -1.4566778e-06 -8.7356857e-06 -1.6694427e-06 6.035095e-06 -22.997506 0 209800 -22.997506 -22.997506 2.3765471e-08 4.8110939e-08 -1.1534325e-07 1.3852873e-07 -22.997506 0 209900 -22.997506 -22.997506 4.540324e-08 1.670504e-08 -9.0868727e-09 1.2859155e-07 -22.997506 0 209931 -22.997506 -22.997506 -4.0526997e-09 5.1346264e-09 -1.0314391e-08 -6.9783339e-09 -22.997506 0 Loop time of 2.79407 on 1 procs for 759 steps with 116 atoms 43.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9953873658 -22.9975062068 -22.9975062068 Force two-norm initial, final = 0.28902 2.79271e-11 Force max component initial, final = 0.276241 1.06828e-11 Final line search alpha, max atom move = 1 1.06828e-11 Iterations, force evaluations = 759 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2968 | 2.2968 | 2.2968 | 0.0 | 82.20 Neigh | 0.085779 | 0.085779 | 0.085779 | 0.0 | 3.07 Comm | 0.090101 | 0.090101 | 0.090101 | 0.0 | 3.22 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.03 Other | | 0.3203 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 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 : 209931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209931 -22.978256 -22.978256 93.053463 2.9012988 -2.0125568 278.27165 -22.978256 0 210000 -22.980444 -22.980444 -13.905362 -11.658567 -19.664366 -10.393155 -22.980444 0 210100 -22.980491 -22.980491 0.1615273 0.68903712 -0.14769476 -0.05676047 -22.980491 0 210200 -22.980491 -22.980491 0.46615732 -0.014724945 0.56477093 0.84842598 -22.980491 0 210300 -22.980491 -22.980491 0.13720798 0.065367575 0.17818494 0.16807142 -22.980491 0 210400 -22.980492 -22.980492 0.0033811801 0.011153646 -0.0010300435 1.993804e-05 -22.980492 0 210499 -22.980492 -22.980492 -0.00016625249 -9.2460854e-05 -0.0003053811 -0.00010091553 -22.980492 0 Loop time of 1.86319 on 1 procs for 568 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 = -22.9782559083 -22.9804915049 -22.9804915049 Force two-norm initial, final = 0.300744 3.58671e-07 Force max component initial, final = 0.288219 3.1646e-07 Final line search alpha, max atom move = 1 3.1646e-07 Iterations, force evaluations = 568 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5577 | 1.5577 | 1.5577 | 0.0 | 83.60 Neigh | 0.040019 | 0.040019 | 0.040019 | 0.0 | 2.15 Comm | 0.050991 | 0.050991 | 0.050991 | 0.0 | 2.74 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.016798 | 0.016798 | 0.016798 | 0.0 | 0.90 Other | | 0.1976 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 35 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 : 210499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210499 -22.962429 -22.962429 88.912325 -4.0020262 1.5174445 269.22156 -22.962429 0 210500 -22.962546 -22.962546 -57.836082 -68.058384 -64.380548 -41.069313 -22.962546 0 210600 -22.964481 -22.964481 2.7545992 -2.058132 0.62660781 9.6953219 -22.964481 0 210700 -22.964488 -22.964488 0.4237489 -1.8522364 1.1897066 1.9337765 -22.964488 0 210800 -22.964489 -22.964489 0.096785441 0.12491876 0.1094045 0.056033062 -22.964489 0 210900 -22.964489 -22.964489 0.00016806724 -0.0017663033 0.0025043509 -0.0002338458 -22.964489 0 211000 -22.964489 -22.964489 6.1928138e-06 7.3888381e-05 -6.8111658e-05 1.2801718e-05 -22.964489 0 211070 -22.964489 -22.964489 -6.788997e-06 1.6377255e-05 -3.2140382e-05 -4.6038638e-06 -22.964489 0 Loop time of 2.08 on 1 procs for 571 steps with 116 atoms 42.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9624293769 -22.9644888185 -22.9644888185 Force two-norm initial, final = 0.290752 3.96109e-08 Force max component initial, final = 0.279003 3.3325e-08 Final line search alpha, max atom move = 1 3.3325e-08 Iterations, force evaluations = 571 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7467 | 1.7467 | 1.7467 | 0.0 | 83.98 Neigh | 0.094855 | 0.094855 | 0.094855 | 0.0 | 4.56 Comm | 0.10579 | 0.10579 | 0.10579 | 0.0 | 5.09 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.04 Other | | 0.1317 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 37 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 : 211070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211070 -22.948371 -22.948371 80.361902 -8.8444059 2.8939268 247.03618 -22.948371 0 211100 -22.949974 -22.949974 -4.588417 -10.332134 -1.64125 -1.7918668 -22.949974 0 211200 -22.950092 -22.950092 1.070766 -1.4149776 1.8702533 2.7570224 -22.950092 0 211300 -22.950097 -22.950097 0.41629015 0.81813435 0.36131023 0.06942587 -22.950097 0 211400 -22.950098 -22.950098 -0.41914761 -0.20917613 -0.58308346 -0.46518322 -22.950098 0 211500 -22.950098 -22.950098 -0.020009814 -0.013356693 -0.0048776238 -0.041795124 -22.950098 0 211600 -22.950098 -22.950098 0.0033003304 0.001212597 0.00034674712 0.008341647 -22.950098 0 211700 -22.950098 -22.950098 0.00010244788 0.00072159863 -0.00023835548 -0.00017589949 -22.950098 0 211782 -22.950098 -22.950098 -1.6462047e-07 6.5813734e-07 5.82898e-07 -1.7348968e-06 -22.950098 0 Loop time of 2.84108 on 1 procs for 712 steps with 116 atoms 39.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9483707339 -22.9500982799 -22.9500982799 Force two-norm initial, final = 0.266769 2.28075e-08 Force max component initial, final = 0.256157 4.32828e-09 Final line search alpha, max atom move = 0.5 2.16414e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2719 | 2.2719 | 2.2719 | 0.0 | 79.97 Neigh | 0.066581 | 0.066581 | 0.066581 | 0.0 | 2.34 Comm | 0.17836 | 0.17836 | 0.17836 | 0.0 | 6.28 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.03 Other | | 0.3232 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59590 ave 59590 max 59590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59590 Ave neighs/atom = 513.707 Neighbor list builds = 39 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211782 -22.936245 -22.936245 70.90906 -9.8664768 3.5082628 219.08539 -22.936245 0 211800 -22.93742 -22.93742 -21.511165 -19.281712 -57.949466 12.697683 -22.93742 0 211900 -22.937594 -22.937594 0.20473839 0.12789053 0.44766774 0.038656894 -22.937594 0 212000 -22.937596 -22.937596 -0.01654868 0.040357039 -0.0070452569 -0.082957822 -22.937596 0 212100 -22.937596 -22.937596 0.0028752051 0.0099992728 0.0092975502 -0.010671208 -22.937596 0 212200 -22.937596 -22.937596 0.0021604444 0.007348529 -0.00099211051 0.00012491468 -22.937596 0 212253 -22.937596 -22.937596 0.00023458635 -0.00056814828 0.0007236287 0.00054827862 -22.937596 0 Loop time of 1.57656 on 1 procs for 471 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9362450623 -22.9375957969 -22.9375957969 Force two-norm initial, final = 0.236493 1.30318e-06 Force max component initial, final = 0.227295 7.51071e-07 Final line search alpha, max atom move = 1 7.51071e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3381 | 1.3381 | 1.3381 | 0.0 | 84.87 Neigh | 0.061318 | 0.061318 | 0.061318 | 0.0 | 3.89 Comm | 0.031343 | 0.031343 | 0.031343 | 0.0 | 1.99 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.04 Other | | 0.1451 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59551 ave 59551 max 59551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59551 Ave neighs/atom = 513.371 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 : 212253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212253 -22.926044 -22.926044 59.128575 -12.713576 3.5841021 186.5152 -22.926044 0 212300 -22.926995 -22.926995 1.5525459 1.5911292 0.82624621 2.2402623 -22.926995 0 212400 -22.927032 -22.927032 0.13942672 0.74326013 -0.45026805 0.12528807 -22.927032 0 212500 -22.927033 -22.927033 0.063955624 -0.070444824 0.22840891 0.033902786 -22.927033 0 212600 -22.927033 -22.927033 0.10827566 0.38159084 0.040816361 -0.097580227 -22.927033 0 212700 -22.927033 -22.927033 5.1289856e-05 0.00075017715 -0.00013547982 -0.00046082776 -22.927033 0 212800 -22.927033 -22.927033 1.0572072e-06 1.2763421e-06 1.7862115e-07 1.7166582e-06 -22.927033 0 212900 -22.927033 -22.927033 -1.1941821e-08 -1.1516948e-08 -1.4943966e-08 -9.3645488e-09 -22.927033 0 212926 -22.927033 -22.927033 -5.2241321e-09 7.1912496e-09 -2.4346891e-08 1.483245e-09 -22.927033 0 Loop time of 2.73104 on 1 procs for 673 steps with 116 atoms 37.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9260440311 -22.9270329372 -22.9270329372 Force two-norm initial, final = 0.201544 3.1985e-11 Force max component initial, final = 0.193599 2.5281e-11 Final line search alpha, max atom move = 1 2.5281e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3593 | 2.3593 | 2.3593 | 0.0 | 86.39 Neigh | 0.030427 | 0.030427 | 0.030427 | 0.0 | 1.11 Comm | 0.057481 | 0.057481 | 0.057481 | 0.0 | 2.10 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.03 Other | | 0.2828 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59483 ave 59483 max 59483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59483 Ave neighs/atom = 512.784 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 : 212926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212926 -22.917689 -22.917689 48.371738 -11.533689 2.9139231 153.73498 -22.917689 0 213000 -22.918361 -22.918361 0.46887368 -1.2217777 5.2672089 -2.6388102 -22.918361 0 213100 -22.918369 -22.918369 -0.20234448 -0.32396468 -0.29459683 0.011528072 -22.918369 0 213200 -22.91837 -22.91837 0.27576882 0.12005243 0.25814653 0.44910751 -22.91837 0 213300 -22.91837 -22.91837 0.0046275337 0.012378969 0.016660396 -0.015156764 -22.91837 0 213359 -22.91837 -22.91837 -0.0043160469 -0.0020513027 -0.00085810833 -0.01003873 -22.91837 0 Loop time of 1.59698 on 1 procs for 433 steps with 116 atoms 40.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9176894529 -22.9183696525 -22.9183696525 Force two-norm initial, final = 0.166157 1.16653e-05 Force max component initial, final = 0.159641 1.04244e-05 Final line search alpha, max atom move = 1 1.04244e-05 Iterations, force evaluations = 433 865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2609 | 1.2609 | 1.2609 | 0.0 | 78.96 Neigh | 0.10274 | 0.10274 | 0.10274 | 0.0 | 6.43 Comm | 0.033603 | 0.033603 | 0.033603 | 0.0 | 2.10 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.03 Other | | 0.1991 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59484 ave 59484 max 59484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59484 Ave neighs/atom = 512.793 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 : 213359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213359 -22.911104 -22.911104 37.086052 -11.126026 1.8658606 120.51832 -22.911104 0 213400 -22.911511 -22.911511 -2.8823893 -4.4911401 0.85046146 -5.0064891 -22.911511 0 213500 -22.91153 -22.91153 0.32248689 -0.32085654 0.74437978 0.54393742 -22.91153 0 213600 -22.911531 -22.911531 -0.0026891924 0.9203745 -0.45710544 -0.47133663 -22.911531 0 213700 -22.911532 -22.911532 0.24224673 0.011975587 0.12893459 0.58583001 -22.911532 0 213800 -22.911532 -22.911532 -0.0043215472 0.0019420605 -0.0060226307 -0.0088840714 -22.911532 0 213900 -22.911532 -22.911532 4.3609634e-05 1.8324048e-05 7.7251534e-06 0.0001047797 -22.911532 0 214000 -22.911532 -22.911532 -1.6438903e-06 -3.1328794e-06 7.0558102e-06 -8.8546017e-06 -22.911532 0 214076 -22.911532 -22.911532 4.9076746e-09 1.195857e-08 1.2667393e-09 1.4977141e-09 -22.911532 0 Loop time of 2.99053 on 1 procs for 717 steps with 116 atoms 41.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.911104245 -22.9115318551 -22.9115318551 Force two-norm initial, final = 0.130458 1.36281e-10 Force max component initial, final = 0.125193 2.28233e-11 Final line search alpha, max atom move = 0.5 1.14117e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4222 | 2.4222 | 2.4222 | 0.0 | 81.00 Neigh | 0.069846 | 0.069846 | 0.069846 | 0.0 | 2.34 Comm | 0.11414 | 0.11414 | 0.11414 | 0.0 | 3.82 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.04 Other | | 0.3831 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 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 : 214076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214076 -22.906216 -22.906216 27.879742 -8.234101 1.7864193 90.086909 -22.906216 0 214100 -22.906434 -22.906434 -2.1059164 -1.8631572 -0.25336552 -4.2012266 -22.906434 0 214200 -22.906456 -22.906456 -0.17562514 -0.32059852 -0.14901199 -0.057264911 -22.906456 0 214300 -22.906456 -22.906456 -0.00062326456 -0.00096960627 -0.0055849078 0.0046847204 -22.906456 0 214400 -22.906456 -22.906456 0.0009922905 -0.0063985086 0.010232331 -0.00085695128 -22.906456 0 214500 -22.906456 -22.906456 -0.00025379485 0.00093290299 -0.0010176291 -0.00067665839 -22.906456 0 214600 -22.906456 -22.906456 -7.8693909e-05 5.7302666e-06 -0.00048034717 0.00023853518 -22.906456 0 214675 -22.906456 -22.906456 2.3423382e-05 -6.4438159e-05 0.00017013469 -3.542639e-05 -22.906456 0 Loop time of 2.29247 on 1 procs for 599 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 = -22.9062156201 -22.9064561178 -22.9064561178 Force two-norm initial, final = 0.0974605 2.25448e-07 Force max component initial, final = 0.0936074 1.76818e-07 Final line search alpha, max atom move = 1 1.76818e-07 Iterations, force evaluations = 599 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8902 | 1.8902 | 1.8902 | 0.0 | 82.45 Neigh | 0.05056 | 0.05056 | 0.05056 | 0.0 | 2.21 Comm | 0.089286 | 0.089286 | 0.089286 | 0.0 | 3.89 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.04 Other | | 0.2612 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 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 : 214675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214675 -22.902955 -22.902955 18.597269 -5.905019 1.6429755 60.05385 -22.902955 0 214700 -22.903052 -22.903052 0.54623029 2.1254978 1.7260302 -2.2128372 -22.903052 0 214800 -22.903063 -22.903063 0.18897352 0.42512734 0.092129862 0.04966336 -22.903063 0 214900 -22.903063 -22.903063 0.13349582 0.23687892 0.071374429 0.092234124 -22.903063 0 215000 -22.903063 -22.903063 0.03564388 0.15488809 -0.11559637 0.067639913 -22.903063 0 215100 -22.903063 -22.903063 0.0022610453 0.0060530133 0.0012789882 -0.00054886553 -22.903063 0 215200 -22.903063 -22.903063 0.00083499096 -0.0017230708 0.0014276365 0.0028004072 -22.903063 0 215300 -22.903063 -22.903063 5.6320523e-06 4.3797811e-06 1.2982808e-05 -4.6643238e-07 -22.903063 0 215400 -22.903063 -22.903063 6.8259442e-08 6.7910077e-08 6.5945034e-08 7.0923214e-08 -22.903063 0 215407 -22.903063 -22.903063 3.6195692e-09 1.0708705e-08 -3.1318227e-09 3.2818256e-09 -22.903063 0 Loop time of 2.85606 on 1 procs for 732 steps with 116 atoms 44.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9029545003 -22.903062761 -22.903062761 Force two-norm initial, final = 0.0650003 2.39221e-10 Force max component initial, final = 0.0624142 4.52472e-11 Final line search alpha, max atom move = 0.5 2.26236e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4273 | 2.4273 | 2.4273 | 0.0 | 84.99 Neigh | 0.014053 | 0.014053 | 0.014053 | 0.0 | 0.49 Comm | 0.1076 | 0.1076 | 0.1076 | 0.0 | 3.77 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0049787 | 0.0049787 | 0.0049787 | 0.0 | 0.17 Other | | 0.3019 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59514 ave 59514 max 59514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59514 Ave neighs/atom = 513.052 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 : 215407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215407 -22.901276 -22.901276 9.3481147 -2.5599763 0.34615488 30.258165 -22.901276 0 215500 -22.901304 -22.901304 -0.34616569 -1.0891273 0.71643625 -0.66580605 -22.901304 0 215600 -22.901304 -22.901304 0.062190287 0.093068452 0.082255638 0.01124677 -22.901304 0 215700 -22.901304 -22.901304 0.0038507501 0.034021954 -0.043949564 0.02147986 -22.901304 0 215800 -22.901304 -22.901304 -0.018227347 -0.026406378 -0.0074303784 -0.020845285 -22.901304 0 215895 -22.901304 -22.901304 -0.00021895727 -0.00028401626 -0.00012117315 -0.00025168239 -22.901304 0 Loop time of 1.87358 on 1 procs for 488 steps with 116 atoms 42.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9012755345 -22.9013042661 -22.9013042661 Force two-norm initial, final = 0.0327384 4.15352e-07 Force max component initial, final = 0.0314521 2.95246e-07 Final line search alpha, max atom move = 1 2.95246e-07 Iterations, force evaluations = 488 975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6174 | 1.6174 | 1.6174 | 0.0 | 86.33 Neigh | 0.0061655 | 0.0061655 | 0.0061655 | 0.0 | 0.33 Comm | 0.060637 | 0.060637 | 0.060637 | 0.0 | 3.24 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.03 Other | | 0.1887 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59544 ave 59544 max 59544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59544 Ave neighs/atom = 513.31 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 : 215895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215895 -22.901173 -22.901173 1.4596954 0.81409015 0.3419918 3.2230043 -22.901173 0 215900 -22.901173 -22.901173 -0.29606693 -0.34610709 -0.009032006 -0.53306168 -22.901173 0 216000 -22.901173 -22.901173 0.00040925199 3.7624605e-05 0.00045758223 0.00073254912 -22.901173 0 216018 -22.901173 -22.901173 -0.00016584029 -0.013673106 0.0044310642 0.0087445208 -22.901173 0 Loop time of 0.393342 on 1 procs for 123 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 = -22.9011728242 -22.9011730698 -22.9011730698 Force two-norm initial, final = 0.00355218 1.75865e-05 Force max component initial, final = 0.00335043 1.42138e-05 Final line search alpha, max atom move = 1 1.42138e-05 Iterations, force evaluations = 123 246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34121 | 0.34121 | 0.34121 | 0.0 | 86.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068929 | 0.0068929 | 0.0068929 | 0.0 | 1.75 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.03 Other | | 0.04506 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59542 ave 59542 max 59542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59542 Ave neighs/atom = 513.293 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 : 216018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216018 -22.902633 -22.902633 -7.780921 2.0847538 -0.30636474 -25.121152 -22.902633 0 216100 -22.902652 -22.902652 0.046187789 -0.67221229 0.4890416 0.32173406 -22.902652 0 216200 -22.902653 -22.902653 -0.0041206188 0.14949902 -0.1349064 -0.026954476 -22.902653 0 216300 -22.902653 -22.902653 -0.031632356 -0.094724951 0.031555202 -0.03172732 -22.902653 0 216400 -22.902653 -22.902653 0.0031696375 -0.0042228229 0.0077639687 0.0059677667 -22.902653 0 216500 -22.902653 -22.902653 1.6364901e-05 1.4751853e-05 2.3871565e-05 1.0471285e-05 -22.902653 0 216600 -22.902653 -22.902653 6.9997957e-08 2.4053252e-07 -8.5036075e-09 -2.2035047e-08 -22.902653 0 216700 -22.902653 -22.902653 1.4931509e-09 -1.5843182e-09 3.374506e-09 2.689265e-09 -22.902653 0 216748 -22.902653 -22.902653 2.4457156e-11 1.2892999e-10 -2.2872884e-10 1.7317032e-10 -22.902653 0 Loop time of 2.65147 on 1 procs for 730 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9026326041 -22.902652553 -22.902652553 Force two-norm initial, final = 0.0271421 7.03382e-13 Force max component initial, final = 0.0261146 2.3776e-13 Final line search alpha, max atom move = 1 2.3776e-13 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2441 | 2.2441 | 2.2441 | 0.0 | 84.64 Neigh | 0.0064037 | 0.0064037 | 0.0064037 | 0.0 | 0.24 Comm | 0.13557 | 0.13557 | 0.13557 | 0.0 | 5.11 Output | 0.027656 | 0.027656 | 0.027656 | 0.0 | 1.04 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.04 Other | | 0.2368 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59534 ave 59534 max 59534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59534 Ave neighs/atom = 513.224 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 : 216748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216748 -22.905669 -22.905669 -16.134397 5.0704536 -1.4428982 -52.030745 -22.905669 0 216800 -22.905752 -22.905752 -0.43246393 -1.9907964 -0.653774 1.3471786 -22.905752 0 216900 -22.905756 -22.905756 -0.093617286 0.44299317 -0.58500103 -0.138844 -22.905756 0 217000 -22.905756 -22.905756 -0.091986954 0.35415628 -0.46142721 -0.16868993 -22.905756 0 217100 -22.905756 -22.905756 -0.096749815 -0.25265277 -0.18129893 0.14370225 -22.905756 0 217200 -22.905756 -22.905756 0.001571112 0.00090306796 0.0059781464 -0.0021678785 -22.905756 0 217300 -22.905756 -22.905756 -0.0017348056 -0.00011161831 -0.00050725658 -0.0045855419 -22.905756 0 217400 -22.905756 -22.905756 -0.00028919979 -0.00038916129 -0.00039678113 -8.1656944e-05 -22.905756 0 217454 -22.905756 -22.905756 5.7590172e-10 3.7222852e-06 5.9433339e-07 -4.3148909e-06 -22.905756 0 Loop time of 2.45388 on 1 procs for 706 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9056687477 -22.9057560387 -22.9057560387 Force two-norm initial, final = 0.0563056 2.42517e-08 Force max component initial, final = 0.054085 4.72259e-09 Final line search alpha, max atom move = 0.5 2.3613e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1253 | 2.1253 | 2.1253 | 0.0 | 86.61 Neigh | 0.0093563 | 0.0093563 | 0.0093563 | 0.0 | 0.38 Comm | 0.079129 | 0.079129 | 0.079129 | 0.0 | 3.22 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.04 Other | | 0.239 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 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 : 217454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217454 -22.910331 -22.910331 -24.236935 6.7685947 -1.2741425 -78.205259 -22.910331 0 217500 -22.910523 -22.910523 -1.3701956 1.9031888 -3.3558742 -2.6579014 -22.910523 0 217600 -22.910533 -22.910533 -0.80465058 0.058454229 -1.304465 -1.167941 -22.910533 0 217700 -22.910533 -22.910533 0.21460798 0.41617697 0.02477091 0.20287606 -22.910533 0 217800 -22.910533 -22.910533 -0.045502852 0.051290307 -0.1250593 -0.062739565 -22.910533 0 217900 -22.910533 -22.910533 -0.00049244746 -0.00017267234 -0.0015777943 0.00027312424 -22.910533 0 218000 -22.910533 -22.910533 -9.6893373e-05 -0.00015517502 -4.0213566e-05 -9.5291535e-05 -22.910533 0 218100 -22.910533 -22.910533 6.3956247e-06 1.6327158e-05 1.531284e-05 -1.2453125e-05 -22.910533 0 218200 -22.910533 -22.910533 -1.1441112e-07 -3.2174307e-07 4.4808701e-08 -6.6299e-08 -22.910533 0 218300 -22.910533 -22.910533 -5.0190118e-09 -8.7218535e-09 -1.1054344e-09 -5.2297475e-09 -22.910533 0 218400 -22.910533 -22.910533 -2.1450162e-10 -3.2006201e-10 -2.1720443e-10 -1.0623842e-10 -22.910533 0 218435 -22.910533 -22.910533 -6.8610375e-10 -1.4119281e-09 5.3748455e-10 -1.1838677e-09 -22.910533 0 Loop time of 3.83666 on 1 procs for 981 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9103314485 -22.9105332619 -22.9105332619 Force two-norm initial, final = 0.0845551 2.10433e-12 Force max component initial, final = 0.0812819 1.46715e-12 Final line search alpha, max atom move = 1 1.46715e-12 Iterations, force evaluations = 981 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3567 | 3.3567 | 3.3567 | 0.0 | 87.49 Neigh | 0.044662 | 0.044662 | 0.044662 | 0.0 | 1.16 Comm | 0.11862 | 0.11862 | 0.11862 | 0.0 | 3.09 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.01 Modify | 0.0014088 | 0.0014088 | 0.0014088 | 0.0 | 0.04 Other | | 0.315 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59486 ave 59486 max 59486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59486 Ave neighs/atom = 512.81 Neighbor list builds = 15 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 : 218435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218435 -22.916679 -22.916679 -32.654373 8.4179489 -2.061981 -104.31909 -22.916679 0 218500 -22.917035 -22.917035 -1.4132062 -1.1238292 -3.0116564 -0.10413309 -22.917035 0 218600 -22.917044 -22.917044 -0.053412272 -0.24048484 0.021063253 0.059184768 -22.917044 0 218700 -22.917044 -22.917044 0.1126031 0.13298681 0.14697341 0.057849088 -22.917044 0 218800 -22.917044 -22.917044 0.0075439526 0.0058064728 0.0092406751 0.0075847099 -22.917044 0 218900 -22.917044 -22.917044 7.7383246e-05 -1.6685003e-05 -3.525722e-05 0.00028409196 -22.917044 0 219000 -22.917044 -22.917044 2.3341493e-07 -1.0740752e-06 -1.6850193e-06 3.4593392e-06 -22.917044 0 Loop time of 2.24999 on 1 procs for 565 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9166786585 -22.9170442995 -22.9170442995 Force two-norm initial, final = 0.112743 4.16468e-09 Force max component initial, final = 0.108401 3.59468e-09 Final line search alpha, max atom move = 1 3.59468e-09 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7835 | 1.7835 | 1.7835 | 0.0 | 79.27 Neigh | 0.077531 | 0.077531 | 0.077531 | 0.0 | 3.45 Comm | 0.1105 | 0.1105 | 0.1105 | 0.0 | 4.91 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.04 Other | | 0.2774 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59462 ave 59462 max 59462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59462 Ave neighs/atom = 512.603 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 : 219000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219000 -22.92479 -22.92479 -40.342041 9.8805352 -2.0239821 -128.88268 -22.92479 0 219100 -22.925366 -22.925366 1.0921104 0.72165535 -0.14057256 2.6952485 -22.925366 0 219200 -22.925367 -22.925367 -0.04093696 -0.5387247 0.0059541582 0.40995966 -22.925367 0 219300 -22.925367 -22.925367 0.058172977 0.14619284 -0.022836089 0.051162181 -22.925367 0 219400 -22.925367 -22.925367 -0.037987659 -0.046684011 -0.013012376 -0.054266591 -22.925367 0 219500 -22.925367 -22.925367 0.00089691728 0.001731934 0.001902749 -0.00094393116 -22.925367 0 219600 -22.925367 -22.925367 6.0049921e-05 7.0068037e-05 3.7257242e-05 7.2824483e-05 -22.925367 0 219700 -22.925367 -22.925367 -2.6262242e-06 7.7067852e-07 -8.9313226e-06 2.8197156e-07 -22.925367 0 219706 -22.925367 -22.925367 5.6519704e-09 1.3928347e-08 4.1893355e-09 -1.1617715e-09 -22.925367 0 Loop time of 3.20899 on 1 procs for 706 steps with 116 atoms 36.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9247902348 -22.9253672833 -22.9253672833 Force two-norm initial, final = 0.13932 6.87732e-10 Force max component initial, final = 0.133889 1.66842e-10 Final line search alpha, max atom move = 0.5 8.34208e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6218 | 2.6218 | 2.6218 | 0.0 | 81.70 Neigh | 0.13438 | 0.13438 | 0.13438 | 0.0 | 4.19 Comm | 0.14075 | 0.14075 | 0.14075 | 0.0 | 4.39 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.03 Other | | 0.3109 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59462 ave 59462 max 59462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59462 Ave neighs/atom = 512.603 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 : 219706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219706 -22.934749 -22.934749 -48.161248 10.333608 -1.5935943 -153.22376 -22.934749 0 219800 -22.935574 -22.935574 -4.1631432 1.915003 -10.822165 -3.5822678 -22.935574 0 219900 -22.935579 -22.935579 -0.068829565 -0.064466878 -0.1197601 -0.022261716 -22.935579 0 220000 -22.935579 -22.935579 0.00058939688 -0.013119881 0.0023071975 0.012580874 -22.935579 0 220100 -22.935579 -22.935579 -0.0024360293 -0.0040251367 -0.00067177481 -0.0026111764 -22.935579 0 220200 -22.935579 -22.935579 -0.00015084251 -8.3695245e-05 -0.00023556159 -0.00013327069 -22.935579 0 220300 -22.935579 -22.935579 -3.9678076e-07 -6.2234782e-07 -1.1303877e-07 -4.5495569e-07 -22.935579 0 220310 -22.935579 -22.935579 -1.1208485e-06 -2.0142169e-06 -3.8549269e-07 -9.6283603e-07 -22.935579 0 Loop time of 2.35624 on 1 procs for 604 steps with 116 atoms 41.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.934748762 -22.9355794653 -22.9355794653 Force two-norm initial, final = 0.165566 2.36763e-09 Force max component initial, final = 0.15912 2.09078e-09 Final line search alpha, max atom move = 1 2.09078e-09 Iterations, force evaluations = 604 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8802 | 1.8802 | 1.8802 | 0.0 | 79.80 Neigh | 0.088584 | 0.088584 | 0.088584 | 0.0 | 3.76 Comm | 0.16893 | 0.16893 | 0.16893 | 0.0 | 7.17 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.04 Other | | 0.2175 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 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 : 220310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220310 -22.946589 -22.946589 -56.976858 9.2422547 -2.857172 -177.31566 -22.946589 0 220400 -22.9477 -22.9477 -5.3480235 -7.4240186 -8.8527481 0.23269619 -22.9477 0 220500 -22.947719 -22.947719 0.16994512 0.49998165 -0.0011627682 0.011016469 -22.947719 0 220600 -22.947719 -22.947719 0.0058326305 0.010343093 0.0020067857 0.0051480126 -22.947719 0 220665 -22.947719 -22.947719 -3.388029e-06 2.1535358e-05 -4.9428936e-05 1.7729492e-05 -22.947719 0 Loop time of 1.40845 on 1 procs for 355 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.946588661 -22.9477190177 -22.9477190177 Force two-norm initial, final = 0.191435 7.54203e-07 Force max component initial, final = 0.184065 1.61241e-07 Final line search alpha, max atom move = 0.5 8.06203e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.07 | 1.07 | 1.07 | 0.0 | 75.97 Neigh | 0.092386 | 0.092386 | 0.092386 | 0.0 | 6.56 Comm | 0.038746 | 0.038746 | 0.038746 | 0.0 | 2.75 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.03 Other | | 0.2068 | | | 14.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 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 : 220665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220665 -22.960306 -22.960306 -65.085171 7.0129921 -2.5454495 -199.72306 -22.960306 0 220700 -22.961645 -22.961645 -5.7246852 -16.84207 -15.709706 15.37772 -22.961645 0 220800 -22.961754 -22.961754 -0.033561698 -0.59507064 -1.2965748 1.7909603 -22.961754 0 220900 -22.961755 -22.961755 -0.76284382 -1.1627077 -1.1107136 -0.015110121 -22.961755 0 221000 -22.961755 -22.961755 -0.032226324 -0.021672268 -0.15045272 0.075446019 -22.961755 0 221100 -22.961755 -22.961755 0.00325226 0.0073628758 -0.0042645 0.0066584041 -22.961755 0 221200 -22.961755 -22.961755 -0.0024945395 -0.0036899115 0.0019352664 -0.0057289734 -22.961755 0 221300 -22.961755 -22.961755 0.0009649813 -0.0010522738 0.0024378553 0.0015093623 -22.961755 0 221330 -22.961755 -22.961755 -0.00040589161 0.00057954366 0.0004202831 -0.0022175016 -22.961755 0 Loop time of 2.71143 on 1 procs for 665 steps with 116 atoms 40.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9603056974 -22.9617551807 -22.9617551807 Force two-norm initial, final = 0.215421 2.43649e-06 Force max component initial, final = 0.207227 2.30087e-06 Final line search alpha, max atom move = 1 2.30087e-06 Iterations, force evaluations = 665 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1658 | 2.1658 | 2.1658 | 0.0 | 79.88 Neigh | 0.12307 | 0.12307 | 0.12307 | 0.0 | 4.54 Comm | 0.078222 | 0.078222 | 0.078222 | 0.0 | 2.88 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.03 Other | | 0.3432 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 48 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 : 221330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221330 -22.975747 -22.975747 -70.611387 4.3972288 -2.098633 -214.13276 -22.975747 0 221400 -22.977445 -22.977445 0.19665318 -10.130768 12.531088 -1.810361 -22.977445 0 221500 -22.977479 -22.977479 0.0047468957 0.050074208 0.015591662 -0.051425183 -22.977479 0 221600 -22.977479 -22.977479 0.0012945381 0.0030153391 0.00064799441 0.00022028071 -22.977479 0 221648 -22.977479 -22.977479 0.0020770147 0.0026570884 0.0024659208 0.001108035 -22.977479 0 Loop time of 1.20423 on 1 procs for 318 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9757470897 -22.9774794476 -22.9774794476 Force two-norm initial, final = 0.231128 3.99817e-06 Force max component initial, final = 0.222061 2.75362e-06 Final line search alpha, max atom move = 1 2.75362e-06 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90943 | 0.90943 | 0.90943 | 0.0 | 75.52 Neigh | 0.11361 | 0.11361 | 0.11361 | 0.0 | 9.43 Comm | 0.04176 | 0.04176 | 0.04176 | 0.0 | 3.47 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.03 Other | | 0.139 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 221648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221648 -22.992443 -22.992443 -73.984706 -0.72682368 1.0260532 -222.25335 -22.992443 0 221700 -22.994268 -22.994268 7.7395248 -3.8786581 39.262192 -12.16496 -22.994268 0 221800 -22.994337 -22.994337 0.31318077 -1.2714311 1.2343777 0.97659564 -22.994337 0 221900 -22.994341 -22.994341 -0.78145705 0.16039922 -0.97694535 -1.527825 -22.994341 0 222000 -22.994342 -22.994342 1.163509 -2.4533195 5.4589442 0.4849022 -22.994342 0 222100 -22.994343 -22.994343 -0.018518624 -0.014061813 -0.013836598 -0.027657462 -22.994343 0 222200 -22.994343 -22.994343 0.0040579389 0.019202267 0.0015492065 -0.0085776563 -22.994343 0 222300 -22.994343 -22.994343 0.0041970387 0.0040569047 0.0057279797 0.0028062316 -22.994343 0 222400 -22.994343 -22.994343 -0.00074591344 -0.0010608081 -0.00046912774 -0.00070780445 -22.994343 0 222500 -22.994343 -22.994343 0.000284937 0.00065275225 -7.6660966e-05 0.00027871972 -22.994343 0 222600 -22.994343 -22.994343 -8.7870989e-06 -4.9944533e-05 3.1117298e-05 -7.5340614e-06 -22.994343 0 222700 -22.994343 -22.994343 5.1138102e-08 5.8098139e-07 -4.4759578e-07 2.00287e-08 -22.994343 0 222800 -22.994343 -22.994343 -8.193695e-08 -1.6508185e-08 -1.3538548e-07 -9.391719e-08 -22.994343 0 222865 -22.994343 -22.994343 7.7844521e-09 -5.2514109e-09 2.0895706e-08 7.7090616e-09 -22.994343 0 Loop time of 3.94343 on 1 procs for 1217 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9924427357 -22.9943426933 -22.9943426933 Force two-norm initial, final = 0.24 2.43627e-11 Force max component initial, final = 0.230352 2.1646e-11 Final line search alpha, max atom move = 1 2.1646e-11 Iterations, force evaluations = 1217 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4058 | 3.4058 | 3.4058 | 0.0 | 86.37 Neigh | 0.11499 | 0.11499 | 0.11499 | 0.0 | 2.92 Comm | 0.10678 | 0.10678 | 0.10678 | 0.0 | 2.71 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.01 Modify | 0.0014555 | 0.0014555 | 0.0014555 | 0.0 | 0.04 Other | | 0.3141 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 222865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222865 -23.009448 -23.009448 -74.326138 -8.8690453 4.0394942 -218.14886 -23.009448 0 222900 -23.011191 -23.011191 -0.88271802 0.1493171 -0.79713931 -2.0003318 -23.011191 0 223000 -23.011309 -23.011309 -1.3334494 -1.4532771 -2.8677824 0.32071133 -23.011309 0 223100 -23.01131 -23.01131 -0.56124686 -0.66143309 -1.659353 0.63704554 -23.01131 0 223200 -23.011311 -23.011311 0.023865587 0.10695478 0.5381387 -0.57349671 -23.011311 0 223300 -23.011311 -23.011311 0.0024386496 0.16815634 0.045610885 -0.20645128 -23.011311 0 223400 -23.011311 -23.011311 -0.042085766 0.0062275623 -0.02818026 -0.1043046 -23.011311 0 223500 -23.011311 -23.011311 0.0041166266 0.010711061 0.0071023394 -0.0054635204 -23.011311 0 223600 -23.011311 -23.011311 5.1831053e-05 -0.00016416594 -0.00020929874 0.00052895784 -23.011311 0 223700 -23.011311 -23.011311 0.00030943782 0.00020999063 0.00019800648 0.00052031634 -23.011311 0 223800 -23.011311 -23.011311 0.00029975909 0.00040554082 0.00041216142 8.1575033e-05 -23.011311 0 223900 -23.011311 -23.011311 7.750277e-05 0.00033427338 0.00038791223 -0.0004896773 -23.011311 0 223931 -23.011311 -23.011311 2.0302479e-06 -7.2340007e-06 -7.9139878e-06 2.1238732e-05 -23.011311 0 Loop time of 3.65146 on 1 procs for 1066 steps with 116 atoms 44.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0094482833 -23.0113112412 -23.0113112412 Force two-norm initial, final = 0.235936 9.02926e-08 Force max component initial, final = 0.22597 2.2002e-08 Final line search alpha, max atom move = 0.5 1.1001e-08 Iterations, force evaluations = 1066 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1643 | 3.1643 | 3.1643 | 0.0 | 86.66 Neigh | 0.10896 | 0.10896 | 0.10896 | 0.0 | 2.98 Comm | 0.095298 | 0.095298 | 0.095298 | 0.0 | 2.61 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.01 Modify | 0.0013847 | 0.0013847 | 0.0013847 | 0.0 | 0.04 Other | | 0.2812 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 37 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 : 223931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223931 -23.025243 -23.025243 -69.076538 -19.16044 9.2615678 -197.33074 -23.025243 0 224000 -23.02673 -23.02673 -14.610025 5.0763556 -32.963495 -15.942936 -23.02673 0 224100 -23.026744 -23.026744 -0.91097873 -0.47955646 -0.19871399 -2.0546657 -23.026744 0 224200 -23.026748 -23.026748 -1.1951519 -0.26999303 0.15779072 -3.4732533 -23.026748 0 224300 -23.026753 -23.026753 0.3825499 0.7539688 0.080142967 0.31353793 -23.026753 0 224400 -23.026754 -23.026754 0.087830324 0.092173255 0.069609826 0.10170789 -23.026754 0 224500 -23.026754 -23.026754 0.018404909 0.10364437 -0.038058166 -0.01037148 -23.026754 0 224600 -23.026754 -23.026754 -0.003525237 0.011294351 -0.013956889 -0.0079131729 -23.026754 0 224700 -23.026754 -23.026754 0.014274267 0.02547872 0.025717482 -0.0083734019 -23.026754 0 224800 -23.026754 -23.026754 -0.0010988039 0.00082346774 0.00078254682 -0.0049024262 -23.026754 0 224900 -23.026754 -23.026754 -0.0012900066 -0.0012548958 -0.0013190081 -0.001296116 -23.026754 0 225000 -23.026754 -23.026754 0.00034619424 0.00031423082 0.00032318404 0.00040116787 -23.026754 0 225100 -23.026754 -23.026754 0.00030348774 0.0002744513 0.00025055166 0.00038546026 -23.026754 0 225200 -23.026754 -23.026754 4.0303773e-07 4.0458212e-07 4.1415802e-07 3.9037305e-07 -23.026754 0 225201 -23.026754 -23.026754 -2.1561601e-07 9.9358675e-09 1.9828668e-08 -6.7661256e-07 -23.026754 0 Loop time of 4.26837 on 1 procs for 1270 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0252429229 -23.0267536735 -23.0267536735 Force two-norm initial, final = 0.214362 8.71805e-10 Force max component initial, final = 0.204294 7.00552e-10 Final line search alpha, max atom move = 1 7.00552e-10 Iterations, force evaluations = 1270 2538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5804 | 3.5804 | 3.5804 | 0.0 | 83.88 Neigh | 0.090585 | 0.090585 | 0.090585 | 0.0 | 2.12 Comm | 0.15513 | 0.15513 | 0.15513 | 0.0 | 3.63 Output | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.01 Modify | 0.0015905 | 0.0015905 | 0.0015905 | 0.0 | 0.04 Other | | 0.4403 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 31 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225201 -23.037678 -23.037678 -52.822179 -27.857004 18.293466 -148.903 -23.037678 0 225300 -23.038535 -23.038535 -1.1163686 -3.2908592 1.8193174 -1.877564 -23.038535 0 225400 -23.038542 -23.038542 -0.41681116 -0.32040809 0.090663836 -1.0206892 -23.038542 0 225500 -23.038543 -23.038543 0.72596423 0.45190006 1.5649513 0.16104133 -23.038543 0 225600 -23.038543 -23.038543 -0.013205275 0.047414683 -0.045107355 -0.041923154 -23.038543 0 225700 -23.038543 -23.038543 -0.00083022492 -0.0014565343 -0.0062257643 0.0051916238 -23.038543 0 225800 -23.038543 -23.038543 -1.7652199e-05 1.4659595e-05 -9.680746e-05 2.9191269e-05 -23.038543 0 225900 -23.038543 -23.038543 -6.829409e-07 -7.4742947e-07 -8.819045e-07 -4.1948873e-07 -23.038543 0 225919 -23.038543 -23.038543 -6.8942607e-09 -2.271405e-08 -1.3220512e-08 1.525178e-08 -23.038543 0 Loop time of 2.51641 on 1 procs for 718 steps with 116 atoms 41.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0376776708 -23.0385432852 -23.0385432852 Force two-norm initial, final = 0.164792 7.50486e-10 Force max component initial, final = 0.154083 1.69772e-10 Final line search alpha, max atom move = 0.5 8.4886e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0884 | 2.0884 | 2.0884 | 0.0 | 82.99 Neigh | 0.082944 | 0.082944 | 0.082944 | 0.0 | 3.30 Comm | 0.088758 | 0.088758 | 0.088758 | 0.0 | 3.53 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.03 Other | | 0.2553 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 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 : 225919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225919 -23.044559 -23.044559 -29.776259 -37.777103 29.00773 -80.559404 -23.044559 0 226000 -23.044801 -23.044801 0.81951652 -0.64323682 -0.77583726 3.8776237 -23.044801 0 226100 -23.044805 -23.044805 0.3549849 0.39608084 -0.14452042 0.81339428 -23.044805 0 226200 -23.044805 -23.044805 0.41204742 0.053264128 0.50558445 0.67729369 -23.044805 0 226300 -23.044806 -23.044806 0.04401825 0.071606929 0.06021666 0.00023116025 -23.044806 0 226400 -23.044806 -23.044806 0.0034674993 0.0032491559 0.0043191964 0.0028341458 -23.044806 0 226500 -23.044806 -23.044806 2.9987612e-06 3.9391393e-06 2.6076888e-06 2.4494553e-06 -23.044806 0 226600 -23.044806 -23.044806 3.0922648e-09 6.1990209e-08 -4.8708984e-08 -4.0044308e-09 -23.044806 0 226614 -23.044806 -23.044806 -1.8084714e-09 -1.8718006e-09 -1.0799015e-09 -2.4737121e-09 -23.044806 0 Loop time of 2.0555 on 1 procs for 695 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 = -23.0445585152 -23.0448061782 -23.0448061782 Force two-norm initial, final = 0.100139 5.22131e-12 Force max component initial, final = 0.0833334 2.559e-12 Final line search alpha, max atom move = 1 2.559e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7368 | 1.7368 | 1.7368 | 0.0 | 84.49 Neigh | 0.048735 | 0.048735 | 0.048735 | 0.0 | 2.37 Comm | 0.10011 | 0.10011 | 0.10011 | 0.0 | 4.87 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.04 Other | | 0.1689 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226614 -23.044936 -23.044936 -1.2502332 -42.648643 39.154365 -0.25642119 -23.044936 0 226700 -23.044943 -23.044943 7.6524561e-06 -1.3758475e-05 -5.8645032e-05 9.5360875e-05 -23.044943 0 226734 -23.044943 -23.044943 8.9187507e-07 8.4854036e-06 -1.0732937e-05 4.9231587e-06 -23.044943 0 Loop time of 0.434486 on 1 procs for 120 steps with 116 atoms 41.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0449359763 -23.0449434773 -23.0449434773 Force two-norm initial, final = 0.0598794 1.54877e-08 Force max component initial, final = 0.044109 1.10985e-08 Final line search alpha, max atom move = 1 1.10985e-08 Iterations, force evaluations = 120 240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37433 | 0.37433 | 0.37433 | 0.0 | 86.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069745 | 0.0069745 | 0.0069745 | 0.0 | 1.61 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Other | | 0.053 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59874 ave 59874 max 59874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59874 Ave neighs/atom = 516.155 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 : 226734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226734 -23.039764 -23.039764 23.496876 -42.575695 44.324188 68.742134 -23.039764 0 226800 -23.039938 -23.039938 2.91599 4.5916521 -1.885748 6.042066 -23.039938 0 226900 -23.039942 -23.039942 -0.58045668 -1.1510708 0.52095596 -1.1112552 -23.039942 0 227000 -23.039943 -23.039943 -0.31145862 -0.49473669 -0.44191145 0.0022722738 -23.039943 0 227100 -23.039943 -23.039943 0.0095265833 -0.0091305134 -0.015050771 0.052761034 -23.039943 0 227133 -23.039943 -23.039943 -0.0024903898 -0.00021105232 -0.001496468 -0.0057636491 -23.039943 0 Loop time of 1.33992 on 1 procs for 399 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0397637184 -23.0399426971 -23.0399426971 Force two-norm initial, final = 0.098017 8.13226e-06 Force max component initial, final = 0.0710955 5.96069e-06 Final line search alpha, max atom move = 1 5.96069e-06 Iterations, force evaluations = 399 797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.181 | 1.181 | 1.181 | 0.0 | 88.14 Neigh | 0.032395 | 0.032395 | 0.032395 | 0.0 | 2.42 Comm | 0.02165 | 0.02165 | 0.02165 | 0.0 | 1.62 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.03 Other | | 0.1043 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 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 : 227133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227133 -23.031377 -23.031377 41.873049 8.6069313 0.85176855 116.16045 -23.031377 0 227200 -23.031809 -23.031809 -3.3857124 -5.3949408 -0.31801794 -4.4441786 -23.031809 0 227300 -23.03182 -23.03182 -0.64288143 -1.2427467 -0.4911755 -0.19472209 -23.03182 0 227385 -23.03182 -23.03182 0.0015951784 0.0037342585 -0.001099076 0.0021503527 -23.03182 0 Loop time of 0.984573 on 1 procs for 252 steps with 116 atoms 40.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0313766626 -23.03182047 -23.03182047 Force two-norm initial, final = 0.125957 7.75516e-06 Force max component initial, final = 0.120154 3.86361e-06 Final line search alpha, max atom move = 1 3.86361e-06 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77906 | 0.77906 | 0.77906 | 0.0 | 79.13 Neigh | 0.065682 | 0.065682 | 0.065682 | 0.0 | 6.67 Comm | 0.079939 | 0.079939 | 0.079939 | 0.0 | 8.12 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.03 Other | | 0.05954 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 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 : 227385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227385 -23.021903 -23.021903 47.344954 -35.227586 40.470151 136.7923 -23.021903 0 227400 -23.022428 -23.022428 -5.6012374 -10.554562 -3.2268144 -3.0223358 -23.022428 0 227500 -23.022518 -23.022518 -0.9670758 -1.0561852 -0.31879897 -1.5262433 -23.022518 0 227600 -23.022518 -23.022518 -0.13226685 -0.028420805 0.19782941 -0.56620915 -23.022518 0 227700 -23.022518 -23.022518 -0.00054008319 0.0073732298 -0.0018544775 -0.0071390019 -23.022518 0 227800 -23.022518 -23.022518 0.00051180736 0.0013375802 0.0020849325 -0.0018870906 -23.022518 0 227900 -23.022518 -23.022518 0.00038440128 0.0020341726 -0.00073104768 -0.00014992107 -23.022518 0 227954 -23.022518 -23.022518 0.00016403339 -0.00030015045 0.00044009703 0.00035215359 -23.022518 0 Loop time of 1.85364 on 1 procs for 569 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0219027749 -23.0225177997 -23.0225177997 Force two-norm initial, final = 0.158066 7.84984e-07 Force max component initial, final = 0.141529 4.55411e-07 Final line search alpha, max atom move = 1 4.55411e-07 Iterations, force evaluations = 569 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5993 | 1.5993 | 1.5993 | 0.0 | 86.28 Neigh | 0.069013 | 0.069013 | 0.069013 | 0.0 | 3.72 Comm | 0.044338 | 0.044338 | 0.044338 | 0.0 | 2.39 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.04 Other | | 0.1402 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 17 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 : 227954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227954 -23.011709 -23.011709 51.650604 -31.628726 37.671769 148.90877 -23.011709 0 228000 -23.01239 -23.01239 1.1887682 4.9520461 -5.0496781 3.6639367 -23.01239 0 228100 -23.012429 -23.012429 -0.089445922 -0.24149012 -0.011203421 -0.015644224 -23.012429 0 228200 -23.012429 -23.012429 0.03498799 0.070808852 0.019878186 0.014276931 -23.012429 0 228300 -23.012429 -23.012429 -0.0013665287 -0.0010254113 -0.0073762179 0.0043020431 -23.012429 0 228400 -23.012429 -23.012429 0.0044044216 0.0099164285 0.0099142302 -0.006617394 -23.012429 0 228500 -23.012429 -23.012429 -9.5497808e-05 0.0071237105 0.0058166474 -0.013226851 -23.012429 0 228600 -23.012429 -23.012429 -0.0023003405 0.00068218545 0.00048978491 -0.008072992 -23.012429 0 228640 -23.012429 -23.012429 -0.0021172027 -0.002758095 -0.0027947172 -0.00079879581 -23.012429 0 Loop time of 2.43513 on 1 procs for 686 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0117092984 -23.0124294144 -23.0124294144 Force two-norm initial, final = 0.169041 4.30791e-06 Force max component initial, final = 0.154108 2.89295e-06 Final line search alpha, max atom move = 1 2.89295e-06 Iterations, force evaluations = 686 1371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.064 | 2.064 | 2.064 | 0.0 | 84.76 Neigh | 0.055173 | 0.055173 | 0.055173 | 0.0 | 2.27 Comm | 0.058052 | 0.058052 | 0.058052 | 0.0 | 2.38 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.03 Other | | 0.2569 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 23 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 : 228640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228640 -23.002148 -23.002148 49.889267 -27.595252 32.70747 144.55558 -23.002148 0 228700 -23.002791 -23.002791 1.5129591 -0.15489856 -12.176887 16.870663 -23.002791 0 228800 -23.002809 -23.002809 -0.29122731 -0.50856898 -0.03629822 -0.32881474 -23.002809 0 228900 -23.00281 -23.00281 -0.35578255 -0.36294318 -0.050108404 -0.65429606 -23.00281 0 229000 -23.00281 -23.00281 0.043335414 0.76151819 -0.10264532 -0.52886662 -23.00281 0 229100 -23.00281 -23.00281 0.040650198 0.03389673 0.030271985 0.057781879 -23.00281 0 229154 -23.00281 -23.00281 0.01111757 0.0088998793 0.010905125 0.013547706 -23.00281 0 Loop time of 1.86974 on 1 procs for 514 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0021480994 -23.0028098445 -23.0028098445 Force two-norm initial, final = 0.162481 2.02894e-05 Force max component initial, final = 0.149649 1.40245e-05 Final line search alpha, max atom move = 1 1.40245e-05 Iterations, force evaluations = 514 1027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5068 | 1.5068 | 1.5068 | 0.0 | 80.59 Neigh | 0.041685 | 0.041685 | 0.041685 | 0.0 | 2.23 Comm | 0.13573 | 0.13573 | 0.13573 | 0.0 | 7.26 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.04 Other | | 0.1847 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 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 : 229154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229154 -22.993891 -22.993891 43.403994 -22.694509 26.506292 126.4002 -22.993891 0 229200 -22.994379 -22.994379 0.16125145 0.60097078 0.24355942 -0.36077585 -22.994379 0 229300 -22.994399 -22.994399 -0.87107383 -0.9615269 -0.83055424 -0.82114035 -22.994399 0 229400 -22.994399 -22.994399 -0.00079611058 -0.025496403 -0.046781062 0.069889133 -22.994399 0 229500 -22.994399 -22.994399 -0.00097183841 0.0019986644 0.0060046131 -0.010918793 -22.994399 0 229600 -22.994399 -22.994399 -0.0050843502 -0.0029370197 -0.0074667155 -0.0048493154 -22.994399 0 229645 -22.994399 -22.994399 0.0010168065 0.00034477686 0.0010282383 0.0016774043 -22.994399 0 Loop time of 1.78289 on 1 procs for 491 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9938909629 -22.9943989745 -22.9943989745 Force two-norm initial, final = 0.141388 2.1162e-06 Force max component initial, final = 0.130894 1.73699e-06 Final line search alpha, max atom move = 1 1.73699e-06 Iterations, force evaluations = 491 981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3719 | 1.3719 | 1.3719 | 0.0 | 76.95 Neigh | 0.032386 | 0.032386 | 0.032386 | 0.0 | 1.82 Comm | 0.068543 | 0.068543 | 0.068543 | 0.0 | 3.84 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.016291 | 0.016291 | 0.016291 | 0.0 | 0.91 Other | | 0.2937 | | | 16.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 19 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 : 229645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229645 -22.987271 -22.987271 35.673116 -16.986382 20.904182 103.10155 -22.987271 0 229700 -22.9876 -22.9876 -2.136946 -0.93331822 -3.7913011 -1.6862186 -22.9876 0 229800 -22.987607 -22.987607 -0.032541922 -0.069065449 -0.098533337 0.069973019 -22.987607 0 229900 -22.987607 -22.987607 -0.05610489 0.090047851 -0.027274661 -0.23108786 -22.987607 0 230000 -22.987607 -22.987607 -0.00011349415 -0.00057452069 -0.004756999 0.0049910373 -22.987607 0 230100 -22.987607 -22.987607 0.0019386722 7.6365585e-05 0.0030373699 0.0027022812 -22.987607 0 230200 -22.987607 -22.987607 1.6517441e-05 1.0325909e-05 2.199608e-05 1.7230334e-05 -22.987607 0 230274 -22.987607 -22.987607 1.4237883e-05 1.3382324e-05 1.6020983e-05 1.3310341e-05 -22.987607 0 Loop time of 2.51656 on 1 procs for 629 steps with 116 atoms 40.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9872712473 -22.9876072846 -22.9876072846 Force two-norm initial, final = 0.114836 2.57805e-08 Force max component initial, final = 0.106796 1.65985e-08 Final line search alpha, max atom move = 1 1.65985e-08 Iterations, force evaluations = 629 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0911 | 2.0911 | 2.0911 | 0.0 | 83.09 Neigh | 0.06624 | 0.06624 | 0.06624 | 0.0 | 2.63 Comm | 0.13306 | 0.13306 | 0.13306 | 0.0 | 5.29 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.03 Other | | 0.2252 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 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 : 230274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230274 -22.982456 -22.982456 26.285977 -12.427087 15.415757 75.869262 -22.982456 0 230300 -22.98262 -22.98262 3.9536456 1.3408928 6.6996378 3.8204064 -22.98262 0 230400 -22.982637 -22.982637 -0.19261465 -0.62874518 0.36412578 -0.31322454 -22.982637 0 230500 -22.982638 -22.982638 -0.12228074 -0.23809418 0.19462359 -0.32337163 -22.982638 0 230600 -22.982638 -22.982638 -0.14515511 -0.11519129 -0.13603154 -0.1842425 -22.982638 0 230700 -22.982638 -22.982638 -0.0010399725 -0.003826675 0.00056727897 0.00013947863 -22.982638 0 230800 -22.982638 -22.982638 -0.00012324695 -8.2879455e-05 -0.00011884263 -0.00016801878 -22.982638 0 230900 -22.982638 -22.982638 -1.2097619e-07 -9.191584e-07 7.3658798e-07 -1.8035817e-07 -22.982638 0 230953 -22.982638 -22.982638 -3.7645238e-09 -6.0305366e-09 -3.1860095e-09 -2.0770255e-09 -22.982638 0 Loop time of 2.32484 on 1 procs for 679 steps with 116 atoms 42.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9824557521 -22.9826376718 -22.9826376718 Force two-norm initial, final = 0.0844429 1.06485e-11 Force max component initial, final = 0.0786064 6.24938e-12 Final line search alpha, max atom move = 1 6.24938e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0008 | 2.0008 | 2.0008 | 0.0 | 86.06 Neigh | 0.017622 | 0.017622 | 0.017622 | 0.0 | 0.76 Comm | 0.065994 | 0.065994 | 0.065994 | 0.0 | 2.84 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.03 Other | | 0.2395 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 230953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230953 -22.979514 -22.979514 15.752902 -7.5417161 8.7204605 46.079962 -22.979514 0 231000 -22.97958 -22.97958 2.6502792 4.1573961 4.2160835 -0.42264213 -22.97958 0 231100 -22.979582 -22.979582 0.23226851 0.19000069 0.51719386 -0.010389009 -22.979582 0 231200 -22.979582 -22.979582 0.20830781 0.47730131 0.070140155 0.07748197 -22.979582 0 231300 -22.979582 -22.979582 0.23034001 0.23382637 0.3364735 0.12072016 -22.979582 0 231400 -22.979583 -22.979583 0.024678359 0.02183924 0.032806548 0.019389291 -22.979583 0 231500 -22.979583 -22.979583 -3.1541802e-05 3.5904586e-06 -7.9019519e-05 -1.9196345e-05 -22.979583 0 231600 -22.979583 -22.979583 -1.4824071e-06 -2.156927e-07 3.6987233e-07 -4.6014009e-06 -22.979583 0 231700 -22.979583 -22.979583 1.5195948e-08 6.6384668e-07 -5.516386e-07 -6.6620236e-08 -22.979583 0 231800 -22.979583 -22.979583 -1.6142161e-08 -1.4742779e-07 1.3320333e-07 -3.4202024e-08 -22.979583 0 231844 -22.979583 -22.979583 -3.9668468e-08 -1.8923706e-07 -5.2792784e-09 7.5510936e-08 -22.979583 0 Loop time of 3.70598 on 1 procs for 891 steps with 116 atoms 36.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.979513858 -22.9795826477 -22.9795826477 Force two-norm initial, final = 0.0511894 2.11736e-10 Force max component initial, final = 0.0477506 1.96122e-10 Final line search alpha, max atom move = 1 1.96122e-10 Iterations, force evaluations = 891 1779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.17 | 3.17 | 3.17 | 0.0 | 85.54 Neigh | 0.034702 | 0.034702 | 0.034702 | 0.0 | 0.94 Comm | 0.12352 | 0.12352 | 0.12352 | 0.0 | 3.33 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0012162 | 0.0012162 | 0.0012162 | 0.0 | 0.03 Other | | 0.3764 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231844 -22.978464 -22.978464 5.5479448 -3.2742975 3.1644284 16.753704 -22.978464 0 231900 -22.978473 -22.978473 -0.32852875 -0.55468218 -0.12899047 -0.3019136 -22.978473 0 232000 -22.978474 -22.978474 -0.00011273722 -0.064483608 0.066719215 -0.0025738186 -22.978474 0 232100 -22.978474 -22.978474 0.042170681 0.106975 0.088573564 -0.069036524 -22.978474 0 232200 -22.978474 -22.978474 0.00027873194 0.00027520678 0.00030454072 0.00025644832 -22.978474 0 232203 -22.978474 -22.978474 -1.6313867e-05 -0.00026914412 0.00013440018 8.5802339e-05 -22.978474 0 Loop time of 1.47577 on 1 procs for 359 steps with 116 atoms 37.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9784643267 -22.9784736064 -22.9784736064 Force two-norm initial, final = 0.0187062 8.5751e-07 Force max component initial, final = 0.017363 2.78945e-07 Final line search alpha, max atom move = 1 2.78945e-07 Iterations, force evaluations = 359 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.254 | 1.254 | 1.254 | 0.0 | 84.97 Neigh | 0.011451 | 0.011451 | 0.011451 | 0.0 | 0.78 Comm | 0.040996 | 0.040996 | 0.040996 | 0.0 | 2.78 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.03 Other | | 0.1687 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232203 -22.979303 -22.979303 -4.650671 1.3479164 -2.4712337 -12.828696 -22.979303 0 232300 -22.979308 -22.979308 0.13482328 -0.11883491 -0.0025954174 0.52590017 -22.979308 0 232400 -22.979308 -22.979308 -0.0013611636 -0.15048281 -0.084854302 0.23125362 -22.979308 0 232500 -22.979308 -22.979308 0.0015375657 -0.038195876 0.0017014501 0.041107123 -22.979308 0 232583 -22.979308 -22.979308 0.0040006056 0.0033506968 0.0037760213 0.0048750988 -22.979308 0 Loop time of 1.18443 on 1 procs for 380 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 = -22.9793027813 -22.9793077976 -22.9793077976 Force two-norm initial, final = 0.0140935 9.92811e-06 Force max component initial, final = 0.0132957 5.05259e-06 Final line search alpha, max atom move = 1 5.05259e-06 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99075 | 0.99075 | 0.99075 | 0.0 | 83.65 Neigh | 0.0048499 | 0.0048499 | 0.0048499 | 0.0 | 0.41 Comm | 0.048701 | 0.048701 | 0.048701 | 0.0 | 4.11 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.04 Other | | 0.1396 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232583 -22.982035 -22.982035 -13.122559 7.9050501 -7.5310654 -39.741661 -22.982035 0 232600 -22.982082 -22.982082 -0.83308779 1.9937407 -0.52395079 -3.9690532 -22.982082 0 232700 -22.982089 -22.982089 -0.050858964 0.058926285 -0.098407037 -0.11309614 -22.982089 0 232800 -22.982089 -22.982089 -0.01167559 0.0080071079 0.057967875 -0.10100175 -22.982089 0 232900 -22.982089 -22.982089 0.0094285461 -0.0036924834 0.050204922 -0.0182268 -22.982089 0 232954 -22.982089 -22.982089 -7.2640571e-05 7.8034799e-05 -6.0781644e-05 -0.00023517487 -22.982089 0 Loop time of 1.4539 on 1 procs for 371 steps with 116 atoms 38.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9820349836 -22.9820888222 -22.9820888222 Force two-norm initial, final = 0.0443876 2.14252e-06 Force max component initial, final = 0.0411872 5.54602e-07 Final line search alpha, max atom move = 0.5 2.77301e-07 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1728 | 1.1728 | 1.1728 | 0.0 | 80.67 Neigh | 0.023763 | 0.023763 | 0.023763 | 0.0 | 1.63 Comm | 0.10019 | 0.10019 | 0.10019 | 0.0 | 6.89 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.03 Other | | 0.1566 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 232954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232954 -22.986645 -22.986645 -21.696923 12.073846 -11.67319 -65.491426 -22.986645 0 233000 -22.986792 -22.986792 -0.060519277 -0.1275514 0.30214414 -0.35615057 -22.986792 0 233100 -22.986796 -22.986796 -0.37413667 -0.19401022 -0.76085333 -0.16754645 -22.986796 0 233200 -22.986796 -22.986796 0.086204549 0.17074643 -0.13524639 0.2231136 -22.986796 0 233300 -22.986796 -22.986796 0.0066158581 0.021732413 0.0052773024 -0.007162141 -22.986796 0 233356 -22.986796 -22.986796 -3.043103e-06 2.26017e-05 1.208606e-05 -4.381707e-05 -22.986796 0 Loop time of 1.22292 on 1 procs for 402 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9866453735 -22.9867961161 -22.9867961161 Force two-norm initial, final = 0.0728992 1.75692e-07 Force max component initial, final = 0.0678671 4.54073e-08 Final line search alpha, max atom move = 0.5 2.27037e-08 Iterations, force evaluations = 402 803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0603 | 1.0603 | 1.0603 | 0.0 | 86.70 Neigh | 0.035038 | 0.035038 | 0.035038 | 0.0 | 2.87 Comm | 0.031925 | 0.031925 | 0.031925 | 0.0 | 2.61 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.04 Other | | 0.09502 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 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 : 233356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233356 -22.993052 -22.993052 -30.781009 15.39235 -17.864705 -89.87067 -22.993052 0 233400 -22.993327 -22.993327 1.2365124 -2.773974 5.9326344 0.55087669 -22.993327 0 233500 -22.993342 -22.993342 -0.0079353356 -0.16353371 0.58417248 -0.44444477 -22.993342 0 233600 -22.993342 -22.993342 0.16833805 -0.50974881 0.23631378 0.77844919 -22.993342 0 233700 -22.993342 -22.993342 0.091473457 0.080079757 0.25186885 -0.057528231 -22.993342 0 233800 -22.993342 -22.993342 5.8329683e-05 -7.8701518e-05 -0.00014555484 0.0003992454 -22.993342 0 233900 -22.993342 -22.993342 1.1742722e-05 2.5053591e-05 6.1817591e-06 3.9928169e-06 -22.993342 0 234000 -22.993342 -22.993342 4.3344222e-06 1.0169474e-05 2.1619909e-06 6.7180162e-07 -22.993342 0 234062 -22.993342 -22.993342 -2.4038158e-08 2.167228e-07 -3.1154764e-07 2.2710366e-08 -22.993342 0 Loop time of 2.92931 on 1 procs for 706 steps with 116 atoms 38.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9930518505 -22.9933422249 -22.9933422249 Force two-norm initial, final = 0.100169 2.76606e-09 Force max component initial, final = 0.0931164 6.09531e-10 Final line search alpha, max atom move = 0.5 3.04765e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3981 | 2.3981 | 2.3981 | 0.0 | 81.87 Neigh | 0.042106 | 0.042106 | 0.042106 | 0.0 | 1.44 Comm | 0.13767 | 0.13767 | 0.13767 | 0.0 | 4.70 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.03 Other | | 0.3504 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 234062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234062 -23.001095 -23.001095 -37.806363 19.272775 -22.91052 -109.78134 -23.001095 0 234100 -23.001514 -23.001514 -7.8391939 0.76448369 -11.791304 -12.490762 -23.001514 0 234200 -23.001537 -23.001537 -1.3629428 -2.8548704 -2.1121876 0.87822956 -23.001537 0 234300 -23.001539 -23.001539 0.78291715 0.50206268 1.3197152 0.52697357 -23.001539 0 234400 -23.00154 -23.00154 0.93306916 1.0547096 0.53607735 1.2084206 -23.00154 0 234500 -23.001541 -23.001541 0.0038066373 -0.0088589353 0.012497914 0.0077809333 -23.001541 0 234600 -23.001541 -23.001541 1.4598401e-05 8.407499e-05 -3.625103e-06 -3.6654685e-05 -23.001541 0 234700 -23.001541 -23.001541 -1.0666161e-05 -2.0439288e-05 -3.1946494e-06 -8.3645466e-06 -23.001541 0 234775 -23.001541 -23.001541 -6.9677063e-11 -1.5218568e-09 -4.6916093e-10 1.7819865e-09 -23.001541 0 Loop time of 3.31617 on 1 procs for 713 steps with 116 atoms 35.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0010945161 -23.0015406753 -23.0015406753 Force two-norm initial, final = 0.122736 2.37761e-10 Force max component initial, final = 0.113721 4.70773e-11 Final line search alpha, max atom move = 0.5 2.35386e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.829 | 2.829 | 2.829 | 0.0 | 85.31 Neigh | 0.088739 | 0.088739 | 0.088739 | 0.0 | 2.68 Comm | 0.084246 | 0.084246 | 0.084246 | 0.0 | 2.54 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.03 Other | | 0.313 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 234775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234775 -23.010452 -23.010452 -43.48827 23.26307 -28.046289 -125.68159 -23.010452 0 234800 -23.010978 -23.010978 -1.7869249 -3.7974287 -2.3465834 0.78323746 -23.010978 0 234900 -23.01104 -23.01104 -1.1657471 -0.0058542883 -0.2950135 -3.1963734 -23.01104 0 235000 -23.011041 -23.011041 0.067211695 -0.24868444 0.15643638 0.29388315 -23.011041 0 235100 -23.011042 -23.011042 -0.15171673 0.030987036 -0.051390263 -0.43474696 -23.011042 0 235200 -23.011042 -23.011042 0.086259203 0.0376984 0.16178471 0.059294498 -23.011042 0 235300 -23.011042 -23.011042 0.0018896138 0.027043908 -0.013499054 -0.0078760126 -23.011042 0 235400 -23.011042 -23.011042 0.00042272027 -0.0015810447 0.00093425444 0.0019149511 -23.011042 0 235494 -23.011042 -23.011042 -9.1882527e-07 -8.8242922e-07 -1.0912162e-06 -7.8283042e-07 -23.011042 0 Loop time of 3.54703 on 1 procs for 719 steps with 116 atoms 33.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0104521479 -23.0110415901 -23.0110415901 Force two-norm initial, final = 0.141063 6.20881e-08 Force max component initial, final = 0.130157 1.27331e-08 Final line search alpha, max atom move = 0.5 6.36655e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.949 | 2.949 | 2.949 | 0.0 | 83.14 Neigh | 0.062915 | 0.062915 | 0.062915 | 0.0 | 1.77 Comm | 0.15897 | 0.15897 | 0.15897 | 0.0 | 4.48 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.03 Other | | 0.375 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 235494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235494 -23.020503 -23.020503 -45.839066 27.558812 -32.274888 -132.80112 -23.020503 0 235500 -23.020954 -23.020954 -3.9766753 -7.1627451 -7.920148 3.1528674 -23.020954 0 235600 -23.021163 -23.021163 -0.0501629 -0.62836657 0.068912431 0.40896544 -23.021163 0 235700 -23.021165 -23.021165 -0.12311821 -0.55649817 0.38134808 -0.19420453 -23.021165 0 235800 -23.021165 -23.021165 -0.16700717 -0.36267136 -0.061170348 -0.077179795 -23.021165 0 235900 -23.021165 -23.021165 0.013440826 0.0098151386 0.067613217 -0.037105876 -23.021165 0 236000 -23.021165 -23.021165 9.7299778e-05 0.00015836373 -0.00065748562 0.00079102122 -23.021165 0 236044 -23.021165 -23.021165 0.00011325305 0.00045107678 -2.3898384e-06 -0.0001089278 -23.021165 0 Loop time of 2.14738 on 1 procs for 550 steps with 116 atoms 43.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0205034979 -23.0211648759 -23.0211648759 Force two-norm initial, final = 0.150159 5.9735e-07 Force max component initial, final = 0.137488 4.66784e-07 Final line search alpha, max atom move = 1 4.66784e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7124 | 1.7124 | 1.7124 | 0.0 | 79.75 Neigh | 0.12617 | 0.12617 | 0.12617 | 0.0 | 5.88 Comm | 0.090019 | 0.090019 | 0.090019 | 0.0 | 4.19 Output | 0.0045693 | 0.0045693 | 0.0045693 | 0.0 | 0.21 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.04 Other | | 0.2134 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 236044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236044 -23.030141 -23.030141 -42.777024 31.492248 -35.296788 -124.52653 -23.030141 0 236100 -23.030715 -23.030715 -3.0297577 -0.98220924 -4.0440954 -4.0629684 -23.030715 0 236200 -23.030734 -23.030734 0.36818685 -0.073112771 0.67977147 0.49790186 -23.030734 0 236300 -23.030734 -23.030734 0.01810238 -0.14453192 -0.034435516 0.23327458 -23.030734 0 236400 -23.030735 -23.030735 0.00047013479 0.024447306 0.03446858 -0.057505481 -23.030735 0 236500 -23.030735 -23.030735 -0.0021170349 -0.0028775771 -0.0024195021 -0.0010540256 -23.030735 0 236600 -23.030735 -23.030735 -0.00062094096 -0.0011435134 -0.00067426973 -4.5039763e-05 -23.030735 0 236700 -23.030735 -23.030735 -4.0059096e-05 -0.00014726034 4.1426393e-05 -1.4343341e-05 -23.030735 0 236750 -23.030735 -23.030735 3.7427732e-08 -5.634607e-06 7.1389851e-06 -1.3920949e-06 -23.030735 0 Loop time of 3.37887 on 1 procs for 706 steps with 116 atoms 36.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0301407512 -23.0307345347 -23.0307345347 Force two-norm initial, final = 0.143329 2.64853e-08 Force max component initial, final = 0.128881 7.38731e-09 Final line search alpha, max atom move = 0.5 3.69365e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8412 | 2.8412 | 2.8412 | 0.0 | 84.09 Neigh | 0.12599 | 0.12599 | 0.12599 | 0.0 | 3.73 Comm | 0.081733 | 0.081733 | 0.081733 | 0.0 | 2.42 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.03 Other | | 0.3287 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 236750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236750 -23.03769 -23.03769 -32.956608 33.726593 -36.755387 -95.841029 -23.03769 0 236800 -23.038033 -23.038033 1.4332451 6.9002625 -1.9907288 -0.60979819 -23.038033 0 236900 -23.038042 -23.038042 -0.047582104 0.034044819 0.019215686 -0.19600682 -23.038042 0 237000 -23.038043 -23.038043 0.0052191983 0.051139984 -0.23836783 0.20288544 -23.038043 0 237100 -23.038043 -23.038043 -0.0072774469 -0.012274818 -0.02862919 0.019071667 -23.038043 0 237200 -23.038043 -23.038043 0.0068825537 0.022887371 -0.0019310144 -0.00030869518 -23.038043 0 237300 -23.038043 -23.038043 -0.016689474 -0.016667633 -0.011091321 -0.022309468 -23.038043 0 237400 -23.038043 -23.038043 0.0005500325 -0.0010805897 5.1376525e-05 0.0026793107 -23.038043 0 237500 -23.038043 -23.038043 -3.2723392e-06 -3.2343762e-06 -5.9778496e-06 -6.0479198e-07 -23.038043 0 237600 -23.038043 -23.038043 -1.6119654e-06 -4.1124474e-06 -3.6699635e-07 -3.5645237e-07 -23.038043 0 237700 -23.038043 -23.038043 -6.5589509e-10 -2.1820793e-10 -4.004401e-10 -1.3490372e-09 -23.038043 0 237740 -23.038043 -23.038043 -8.4183104e-10 -9.8244795e-10 -9.726286e-10 -5.7041655e-10 -23.038043 0 Loop time of 4.4591 on 1 procs for 990 steps with 116 atoms 37.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.037689577 -23.0380426326 -23.0380426326 Force two-norm initial, final = 0.115858 1.57242e-12 Force max component initial, final = 0.0991638 1.01609e-12 Final line search alpha, max atom move = 1 1.01609e-12 Iterations, force evaluations = 990 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7496 | 3.7496 | 3.7496 | 0.0 | 84.09 Neigh | 0.045104 | 0.045104 | 0.045104 | 0.0 | 1.01 Comm | 0.15319 | 0.15319 | 0.15319 | 0.0 | 3.44 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.01 Modify | 0.0013959 | 0.0013959 | 0.0013959 | 0.0 | 0.03 Other | | 0.5095 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 17 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 : 237740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237740 -23.040994 -23.040994 -13.449446 35.655311 -34.663158 -41.340493 -23.040994 0 237800 -23.041062 -23.041062 -0.68908815 -3.2924457 0.50671052 0.71847067 -23.041062 0 237900 -23.041063 -23.041063 0.32701036 0.54041733 -0.049852495 0.49046625 -23.041063 0 238000 -23.041063 -23.041063 -0.154204 -0.16385428 -0.39547294 0.096715228 -23.041063 0 238100 -23.041064 -23.041064 -0.0062391735 -0.061036089 -0.017232185 0.059550753 -23.041064 0 238200 -23.041064 -23.041064 -0.0010284364 -0.0048544491 0.0013348761 0.00043426397 -23.041064 0 238300 -23.041064 -23.041064 -8.8854578e-07 2.5999792e-06 1.2475343e-06 -6.5131509e-06 -23.041064 0 238350 -23.041064 -23.041064 -5.5182051e-07 -1.4870529e-06 8.4846922e-07 -1.0168779e-06 -23.041064 0 Loop time of 2.56737 on 1 procs for 610 steps with 116 atoms 38.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0409937747 -23.0410635871 -23.0410635871 Force two-norm initial, final = 0.0681896 5.15775e-09 Force max component initial, final = 0.0427648 1.53788e-09 Final line search alpha, max atom move = 1 1.53788e-09 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1397 | 2.1397 | 2.1397 | 0.0 | 83.34 Neigh | 0.0073903 | 0.0073903 | 0.0073903 | 0.0 | 0.29 Comm | 0.12207 | 0.12207 | 0.12207 | 0.0 | 4.75 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.03 Other | | 0.2973 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238350 -23.038199 -23.038199 14.109685 34.543928 -28.995605 36.780733 -23.038199 0 238400 -23.038249 -23.038249 -1.9800932 -3.4420712 1.4143398 -3.9125482 -23.038249 0 238500 -23.038251 -23.038251 0.024938649 0.013880639 0.044580237 0.016355073 -23.038251 0 238600 -23.038251 -23.038251 -0.0011787353 -0.0037166465 0.00067779876 -0.00049735818 -23.038251 0 238700 -23.038251 -23.038251 7.9322158e-05 -0.00041728001 0.00028287709 0.00037236939 -23.038251 0 238705 -23.038251 -23.038251 2.1590844e-08 -6.5599166e-08 3.1168967e-07 -1.8131798e-07 -23.038251 0 Loop time of 1.76459 on 1 procs for 355 steps with 116 atoms 33.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0381991808 -23.0382505078 -23.0382505078 Force two-norm initial, final = 0.0613367 7.33512e-08 Force max component initial, final = 0.0380448 1.55855e-08 Final line search alpha, max atom move = 0.5 7.79274e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5144 | 1.5144 | 1.5144 | 0.0 | 85.82 Neigh | 0.004683 | 0.004683 | 0.004683 | 0.0 | 0.27 Comm | 0.043129 | 0.043129 | 0.043129 | 0.0 | 2.44 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.03 Other | | 0.2018 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 238705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238705 -23.028934 -23.028934 44.53062 29.680455 -20.544584 124.45599 -23.028934 0 238800 -23.02945 -23.02945 1.5714133 2.8384021 -0.79816992 2.6740077 -23.02945 0 238900 -23.029452 -23.029452 0.12787488 0.93045926 -0.12026322 -0.4265714 -23.029452 0 239000 -23.029452 -23.029452 -0.065266788 0.070884187 -0.22619527 -0.040489276 -23.029452 0 239100 -23.029452 -23.029452 -0.010283607 0.048002698 -0.005964675 -0.072888844 -23.029452 0 239200 -23.029452 -23.029452 1.8200729e-06 -0.00050109984 0.0056476167 -0.0051410567 -23.029452 0 239300 -23.029452 -23.029452 -0.00014454525 0.0010132832 -0.0015473314 0.0001004125 -23.029452 0 239400 -23.029452 -23.029452 -3.6865992e-06 -2.0324813e-05 4.3263065e-06 4.9387084e-06 -23.029452 0 239423 -23.029452 -23.029452 -4.1657355e-08 -4.7180825e-08 1.3785469e-08 -9.1576711e-08 -23.029452 0 Loop time of 2.90706 on 1 procs for 718 steps with 116 atoms 41.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0289339337 -23.029452457 -23.029452457 Force two-norm initial, final = 0.139825 3.10356e-09 Force max component initial, final = 0.128744 5.84815e-10 Final line search alpha, max atom move = 0.5 2.92408e-10 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4333 | 2.4333 | 2.4333 | 0.0 | 83.70 Neigh | 0.099731 | 0.099731 | 0.099731 | 0.0 | 3.43 Comm | 0.10609 | 0.10609 | 0.10609 | 0.0 | 3.65 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.03 Other | | 0.2667 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 239423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239423 -23.014809 -23.014809 70.085232 21.928131 -12.013498 200.34106 -23.014809 0 239500 -23.01606 -23.01606 1.267848 -4.8265696 -3.4143381 12.044452 -23.01606 0 239600 -23.016073 -23.016073 0.044141988 -0.11616657 -0.025879381 0.27447192 -23.016073 0 239700 -23.016074 -23.016074 -0.10303646 0.090370286 -0.53964132 0.14016164 -23.016074 0 239800 -23.016074 -23.016074 0.0033671577 -0.048848694 0.036735013 0.022215154 -23.016074 0 239900 -23.016074 -23.016074 -4.370885e-06 2.4527577e-05 8.935632e-05 -0.00012699655 -23.016074 0 240000 -23.016074 -23.016074 2.6409968e-07 8.8663393e-07 2.0080325e-06 -2.1023674e-06 -23.016074 0 240100 -23.016074 -23.016074 -2.3747101e-10 3.524679e-08 4.4549659e-08 -8.0508862e-08 -23.016074 0 240135 -23.016074 -23.016074 -1.7521143e-09 7.5677708e-09 -1.0468157e-08 -2.3559568e-09 -23.016074 0 Loop time of 3.23865 on 1 procs for 712 steps with 116 atoms 38.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0148094149 -23.0160737523 -23.0160737523 Force two-norm initial, final = 0.218331 4.44968e-11 Force max component initial, final = 0.207296 1.08362e-11 Final line search alpha, max atom move = 0.5 5.41812e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6442 | 2.6442 | 2.6442 | 0.0 | 81.65 Neigh | 0.14145 | 0.14145 | 0.14145 | 0.0 | 4.37 Comm | 0.093351 | 0.093351 | 0.093351 | 0.0 | 2.88 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.028426 | 0.028426 | 0.028426 | 0.0 | 0.88 Other | | 0.331 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 240135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240135 -22.998366 -22.998366 84.842598 11.109277 -4.6133242 248.03184 -22.998366 0 240200 -23.000169 -23.000169 -1.3908252 -6.6220347 0.044610704 2.4049483 -23.000169 0 240300 -23.000218 -23.000218 0.7596342 0.30715751 2.1841572 -0.21241206 -23.000218 0 240400 -23.000218 -23.000218 0.12197534 -0.10316121 0.17633981 0.29274741 -23.000218 0 240500 -23.000218 -23.000218 0.015965436 0.017753164 0.0066514738 0.02349167 -23.000218 0 240600 -23.000218 -23.000218 -4.7973399e-07 -4.1947454e-07 -4.9290132e-06 3.9092858e-06 -23.000218 0 240700 -23.000218 -23.000218 9.9147966e-09 2.5484623e-08 2.8743325e-08 -2.4483559e-08 -23.000218 0 240769 -23.000218 -23.000218 -7.1855728e-10 -4.2165337e-10 -1.6664465e-09 -6.7572e-11 -23.000218 0 Loop time of 2.51423 on 1 procs for 634 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9983656102 -23.0002182163 -23.0002182163 Force two-norm initial, final = 0.268544 3.25296e-12 Force max component initial, final = 0.256747 1.72582e-12 Final line search alpha, max atom move = 1 1.72582e-12 Iterations, force evaluations = 634 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0986 | 2.0986 | 2.0986 | 0.0 | 83.47 Neigh | 0.10529 | 0.10529 | 0.10529 | 0.0 | 4.19 Comm | 0.051891 | 0.051891 | 0.051891 | 0.0 | 2.06 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.03 Other | | 0.2575 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 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 : 240769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240769 -22.98171 -22.98171 89.748352 1.6823597 0.89339393 266.6693 -22.98171 0 240800 -22.983678 -22.983678 -3.8891701 -3.9967426 -8.4317598 0.76099209 -22.983678 0 240900 -22.983781 -22.983781 0.80613541 3.9198337 0.52228225 -2.0237097 -22.983781 0 241000 -22.983782 -22.983782 -0.47212191 -0.62620293 -0.28015541 -0.51000738 -22.983782 0 241100 -22.983783 -22.983783 -0.49456156 -0.60402764 -0.53952931 -0.34012773 -22.983783 0 241200 -22.983783 -22.983783 -0.057035396 0.15378353 -0.18421714 -0.14067258 -22.983783 0 241300 -22.983783 -22.983783 0.011130166 0.015301016 0.010501319 0.0075881633 -22.983783 0 241400 -22.983783 -22.983783 -0.00059959544 5.817897e-05 -0.011799804 0.0099428387 -22.983783 0 241475 -22.983783 -22.983783 1.675758e-06 -1.1777107e-05 2.3373309e-06 1.4467051e-05 -22.983783 0 Loop time of 3.16342 on 1 procs for 706 steps with 116 atoms 37.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9817101953 -22.9837829482 -22.9837829482 Force two-norm initial, final = 0.28821 5.0921e-07 Force max component initial, final = 0.276177 1.24745e-07 Final line search alpha, max atom move = 0.5 6.23723e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5882 | 2.5882 | 2.5882 | 0.0 | 81.82 Neigh | 0.073025 | 0.073025 | 0.073025 | 0.0 | 2.31 Comm | 0.11407 | 0.11407 | 0.11407 | 0.0 | 3.61 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.03 Other | | 0.3869 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 31 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241475 -22.966084 -22.966084 86.663718 -5.1974818 2.8530333 262.3356 -22.966084 0 241500 -22.967906 -22.967906 -27.03152 -25.236929 -32.84401 -23.013621 -22.967906 0 241600 -22.968052 -22.968052 1.4245575 3.9259284 -1.3870679 1.734812 -22.968052 0 241700 -22.968052 -22.968052 0.058555104 0.058574039 0.13385009 -0.016758821 -22.968052 0 241800 -22.968052 -22.968052 0.0076119714 0.040122068 0.028507876 -0.04579403 -22.968052 0 241900 -22.968052 -22.968052 -0.0019837168 -0.010688976 0.0040360333 0.00070179293 -22.968052 0 242000 -22.968052 -22.968052 -0.00024514385 -0.0012916797 0.00048372852 7.2519644e-05 -22.968052 0 242100 -22.968052 -22.968052 -5.1678959e-06 -0.00093138368 0.00071495569 0.0002009243 -22.968052 0 242200 -22.968052 -22.968052 -0.00010986754 -4.6637232e-05 -0.0001974832 -8.5482179e-05 -22.968052 0 242300 -22.968052 -22.968052 -2.8684501e-05 -2.3159226e-05 -3.4209747e-05 -2.8684531e-05 -22.968052 0 242400 -22.968052 -22.968052 -4.950347e-07 1.3178248e-07 -9.9762551e-07 -6.1926107e-07 -22.968052 0 242500 -22.968052 -22.968052 -8.9142038e-07 -2.6279482e-06 9.5473794e-07 -1.0010509e-06 -22.968052 0 242543 -22.968052 -22.968052 4.3565154e-08 -1.6285863e-08 -5.5218766e-08 2.0220009e-07 -22.968052 0 Loop time of 4.80215 on 1 procs for 1068 steps with 116 atoms 36.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9660837023 -22.9680523094 -22.9680523094 Force two-norm initial, final = 0.283388 3.83856e-10 Force max component initial, final = 0.271836 2.09513e-10 Final line search alpha, max atom move = 0.5 1.04756e-10 Iterations, force evaluations = 1068 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9298 | 3.9298 | 3.9298 | 0.0 | 81.84 Neigh | 0.11433 | 0.11433 | 0.11433 | 0.0 | 2.38 Comm | 0.17906 | 0.17906 | 0.17906 | 0.0 | 3.73 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.01 Modify | 0.0015388 | 0.0015388 | 0.0015388 | 0.0 | 0.03 Other | | 0.5771 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 29 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 : 242543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242543 -22.952065 -22.952065 79.236572 -9.7737407 4.0365384 243.44692 -22.952065 0 242600 -22.953716 -22.953716 1.9379118 1.1394006 3.588135 1.0861999 -22.953716 0 242700 -22.953758 -22.953758 -0.65799662 -0.40031358 1.2964745 -2.8701508 -22.953758 0 242800 -22.953758 -22.953758 0.03245147 0.20255077 -0.097148789 -0.0080475701 -22.953758 0 242900 -22.953758 -22.953758 -0.00037169072 0.12274826 0.0099396569 -0.13380299 -22.953758 0 243000 -22.953758 -22.953758 0.05191628 0.029814378 0.066556211 0.059378252 -22.953758 0 243100 -22.953758 -22.953758 -0.012316084 -0.035970156 -0.010845029 0.0098669342 -22.953758 0 243200 -22.953758 -22.953758 -0.0012822182 -0.0017035459 0.0017021414 -0.0038452501 -22.953758 0 243255 -22.953758 -22.953758 0.00023258586 0.00011210511 0.00032305648 0.000262596 -22.953758 0 Loop time of 2.97335 on 1 procs for 712 steps with 116 atoms 39.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9520646606 -22.9537583501 -22.9537583501 Force two-norm initial, final = 0.262984 1.51028e-06 Force max component initial, final = 0.252402 3.35097e-07 Final line search alpha, max atom move = 0.5 1.67549e-07 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4371 | 2.4371 | 2.4371 | 0.0 | 81.96 Neigh | 0.13286 | 0.13286 | 0.13286 | 0.0 | 4.47 Comm | 0.1148 | 0.1148 | 0.1148 | 0.0 | 3.86 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.04 Other | | 0.2874 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59590 ave 59590 max 59590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59590 Ave neighs/atom = 513.707 Neighbor list builds = 35 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 : 243255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243255 -22.939931 -22.939931 70.5129 -10.518002 4.8724515 217.18425 -22.939931 0 243300 -22.941218 -22.941218 5.6760956 21.458043 -8.8797885 4.4500322 -22.941218 0 243400 -22.941263 -22.941263 -0.026010298 -0.31441079 -0.2571523 0.4935322 -22.941263 0 243500 -22.941264 -22.941264 0.51694684 0.5140896 0.50180484 0.53494608 -22.941264 0 243600 -22.941264 -22.941264 0.1913744 0.10860772 0.079567487 0.38594799 -22.941264 0 243700 -22.941264 -22.941264 -0.16320882 -0.19005643 -0.17881219 -0.12075783 -22.941264 0 243800 -22.941264 -22.941264 -0.02005827 -0.029324785 -0.019480407 -0.011369618 -22.941264 0 243900 -22.941264 -22.941264 -0.00040022865 -0.0070289855 -0.0095137193 0.015342019 -22.941264 0 244000 -22.941264 -22.941264 2.7447591e-05 -0.00034907449 0.0010030905 -0.00057167321 -22.941264 0 244005 -22.941264 -22.941264 1.6875436e-05 -8.8484326e-06 2.46623e-05 3.4812439e-05 -22.941264 0 Loop time of 3.31704 on 1 procs for 750 steps with 116 atoms 38.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.93993069 -22.9412640751 -22.9412640751 Force two-norm initial, final = 0.234531 1.24262e-06 Force max component initial, final = 0.225292 2.77943e-07 Final line search alpha, max atom move = 0.5 1.38971e-07 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7489 | 2.7489 | 2.7489 | 0.0 | 82.87 Neigh | 0.07831 | 0.07831 | 0.07831 | 0.0 | 2.36 Comm | 0.11847 | 0.11847 | 0.11847 | 0.0 | 3.57 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.03 Other | | 0.37 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59553 ave 59553 max 59553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59553 Ave neighs/atom = 513.388 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 : 244005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244005 -22.929689 -22.929689 58.854648 -13.206607 4.6295309 185.14102 -22.929689 0 244100 -22.930669 -22.930669 -1.3101284 0.59937393 -0.86905549 -3.6607038 -22.930669 0 244200 -22.93067 -22.93067 -0.010376924 -0.16730738 0.32179851 -0.1856219 -22.93067 0 244300 -22.93067 -22.93067 0.010228708 -0.011343855 0.042202516 -0.00017253764 -22.93067 0 244400 -22.93067 -22.93067 0.011347576 0.0001073417 0.021163795 0.01277159 -22.93067 0 244500 -22.93067 -22.93067 4.9492329e-06 8.6322022e-06 1.3651981e-05 -7.4364842e-06 -22.93067 0 244600 -22.93067 -22.93067 7.7307003e-06 5.7857531e-06 1.0515685e-05 6.8906626e-06 -22.93067 0 244700 -22.93067 -22.93067 4.4558041e-08 1.7039126e-08 4.3988334e-08 7.2646664e-08 -22.93067 0 244744 -22.93067 -22.93067 -2.0212656e-08 -1.8580819e-08 -1.0259761e-08 -3.1797387e-08 -22.93067 0 Loop time of 3.40599 on 1 procs for 739 steps with 116 atoms 41.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9296888126 -22.9306703686 -22.9306703686 Force two-norm initial, final = 0.200182 7.22811e-11 Force max component initial, final = 0.192145 3.30001e-11 Final line search alpha, max atom move = 1 3.30001e-11 Iterations, force evaluations = 739 1477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7137 | 2.7137 | 2.7137 | 0.0 | 79.67 Neigh | 0.094484 | 0.094484 | 0.094484 | 0.0 | 2.77 Comm | 0.10337 | 0.10337 | 0.10337 | 0.0 | 3.03 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.03 Other | | 0.4932 | | | 14.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59537 ave 59537 max 59537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59537 Ave neighs/atom = 513.25 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 : 244744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244744 -22.921281 -22.921281 47.7077 -12.814794 3.3270869 152.61081 -22.921281 0 244800 -22.921947 -22.921947 -6.6182445 2.7095966 -10.6563 -11.908031 -22.921947 0 244900 -22.921958 -22.921958 -0.55652591 -0.14363322 -1.263955 -0.26198947 -22.921958 0 245000 -22.921958 -22.921958 0.12975648 0.30282999 -0.034657624 0.12109707 -22.921958 0 245100 -22.921958 -22.921958 -0.022917652 -0.73105564 -0.22220649 0.88450918 -22.921958 0 245200 -22.921959 -22.921959 0.00054845977 0.00091691186 0.0020867675 -0.0013583 -22.921959 0 245286 -22.921959 -22.921959 -3.6815639e-05 -6.1857922e-05 -4.980793e-05 1.218935e-06 -22.921959 0 Loop time of 2.53478 on 1 procs for 542 steps with 116 atoms 41.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9212806948 -22.9219585345 -22.9219585345 Force two-norm initial, final = 0.165126 1.86207e-07 Force max component initial, final = 0.15845 6.42499e-08 Final line search alpha, max atom move = 1 6.42499e-08 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1317 | 2.1317 | 2.1317 | 0.0 | 84.10 Neigh | 0.060247 | 0.060247 | 0.060247 | 0.0 | 2.38 Comm | 0.10475 | 0.10475 | 0.10475 | 0.0 | 4.13 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.03 Other | | 0.237 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 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 : 245286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245286 -22.914651 -22.914651 37.538105 -11.061868 3.027209 120.64898 -22.914651 0 245300 -22.914998 -22.914998 -15.407878 -5.0736112 -34.442141 -6.7078821 -22.914998 0 245400 -22.91508 -22.91508 -0.22610102 -0.78110589 0.43712558 -0.33432275 -22.91508 0 245500 -22.91508 -22.91508 -0.012464484 -0.088966447 -0.14952137 0.20109437 -22.91508 0 245600 -22.91508 -22.91508 0.11982706 0.17508481 -0.010311673 0.19470804 -22.91508 0 245700 -22.91508 -22.91508 0.010653259 0.027895145 -0.0082438131 0.012308444 -22.91508 0 245753 -22.91508 -22.91508 -0.00054588791 -0.0018327582 -0.00023830054 0.00043339501 -22.91508 0 Loop time of 2.29066 on 1 procs for 467 steps with 116 atoms 36.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9146514436 -22.915080339 -22.915080339 Force two-norm initial, final = 0.130616 2.18124e-06 Force max component initial, final = 0.125309 1.90415e-06 Final line search alpha, max atom move = 1 1.90415e-06 Iterations, force evaluations = 467 933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9557 | 1.9557 | 1.9557 | 0.0 | 85.38 Neigh | 0.063245 | 0.063245 | 0.063245 | 0.0 | 2.76 Comm | 0.071736 | 0.071736 | 0.071736 | 0.0 | 3.13 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.03 Other | | 0.1992 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59460 ave 59460 max 59460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59460 Ave neighs/atom = 512.586 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 : 245753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245753 -22.909727 -22.909727 28.140358 -8.3310722 2.6983915 90.053753 -22.909727 0 245800 -22.909957 -22.909957 0.43114757 2.131862 0.83777208 -1.6761913 -22.909957 0 245900 -22.909968 -22.909968 0.15714314 -0.19038061 0.16975133 0.49205871 -22.909968 0 246000 -22.909968 -22.909968 0.050274933 -0.14814585 0.07168369 0.22728696 -22.909968 0 246100 -22.909968 -22.909968 0.0043387891 -0.0082380104 -0.059988324 0.081242702 -22.909968 0 246200 -22.909968 -22.909968 0.0031244737 0.0027665768 0.0028675104 0.0037393339 -22.909968 0 246300 -22.909968 -22.909968 -9.7226849e-05 0.00016630263 0.00032972905 -0.00078771222 -22.909968 0 246310 -22.909968 -22.909968 3.5489416e-05 -0.00036499883 1.254835e-05 0.00045891873 -22.909968 0 Loop time of 2.54157 on 1 procs for 557 steps with 116 atoms 40.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9097273412 -22.9099682306 -22.9099682306 Force two-norm initial, final = 0.0974664 6.25061e-07 Force max component initial, final = 0.0935589 4.76783e-07 Final line search alpha, max atom move = 1 4.76783e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.223 | 2.223 | 2.223 | 0.0 | 87.47 Neigh | 0.051925 | 0.051925 | 0.051925 | 0.0 | 2.04 Comm | 0.054071 | 0.054071 | 0.054071 | 0.0 | 2.13 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.03 Other | | 0.2115 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59476 ave 59476 max 59476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59476 Ave neighs/atom = 512.724 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 : 246310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246310 -22.906447 -22.906447 18.451841 -6.1369916 1.58178 59.910734 -22.906447 0 246400 -22.906554 -22.906554 -0.2026351 -0.67810172 0.026002274 0.044194156 -22.906554 0 246500 -22.906555 -22.906555 0.1629879 0.65463987 -0.084517774 -0.081158389 -22.906555 0 246600 -22.906555 -22.906555 -0.080817679 -0.14422474 -0.010553116 -0.087675182 -22.906555 0 246700 -22.906555 -22.906555 0.011091576 -0.0089992013 -0.019093706 0.061367634 -22.906555 0 246760 -22.906555 -22.906555 0.0016623558 0.0025917039 -2.6102273e-05 0.0024214659 -22.906555 0 Loop time of 1.79909 on 1 procs for 450 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9064472573 -22.9065552446 -22.9065552446 Force two-norm initial, final = 0.064875 3.84979e-06 Force max component initial, final = 0.0622561 2.69359e-06 Final line search alpha, max atom move = 1 2.69359e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4798 | 1.4798 | 1.4798 | 0.0 | 82.25 Neigh | 0.0080519 | 0.0080519 | 0.0080519 | 0.0 | 0.45 Comm | 0.090071 | 0.090071 | 0.090071 | 0.0 | 5.01 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.04 Other | | 0.2203 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59496 ave 59496 max 59496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59496 Ave neighs/atom = 512.897 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 : 246760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246760 -22.904766 -22.904766 9.8662223 -1.9544657 0.66556293 30.88757 -22.904766 0 246800 -22.904794 -22.904794 -0.36882729 -0.4448038 -0.50577457 -0.15590351 -22.904794 0 246900 -22.904795 -22.904795 -0.1129378 -0.037600806 -0.24642516 -0.054787426 -22.904795 0 247000 -22.904795 -22.904795 0.014427068 0.014457149 0.020240942 0.0085831131 -22.904795 0 247100 -22.904795 -22.904795 0.011168132 0.043639051 0.0098871111 -0.020021767 -22.904795 0 247184 -22.904795 -22.904795 0.00020056776 -1.4705843e-05 -0.00045414222 0.0010705513 -22.904795 0 Loop time of 1.80907 on 1 procs for 424 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9047657177 -22.90479466 -22.90479466 Force two-norm initial, final = 0.0333256 1.36687e-06 Force max component initial, final = 0.0321014 1.11263e-06 Final line search alpha, max atom move = 1 1.11263e-06 Iterations, force evaluations = 424 847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5405 | 1.5405 | 1.5405 | 0.0 | 85.16 Neigh | 0.017562 | 0.017562 | 0.017562 | 0.0 | 0.97 Comm | 0.045673 | 0.045673 | 0.045673 | 0.0 | 2.52 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.03 Other | | 0.2046 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59512 ave 59512 max 59512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59512 Ave neighs/atom = 513.034 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 : 247184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247184 -22.904679 -22.904679 1.0164104 0.40601116 0.24559843 2.3976215 -22.904679 0 247200 -22.904679 -22.904679 0.046754582 0.070494422 0.031011619 0.038757704 -22.904679 0 247264 -22.904679 -22.904679 -0.0054832952 0.0049498967 0.0044032627 -0.025803045 -22.904679 0 Loop time of 0.358312 on 1 procs for 80 steps with 116 atoms 40.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9046791616 -22.904679328 -22.904679328 Force two-norm initial, final = 0.00261893 2.79314e-05 Force max component initial, final = 0.00249204 2.68192e-05 Final line search alpha, max atom move = 1 2.68192e-05 Iterations, force evaluations = 80 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29762 | 0.29762 | 0.29762 | 0.0 | 83.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02692 | 0.02692 | 0.02692 | 0.0 | 7.51 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.0084171 | 0.0084171 | 0.0084171 | 0.0 | 2.35 Other | | 0.02533 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59509 ave 59509 max 59509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59509 Ave neighs/atom = 513.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247264 -22.906171 -22.906171 -7.9307295 2.1941714 -0.45138008 -25.53498 -22.906171 0 247300 -22.906189 -22.906189 -0.75400125 -3.1306773 -0.20978881 1.0784624 -22.906189 0 247400 -22.906192 -22.906192 -0.53334193 -0.41595051 -1.3968412 0.21276591 -22.906192 0 247500 -22.906192 -22.906192 0.11858754 0.24951964 -0.014055242 0.12029823 -22.906192 0 247600 -22.906192 -22.906192 0.0030015848 0.045687155 0.025353187 -0.062035588 -22.906192 0 247700 -22.906192 -22.906192 -0.00055974655 0.0044326941 -0.013615117 0.0075031833 -22.906192 0 247784 -22.906192 -22.906192 -6.8265455e-06 1.5666672e-05 2.7127842e-05 -6.327415e-05 -22.906192 0 Loop time of 2.20769 on 1 procs for 520 steps with 116 atoms 42.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9061714852 -22.9061920631 -22.9061920631 Force two-norm initial, final = 0.0275974 1.44069e-07 Force max component initial, final = 0.0265408 6.57663e-08 Final line search alpha, max atom move = 1 6.57663e-08 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8411 | 1.8411 | 1.8411 | 0.0 | 83.39 Neigh | 0.016209 | 0.016209 | 0.016209 | 0.0 | 0.73 Comm | 0.068539 | 0.068539 | 0.068539 | 0.0 | 3.10 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.04 Other | | 0.2809 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 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 : 247784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247784 -22.909261 -22.909261 -15.444135 5.8237325 -0.19827408 -51.957863 -22.909261 0 247800 -22.909336 -22.909336 -1.9039155 -3.3072046 -1.2466254 -1.1579167 -22.909336 0 247900 -22.909349 -22.909349 0.69277918 -0.017057173 0.067542713 2.027852 -22.909349 0 248000 -22.909349 -22.909349 -0.067596655 -0.11423999 0.0074169558 -0.095966927 -22.909349 0 248100 -22.909349 -22.909349 -0.021845198 -0.054848539 -0.14411356 0.1334265 -22.909349 0 248200 -22.909349 -22.909349 0.0061917823 0.0067514364 0.0051704694 0.0066534412 -22.909349 0 248300 -22.909349 -22.909349 0.0025220839 0.0031268778 0.0032394665 0.0011999075 -22.909349 0 248330 -22.909349 -22.909349 -0.000522463 0.0019064061 -0.0067450278 0.0032712327 -22.909349 0 Loop time of 2.63789 on 1 procs for 546 steps with 116 atoms 33.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9092612547 -22.9093492413 -22.9093492413 Force two-norm initial, final = 0.0563189 8.13687e-06 Force max component initial, final = 0.0540009 7.0094e-06 Final line search alpha, max atom move = 1 7.0094e-06 Iterations, force evaluations = 546 1091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2264 | 2.2264 | 2.2264 | 0.0 | 84.40 Neigh | 0.010272 | 0.010272 | 0.010272 | 0.0 | 0.39 Comm | 0.13318 | 0.13318 | 0.13318 | 0.0 | 5.05 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.03 Other | | 0.2672 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59541 ave 59541 max 59541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59541 Ave neighs/atom = 513.284 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248330 -22.913992 -22.913992 -25.021463 6.422452 -2.5027001 -78.984142 -22.913992 0 248400 -22.914195 -22.914195 3.8536258 6.3296811 0.50795614 4.7232403 -22.914195 0 248500 -22.914198 -22.914198 0.71397468 1.0163972 1.1498311 -0.024304282 -22.914198 0 248600 -22.914198 -22.914198 -0.061207528 -0.099008327 -0.093070146 0.0084558884 -22.914198 0 248700 -22.914198 -22.914198 -0.0029293608 -0.012190969 0.00074016864 0.0026627183 -22.914198 0 248800 -22.914198 -22.914198 -0.0037894718 -0.0029326469 0.0032116146 -0.011647383 -22.914198 0 248900 -22.914198 -22.914198 0.0020602356 0.0022222258 0.0040447356 -8.6254758e-05 -22.914198 0 249000 -22.914198 -22.914198 4.1708398e-05 0.00017604512 -0.00016709687 0.00011617695 -22.914198 0 249041 -22.914198 -22.914198 -3.5058284e-07 -6.2676475e-06 -2.7259616e-05 3.2475515e-05 -22.914198 0 Loop time of 2.62218 on 1 procs for 711 steps with 116 atoms 42.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9139921536 -22.9141978723 -22.9141978723 Force two-norm initial, final = 0.0853863 2.09427e-07 Force max component initial, final = 0.0820791 3.83649e-08 Final line search alpha, max atom move = 0.5 1.91825e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0638 | 2.0638 | 2.0638 | 0.0 | 78.70 Neigh | 0.12632 | 0.12632 | 0.12632 | 0.0 | 4.82 Comm | 0.12652 | 0.12652 | 0.12652 | 0.0 | 4.82 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.03 Other | | 0.3045 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59493 ave 59493 max 59493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59493 Ave neighs/atom = 512.871 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 : 249041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249041 -22.920423 -22.920423 -32.925292 8.709074 -2.6811191 -104.80383 -22.920423 0 249100 -22.920788 -22.920788 -2.0696506 -1.8034312 -2.9449838 -1.4605368 -22.920788 0 249200 -22.920793 -22.920793 -0.077263344 0.25680358 -0.27273627 -0.21585733 -22.920793 0 249300 -22.920793 -22.920793 -0.028879035 -0.32270238 0.22306095 0.013004327 -22.920793 0 249400 -22.920793 -22.920793 0.0074733161 0.070285891 0.067356752 -0.1152227 -22.920793 0 249500 -22.920793 -22.920793 -0.019766861 -0.010166024 0.012174456 -0.061309016 -22.920793 0 249600 -22.920793 -22.920793 -0.011080192 -0.011552235 -0.0058337846 -0.015854556 -22.920793 0 249700 -22.920793 -22.920793 -0.0072233078 -0.0087086919 -0.0081240697 -0.004837162 -22.920793 0 249765 -22.920793 -22.920793 1.5793674e-05 -0.00090463788 0.00084516585 0.00010685305 -22.920793 0 Loop time of 2.95654 on 1 procs for 724 steps with 116 atoms 38.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9204232645 -22.9207931435 -22.9207931435 Force two-norm initial, final = 0.113313 1.68243e-06 Force max component initial, final = 0.108888 9.39608e-07 Final line search alpha, max atom move = 1 9.39608e-07 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4998 | 2.4998 | 2.4998 | 0.0 | 84.55 Neigh | 0.061459 | 0.061459 | 0.061459 | 0.0 | 2.08 Comm | 0.061215 | 0.061215 | 0.061215 | 0.0 | 2.07 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.03 Other | | 0.333 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 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 : 249765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249765 -22.928619 -22.928619 -41.483497 9.6203145 -3.797286 -130.27352 -22.928619 0 249800 -22.929161 -22.929161 1.976247 2.1240322 2.1641812 1.6405278 -22.929161 0 249900 -22.9292 -22.9292 -0.27102167 -0.84628422 0.88044593 -0.84722673 -22.9292 0 250000 -22.929201 -22.929201 0.24657788 0.3953666 -0.66464321 1.0090102 -22.929201 0 250100 -22.929202 -22.929202 0.27694455 0.67190117 0.05288924 0.10604322 -22.929202 0 250200 -22.929202 -22.929202 -0.029331235 -0.043329749 -0.0057372862 -0.038926671 -22.929202 0 250300 -22.929202 -22.929202 -0.0014089413 -0.0036622254 -0.0012943114 0.00072971296 -22.929202 0 250316 -22.929202 -22.929202 -6.8381685e-05 0.00031710772 -0.00096120224 0.00043894947 -22.929202 0 Loop time of 2.49658 on 1 procs for 551 steps with 116 atoms 36.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9286186153 -22.929201631 -22.929201631 Force two-norm initial, final = 0.140784 1.24566e-06 Force max component initial, final = 0.135313 9.98076e-07 Final line search alpha, max atom move = 1 9.98076e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9574 | 1.9574 | 1.9574 | 0.0 | 78.40 Neigh | 0.13604 | 0.13604 | 0.13604 | 0.0 | 5.45 Comm | 0.14804 | 0.14804 | 0.14804 | 0.0 | 5.93 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.03 Other | | 0.2542 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 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 : 250316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250316 -22.938652 -22.938652 -48.676207 10.927206 -3.4723715 -153.48345 -22.938652 0 250400 -22.93948 -22.93948 3.4620531 -1.2092288 7.9671521 3.6282359 -22.93948 0 250500 -22.939486 -22.939486 -1.031474 -1.6710159 -0.68660845 -0.73679765 -22.939486 0 250600 -22.939487 -22.939487 0.13226426 -0.2182214 -0.08130202 0.69631619 -22.939487 0 250700 -22.939487 -22.939487 -0.057708705 -0.055099623 -0.010295303 -0.10773119 -22.939487 0 250800 -22.939487 -22.939487 -0.008197647 -0.014268484 0.0014597511 -0.011784208 -22.939487 0 250900 -22.939487 -22.939487 -0.0021373847 9.1605815e-05 -0.0037498072 -0.0027539528 -22.939487 0 251000 -22.939487 -22.939487 -0.00039537297 -0.00029682658 -0.00035462741 -0.00053466493 -22.939487 0 251022 -22.939487 -22.939487 2.3948679e-08 4.9415769e-07 -1.3043802e-06 8.8206855e-07 -22.939487 0 Loop time of 2.88157 on 1 procs for 706 steps with 116 atoms 40.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9386524787 -22.9394868594 -22.9394868594 Force two-norm initial, final = 0.165924 6.24922e-08 Force max component initial, final = 0.159366 1.21912e-08 Final line search alpha, max atom move = 0.5 6.09558e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4353 | 2.4353 | 2.4353 | 0.0 | 84.51 Neigh | 0.036039 | 0.036039 | 0.036039 | 0.0 | 1.25 Comm | 0.090958 | 0.090958 | 0.090958 | 0.0 | 3.16 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.03 Other | | 0.3182 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 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 : 251022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251022 -22.950544 -22.950544 -57.498376 8.9950151 -4.4796042 -177.01054 -22.950544 0 251100 -22.951657 -22.951657 -0.39116387 -4.2702955 -2.8082345 5.9050383 -22.951657 0 251200 -22.951668 -22.951668 -0.13269981 -0.18216111 -2.114034 1.8980957 -22.951668 0 251300 -22.95167 -22.95167 0.63630573 1.6417773 0.26937517 -0.0022352804 -22.95167 0 251400 -22.951671 -22.951671 -0.42545926 -1.1827137 -0.71333537 0.61967133 -22.951671 0 251500 -22.951671 -22.951671 0.0039016953 0.0073502673 0.0068846018 -0.0025297832 -22.951671 0 251600 -22.951671 -22.951671 -4.642476e-05 -5.4257173e-05 -8.8441309e-06 -7.6172976e-05 -22.951671 0 251700 -22.951671 -22.951671 -1.2950485e-07 -2.3279485e-06 -2.6470002e-06 4.5864341e-06 -22.951671 0 251800 -22.951671 -22.951671 5.7350009e-08 6.2874774e-07 -3.5503948e-07 -1.0165824e-07 -22.951671 0 251900 -22.951671 -22.951671 -5.7225954e-09 4.9516917e-08 -4.413514e-08 -2.2549564e-08 -22.951671 0 251975 -22.951671 -22.951671 -1.1612759e-09 -2.2393115e-09 1.5030981e-09 -2.7476143e-09 -22.951671 0 Loop time of 4.29966 on 1 procs for 953 steps with 116 atoms 36.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9505441915 -22.9516709904 -22.9516709904 Force two-norm initial, final = 0.191137 4.94336e-12 Force max component initial, final = 0.18372 2.85179e-12 Final line search alpha, max atom move = 1 2.85179e-12 Iterations, force evaluations = 953 1905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6623 | 3.6623 | 3.6623 | 0.0 | 85.18 Neigh | 0.067885 | 0.067885 | 0.067885 | 0.0 | 1.58 Comm | 0.15127 | 0.15127 | 0.15127 | 0.0 | 3.52 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0012896 | 0.0012896 | 0.0012896 | 0.0 | 0.03 Other | | 0.4167 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 251975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251975 -22.964244 -22.964244 -65.06116 7.560571 -3.9843472 -198.7597 -22.964244 0 252000 -22.965487 -22.965487 4.4144585 1.4387304 -0.49736773 12.302013 -22.965487 0 252100 -22.965673 -22.965673 -6.7103946 -3.0907472 -1.5070242 -15.533412 -22.965673 0 252200 -22.965675 -22.965675 0.11503853 -0.27090907 0.88195177 -0.2659271 -22.965675 0 252300 -22.965675 -22.965675 -0.1626344 -0.24207345 -0.24980164 0.0039719012 -22.965675 0 252400 -22.965675 -22.965675 -0.0037787999 -0.0027426128 -0.0036831227 -0.0049106643 -22.965675 0 252500 -22.965675 -22.965675 -1.1576576e-06 2.7374218e-06 -5.9073145e-06 -3.0308017e-07 -22.965675 0 252509 -22.965675 -22.965675 6.422607e-06 -3.6560232e-06 -1.9076719e-05 4.2000563e-05 -22.965675 0 Loop time of 2.60686 on 1 procs for 534 steps with 116 atoms 34.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9642435034 -22.9656751871 -22.9656751871 Force two-norm initial, final = 0.214398 5.38063e-08 Force max component initial, final = 0.206197 4.35733e-08 Final line search alpha, max atom move = 1 4.35733e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0407 | 2.0407 | 2.0407 | 0.0 | 78.28 Neigh | 0.22319 | 0.22319 | 0.22319 | 0.0 | 8.56 Comm | 0.13026 | 0.13026 | 0.13026 | 0.0 | 5.00 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.03 Other | | 0.2118 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 47 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 : 252509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252509 -22.979523 -22.979523 -69.391153 4.7727509 -2.4670275 -210.47918 -22.979523 0 252600 -22.981177 -22.981177 0.54779888 -2.9375352 8.9981871 -4.4172552 -22.981177 0 252700 -22.98119 -22.98119 0.48104697 0.94309908 1.0802687 -0.58022688 -22.98119 0 252800 -22.981191 -22.981191 0.18173825 0.13314412 0.30379073 0.1082799 -22.981191 0 252900 -22.981191 -22.981191 0.0021270744 -0.00212125 0.0053493452 0.0031531279 -22.981191 0 253000 -22.981191 -22.981191 1.7777872e-05 4.2397199e-05 4.8790967e-05 -3.7854552e-05 -22.981191 0 253100 -22.981191 -22.981191 7.3140438e-07 3.6776386e-06 -3.3489244e-06 1.8654989e-06 -22.981191 0 253200 -22.981191 -22.981191 -1.0684887e-09 8.944354e-09 -1.1552012e-08 -5.9780763e-10 -22.981191 0 253262 -22.981191 -22.981191 9.3788341e-11 2.3146656e-11 -7.6615567e-10 1.024374e-09 -22.981191 0 Loop time of 3.13053 on 1 procs for 753 steps with 116 atoms 39.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9795229938 -22.9811906601 -22.9811906601 Force two-norm initial, final = 0.22723 1.37306e-12 Force max component initial, final = 0.21824 1.06219e-12 Final line search alpha, max atom move = 1 1.06219e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4718 | 2.4718 | 2.4718 | 0.0 | 78.96 Neigh | 0.099237 | 0.099237 | 0.099237 | 0.0 | 3.17 Comm | 0.11334 | 0.11334 | 0.11334 | 0.0 | 3.62 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.03 Other | | 0.445 | | | 14.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 253262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253262 -22.995762 -22.995762 -72.291537 0.095131312 -1.4903209 -215.47942 -22.995762 0 253300 -22.997415 -22.997415 -14.929936 -21.393739 1.7631531 -25.159222 -22.997415 0 253400 -22.997543 -22.997543 3.6130954 3.7725208 3.6582276 3.4085379 -22.997543 0 253500 -22.997545 -22.997545 0.75811826 0.66588065 -0.00085376583 1.6093279 -22.997545 0 253600 -22.997546 -22.997546 0.25028679 0.17392869 0.33320828 0.2437234 -22.997546 0 253700 -22.997546 -22.997546 0.014620055 0.010916986 0.015930015 0.017013162 -22.997546 0 253800 -22.997546 -22.997546 2.5034182e-05 4.5901886e-05 -7.7754748e-05 0.00010695541 -22.997546 0 253900 -22.997546 -22.997546 -0.00014907726 -0.00012534344 -0.0002665118 -5.5376544e-05 -22.997546 0 253975 -22.997546 -22.997546 -7.5912224e-08 -6.646747e-08 -4.6913147e-08 -1.1435605e-07 -22.997546 0 Loop time of 2.64021 on 1 procs for 713 steps with 116 atoms 41.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9957619914 -22.9975457409 -22.9975457409 Force two-norm initial, final = 0.232709 7.22594e-10 Force max component initial, final = 0.223303 1.71119e-10 Final line search alpha, max atom move = 0.5 8.55594e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0997 | 2.0997 | 2.0997 | 0.0 | 79.53 Neigh | 0.12716 | 0.12716 | 0.12716 | 0.0 | 4.82 Comm | 0.12527 | 0.12527 | 0.12527 | 0.0 | 4.74 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.03 Other | | 0.287 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 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 : 253975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253975 -23.011889 -23.011889 -70.684064 -7.730015 2.5565641 -206.87874 -23.011889 0 254000 -23.013382 -23.013382 0.12797269 2.4147135 1.7223921 -3.7531876 -23.013382 0 254100 -23.013547 -23.013547 0.42700412 1.9603947 -0.10614244 -0.57323993 -23.013547 0 254200 -23.013548 -23.013548 -0.18943798 -0.19077742 -0.32851085 -0.049025667 -23.013548 0 254300 -23.013548 -23.013548 0.004181356 0.007633118 0.0062691384 -0.0013581886 -23.013548 0 254388 -23.013548 -23.013548 -0.00034043225 -7.3341076e-05 -0.00026334755 -0.00068460812 -23.013548 0 Loop time of 1.71334 on 1 procs for 413 steps with 116 atoms 39.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0118889503 -23.0135481974 -23.0135481974 Force two-norm initial, final = 0.223674 1.50415e-06 Force max component initial, final = 0.214273 7.09138e-07 Final line search alpha, max atom move = 0.5 3.54569e-07 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4218 | 1.4218 | 1.4218 | 0.0 | 82.98 Neigh | 0.082203 | 0.082203 | 0.082203 | 0.0 | 4.80 Comm | 0.03107 | 0.03107 | 0.03107 | 0.0 | 1.81 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.03 Other | | 0.1776 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 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 : 254388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254388 -23.026175 -23.026175 -62.579903 -17.156295 7.9000114 -178.48342 -23.026175 0 254400 -23.02717 -23.02717 -6.1324987 -7.9474817 -6.5898929 -3.8601216 -23.02717 0 254500 -23.027397 -23.027397 -0.063557278 -0.16511278 0.016697485 -0.042256541 -23.027397 0 254600 -23.027398 -23.027398 -0.19990028 -0.36489211 -0.28180506 0.046996329 -23.027398 0 254700 -23.027398 -23.027398 -0.12828208 -0.23868159 -0.29688467 0.15072002 -23.027398 0 254800 -23.027399 -23.027399 0.13152455 0.17942267 -0.0091466768 0.22429766 -23.027399 0 254900 -23.027399 -23.027399 0.00021883832 -0.00040585546 0.00018670362 0.00087566681 -23.027399 0 255000 -23.027399 -23.027399 1.0543312e-05 1.9001416e-06 2.7202022e-05 2.5277725e-06 -23.027399 0 255100 -23.027399 -23.027399 1.7525497e-08 1.0875247e-07 3.9063532e-08 -9.5239511e-08 -23.027399 0 255200 -23.027399 -23.027399 5.3831565e-10 -9.6021596e-10 -9.2697173e-10 3.5021346e-09 -23.027399 0 255240 -23.027399 -23.027399 -9.2372388e-11 1.0039598e-10 1.9376622e-10 -5.7127936e-10 -23.027399 0 Loop time of 3.14461 on 1 procs for 852 steps with 116 atoms 41.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0261750478 -23.0273985633 -23.0273985633 Force two-norm initial, final = 0.193854 7.78772e-13 Force max component initial, final = 0.184769 5.91449e-13 Final line search alpha, max atom move = 1 5.91449e-13 Iterations, force evaluations = 852 1703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6138 | 2.6138 | 2.6138 | 0.0 | 83.12 Neigh | 0.056792 | 0.056792 | 0.056792 | 0.0 | 1.81 Comm | 0.10844 | 0.10844 | 0.10844 | 0.0 | 3.45 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.04 Other | | 0.3642 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 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 : 255240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255240 -23.036393 -23.036393 -43.154629 -24.64616 17.390135 -122.20786 -23.036393 0 255300 -23.036957 -23.036957 -1.0026325 -0.57935359 -0.58853305 -1.840011 -23.036957 0 255400 -23.036967 -23.036967 -0.70822186 0.0069557468 -0.50830876 -1.6233126 -23.036967 0 255500 -23.036969 -23.036969 -0.48278425 -0.76723489 -0.48561351 -0.19550434 -23.036969 0 255600 -23.036969 -23.036969 -0.1392906 0.15778667 -0.32876206 -0.24689642 -23.036969 0 255700 -23.036969 -23.036969 -0.0013684618 -0.0013336267 -0.0013246227 -0.001447136 -23.036969 0 255800 -23.036969 -23.036969 5.8668998e-05 4.9804801e-05 1.3579703e-06 0.00012484422 -23.036969 0 255900 -23.036969 -23.036969 2.1687348e-07 -2.7132899e-07 2.1882722e-06 -1.2663228e-06 -23.036969 0 256000 -23.036969 -23.036969 -3.9071852e-09 5.9645724e-09 7.158024e-09 -2.4844152e-08 -23.036969 0 256019 -23.036969 -23.036969 3.8610672e-08 3.5032007e-08 4.5359972e-08 3.5440038e-08 -23.036969 0 Loop time of 3.05837 on 1 procs for 779 steps with 116 atoms 38.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0363929539 -23.0369693389 -23.0369693389 Force two-norm initial, final = 0.13591 6.97853e-11 Force max component initial, final = 0.126457 4.69209e-11 Final line search alpha, max atom move = 1 4.69209e-11 Iterations, force evaluations = 779 1557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6091 | 2.6091 | 2.6091 | 0.0 | 85.31 Neigh | 0.068805 | 0.068805 | 0.068805 | 0.0 | 2.25 Comm | 0.11128 | 0.11128 | 0.11128 | 0.0 | 3.64 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.03 Other | | 0.2679 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 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 : 256019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256019 -23.040612 -23.040612 -17.94641 -33.463085 27.564564 -47.94071 -23.040612 0 256100 -23.040701 -23.040701 0.90814489 0.32894413 3.2450048 -0.84951425 -23.040701 0 256200 -23.040701 -23.040701 0.07159231 0.047553364 0.089487191 0.077736374 -23.040701 0 256300 -23.040701 -23.040701 0.00049274326 0.0010369058 0.00055140508 -0.00011008112 -23.040701 0 256374 -23.040701 -23.040701 -1.6001449e-06 -1.4942817e-05 1.8673249e-05 -8.5308665e-06 -23.040701 0 Loop time of 1.26587 on 1 procs for 355 steps with 116 atoms 41.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.040612214 -23.040700952 -23.040700952 Force two-norm initial, final = 0.068606 1.44005e-07 Force max component initial, final = 0.0495939 3.49698e-08 Final line search alpha, max atom move = 0.5 1.74849e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97604 | 0.97604 | 0.97604 | 0.0 | 77.10 Neigh | 0.014335 | 0.014335 | 0.014335 | 0.0 | 1.13 Comm | 0.049775 | 0.049775 | 0.049775 | 0.0 | 3.93 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.03 Other | | 0.2252 | | | 17.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256374 -23.038455 -23.038455 9.9944867 -36.758005 35.054169 31.687296 -23.038455 0 256400 -23.038495 -23.038495 0.3487842 1.2756656 0.094007695 -0.32332066 -23.038495 0 256500 -23.038496 -23.038496 -0.24245518 -0.57461482 0.0065387006 -0.15928941 -23.038496 0 256600 -23.038497 -23.038497 -0.045498844 -0.08566702 0.011834101 -0.062663615 -23.038497 0 256700 -23.038497 -23.038497 -0.059928614 -0.02026141 -0.12722528 -0.032299149 -23.038497 0 256800 -23.038497 -23.038497 -0.00084820394 -0.00094063749 -0.0023432007 0.00073922639 -23.038497 0 256824 -23.038497 -23.038497 1.2135448e-05 -2.7511246e-05 -2.4182322e-05 8.8099913e-05 -23.038497 0 Loop time of 1.6394 on 1 procs for 450 steps with 116 atoms 40.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0384548444 -23.0384965699 -23.0384965699 Force two-norm initial, final = 0.0627476 5.35766e-07 Force max component initial, final = 0.0380214 1.56212e-07 Final line search alpha, max atom move = 0.5 7.81061e-08 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4154 | 1.4154 | 1.4154 | 0.0 | 86.34 Neigh | 0.0046608 | 0.0046608 | 0.0046608 | 0.0 | 0.28 Comm | 0.060482 | 0.060482 | 0.060482 | 0.0 | 3.69 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.03 Other | | 0.1581 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 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 : 256824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256824 -23.03141 -23.03141 32.392069 -38.942024 40.107886 96.010346 -23.03141 0 256900 -23.031731 -23.031731 -0.23779646 -0.28830788 -0.058156458 -0.36692504 -23.031731 0 257000 -23.031733 -23.031733 0.00033542261 0.068719366 0.33526214 -0.40297523 -23.031733 0 257100 -23.031733 -23.031733 0.001439592 0.00048360357 0.0021713996 0.0016637728 -23.031733 0 257179 -23.031733 -23.031733 -1.1223171e-08 -2.8850853e-07 1.0894691e-07 1.4589211e-07 -23.031733 0 Loop time of 1.24699 on 1 procs for 355 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0314101716 -23.0317331246 -23.0317331246 Force two-norm initial, final = 0.119022 4.77651e-08 Force max component initial, final = 0.0993162 1.11811e-08 Final line search alpha, max atom move = 0.5 5.59056e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0137 | 1.0137 | 1.0137 | 0.0 | 81.29 Neigh | 0.052833 | 0.052833 | 0.052833 | 0.0 | 4.24 Comm | 0.057662 | 0.057662 | 0.057662 | 0.0 | 4.62 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.03 Other | | 0.1223 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 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 : 257179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257179 -23.022927 -23.022927 42.455477 8.8315212 -0.81981231 119.35472 -23.022927 0 257200 -23.02335 -23.02335 -3.0506679 -2.5401828 -7.4058753 0.7940543 -23.02335 0 257300 -23.023399 -23.023399 -0.12666841 -0.0025032082 0.13352015 -0.51102219 -23.023399 0 257400 -23.023399 -23.023399 0.18418225 0.2713653 0.32202869 -0.040847249 -23.023399 0 257500 -23.023399 -23.023399 -0.11530151 -0.20027011 -0.019738477 -0.12589594 -23.023399 0 257600 -23.023399 -23.023399 -0.0035701401 -0.015812152 0.010827339 -0.0057256075 -23.023399 0 257700 -23.023399 -23.023399 -0.00013951849 -0.00040439152 -0.00015614997 0.00014198602 -23.023399 0 257800 -23.023399 -23.023399 -2.4422255e-07 -3.3304903e-07 -5.7943582e-07 1.7981722e-07 -23.023399 0 257852 -23.023399 -23.023399 -9.2456191e-09 -4.1330397e-08 1.6891678e-08 -3.2981383e-09 -23.023399 0 Loop time of 2.41439 on 1 procs for 673 steps with 116 atoms 42.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0229271244 -23.0233992002 -23.0233992002 Force two-norm initial, final = 0.129521 6.68219e-11 Force max component initial, final = 0.123488 4.27728e-11 Final line search alpha, max atom move = 1 4.27728e-11 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9854 | 1.9854 | 1.9854 | 0.0 | 82.23 Neigh | 0.056067 | 0.056067 | 0.056067 | 0.0 | 2.32 Comm | 0.11692 | 0.11692 | 0.11692 | 0.0 | 4.84 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.03 Other | | 0.2551 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 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 : 257852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257852 -23.012395 -23.012395 52.936043 -30.768075 35.699199 153.87701 -23.012395 0 257900 -23.013123 -23.013123 -15.605879 -16.088606 -5.727342 -25.001687 -23.013123 0 258000 -23.01315 -23.01315 0.042022663 -0.015914044 0.37844105 -0.23645902 -23.01315 0 258100 -23.013151 -23.013151 0.19451019 0.26705137 0.17298017 0.14349904 -23.013151 0 258200 -23.013151 -23.013151 0.07269886 0.011607553 -0.15332655 0.35981557 -23.013151 0 258300 -23.013151 -23.013151 -0.030081096 0.011259045 -0.045286739 -0.056215593 -23.013151 0 258400 -23.013151 -23.013151 0.00086794953 0.0013846616 0.00067413746 0.00054504954 -23.013151 0 258500 -23.013151 -23.013151 -3.483663e-05 -3.5741445e-05 -4.5449242e-05 -2.3319202e-05 -23.013151 0 258570 -23.013151 -23.013151 -1.9649273e-07 -3.5273458e-07 -7.2736159e-08 -1.6400746e-07 -23.013151 0 Loop time of 2.42429 on 1 procs for 718 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0123953311 -23.0131509645 -23.0131509645 Force two-norm initial, final = 0.173424 3.07839e-09 Force max component initial, final = 0.159246 7.22715e-10 Final line search alpha, max atom move = 0.5 3.61357e-10 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.055 | 2.055 | 2.055 | 0.0 | 84.77 Neigh | 0.052738 | 0.052738 | 0.052738 | 0.0 | 2.18 Comm | 0.084485 | 0.084485 | 0.084485 | 0.0 | 3.48 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.04 Other | | 0.231 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 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 : 258570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258570 -23.001786 -23.001786 55.093744 -28.244601 32.600807 160.92503 -23.001786 0 258600 -23.002531 -23.002531 -8.4007881 -6.059232 -24.052978 4.9098461 -23.002531 0 258700 -23.002594 -23.002594 -0.29834009 -0.30994938 -1.1816486 0.59657771 -23.002594 0 258800 -23.002595 -23.002595 -0.35479218 -0.40177264 -0.19113158 -0.47147231 -23.002595 0 258900 -23.002595 -23.002595 -0.0085300514 0.01757745 0.00063962204 -0.043807227 -23.002595 0 259000 -23.002595 -23.002595 -0.0060212946 0.0093570947 -0.053836167 0.026415189 -23.002595 0 259100 -23.002595 -23.002595 -0.013474032 -0.032984127 0.020100862 -0.027538831 -23.002595 0 259200 -23.002595 -23.002595 0.012450438 0.018717593 0.0051424733 0.013491249 -23.002595 0 259272 -23.002595 -23.002595 0.00044166048 0.00037288564 -7.2497095e-05 0.0010245929 -23.002595 0 Loop time of 2.60602 on 1 procs for 702 steps with 116 atoms 42.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0017861993 -23.0025954628 -23.0025954628 Force two-norm initial, final = 0.179603 1.76053e-06 Force max component initial, final = 0.166592 1.06062e-06 Final line search alpha, max atom move = 1 1.06062e-06 Iterations, force evaluations = 702 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1497 | 2.1497 | 2.1497 | 0.0 | 82.49 Neigh | 0.075557 | 0.075557 | 0.075557 | 0.0 | 2.90 Comm | 0.082071 | 0.082071 | 0.082071 | 0.0 | 3.15 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.03 Other | | 0.2976 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 37 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 : 259272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259272 -22.99211 -22.99211 51.108886 -25.021415 28.257596 150.09048 -22.99211 0 259300 -22.992762 -22.992762 1.5449434 -3.0920178 5.4961686 2.2306794 -22.992762 0 259400 -22.992811 -22.992811 0.096333299 -0.079960304 1.0256303 -0.65667008 -22.992811 0 259500 -22.992811 -22.992811 0.0033382116 -0.10556796 -1.0289191e-05 0.11559288 -22.992811 0 259600 -22.992811 -22.992811 -0.0015344639 0.012019478 0.0055950919 -0.022217962 -22.992811 0 259700 -22.992811 -22.992811 -0.0042512686 -0.00062392172 -0.033682321 0.021552437 -22.992811 0 259800 -22.992811 -22.992811 -0.0037072336 -0.0095137179 -0.0093472483 0.0077392655 -22.992811 0 259900 -22.992811 -22.992811 -0.0082243286 -0.02063819 -0.0036663222 -0.0003684731 -22.992811 0 260000 -22.992811 -22.992811 0.0030144654 -0.00030177359 0.0085356019 0.00080956807 -22.992811 0 260059 -22.992811 -22.992811 -0.0040360402 -0.0036933806 0.0001540039 -0.0085687438 -22.992811 0 Loop time of 2.63097 on 1 procs for 787 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 = -22.9921101026 -22.9928114019 -22.9928114019 Force two-norm initial, final = 0.166877 9.89963e-06 Force max component initial, final = 0.155429 8.87314e-06 Final line search alpha, max atom move = 1 8.87314e-06 Iterations, force evaluations = 787 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2253 | 2.2253 | 2.2253 | 0.0 | 84.58 Neigh | 0.042783 | 0.042783 | 0.042783 | 0.0 | 1.63 Comm | 0.097272 | 0.097272 | 0.097272 | 0.0 | 3.70 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.04 Other | | 0.2643 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 25 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260059 -22.983866 -22.983866 44.23214 -20.31438 23.149069 129.86173 -22.983866 0 260100 -22.98436 -22.98436 8.7503503 19.090103 9.6077109 -2.4467633 -22.98436 0 260200 -22.98439 -22.98439 0.20494946 -0.9874945 1.6359828 -0.033639927 -22.98439 0 260300 -22.98439 -22.98439 0.021670986 0.0064965336 0.022338105 0.036178319 -22.98439 0 260400 -22.98439 -22.98439 0.0053036798 0.0092662836 0.022404204 -0.015759448 -22.98439 0 260500 -22.98439 -22.98439 0.0012210658 0.00038576508 3.2622608e-05 0.0032448097 -22.98439 0 260600 -22.98439 -22.98439 -8.1351947e-05 -7.7788473e-05 -7.2476135e-05 -9.3791234e-05 -22.98439 0 260678 -22.98439 -22.98439 8.968908e-06 8.8601085e-06 8.511263e-06 9.5353524e-06 -22.98439 0 Loop time of 1.99661 on 1 procs for 619 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 = -22.9838660767 -22.9843904451 -22.9843904451 Force two-norm initial, final = 0.143892 1.67476e-08 Force max component initial, final = 0.134523 9.87738e-09 Final line search alpha, max atom move = 1 9.87738e-09 Iterations, force evaluations = 619 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5217 | 1.5217 | 1.5217 | 0.0 | 76.21 Neigh | 0.077477 | 0.077477 | 0.077477 | 0.0 | 3.88 Comm | 0.10958 | 0.10958 | 0.10958 | 0.0 | 5.49 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.020819 | 0.020819 | 0.020819 | 0.0 | 1.04 Other | | 0.2669 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 27 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260678 -22.977319 -22.977319 35.166218 -15.573403 17.744395 103.32766 -22.977319 0 260700 -22.977626 -22.977626 16.492989 14.260431 16.498393 18.720143 -22.977626 0 260800 -22.977655 -22.977655 0.1444594 1.3023935 0.13433507 -1.0033504 -22.977655 0 260900 -22.977658 -22.977658 0.016504559 0.0034293977 0.0039632801 0.042121 -22.977658 0 261000 -22.977658 -22.977658 -6.4762037e-06 4.8561779e-06 -5.2772071e-06 -1.9007582e-05 -22.977658 0 261033 -22.977658 -22.977658 -2.1185528e-08 4.7735e-07 -3.1631708e-07 -2.245895e-07 -22.977658 0 Loop time of 1.19533 on 1 procs for 355 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9773191633 -22.9776577146 -22.9776577146 Force two-norm initial, final = 0.114303 2.19823e-08 Force max component initial, final = 0.107067 4.96723e-09 Final line search alpha, max atom move = 0.5 2.48362e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0174 | 1.0174 | 1.0174 | 0.0 | 85.11 Neigh | 0.026143 | 0.026143 | 0.026143 | 0.0 | 2.19 Comm | 0.020868 | 0.020868 | 0.020868 | 0.0 | 1.75 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.04 Other | | 0.1304 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261033 -22.972583 -22.972583 24.557692 -12.082419 12.126583 73.62891 -22.972583 0 261100 -22.972756 -22.972756 0.39061612 -1.7042775 -0.24068123 3.1168071 -22.972756 0 261200 -22.97276 -22.97276 -0.03933653 -0.16984809 0.050207464 0.0016310342 -22.97276 0 261300 -22.97276 -22.97276 0.0083745362 2.6125317e-05 0.11857494 -0.093477452 -22.97276 0 261400 -22.97276 -22.97276 -0.0088374297 -0.015858542 -0.0031373824 -0.0075163649 -22.97276 0 261500 -22.97276 -22.97276 -0.0054929289 -0.0069093112 -0.0064176909 -0.0031517846 -22.97276 0 261527 -22.97276 -22.97276 -0.0007332932 -0.00031956949 0.0011096703 -0.0029899804 -22.97276 0 Loop time of 1.86089 on 1 procs for 494 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9725825705 -22.972760118 -22.972760118 Force two-norm initial, final = 0.0816039 3.67067e-06 Force max component initial, final = 0.0763116 3.09888e-06 Final line search alpha, max atom move = 1 3.09888e-06 Iterations, force evaluations = 494 987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4955 | 1.4955 | 1.4955 | 0.0 | 80.37 Neigh | 0.088771 | 0.088771 | 0.088771 | 0.0 | 4.77 Comm | 0.076624 | 0.076624 | 0.076624 | 0.0 | 4.12 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.04 Other | | 0.1991 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 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 : 261527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261527 -22.969703 -22.969703 15.482765 -6.5980275 7.7152479 45.331076 -22.969703 0 261600 -22.96977 -22.96977 -0.13301593 -0.26760518 -0.17829845 0.046855849 -22.96977 0 261700 -22.96977 -22.96977 -0.0001275211 -0.015765385 0.2526583 -0.23727548 -22.96977 0 261800 -22.96977 -22.96977 0.11908455 0.12207587 0.2580975 -0.022919713 -22.96977 0 261900 -22.96977 -22.96977 0.014702152 0.042869187 -0.011698998 0.012936267 -22.96977 0 262000 -22.96977 -22.96977 0.0018082778 0.011926144 -0.009807553 0.0033062424 -22.96977 0 262100 -22.96977 -22.96977 -0.0057690942 -0.00090611173 -0.010531976 -0.0058691947 -22.96977 0 262200 -22.96977 -22.96977 0.0071366296 0.0073327678 0.0097474032 0.0043297179 -22.96977 0 262300 -22.96977 -22.96977 -1.4069351e-05 0.00015206664 -0.00018407438 -1.020031e-05 -22.96977 0 262400 -22.96977 -22.96977 5.7802008e-06 3.0325445e-06 1.1976981e-05 2.3310771e-06 -22.96977 0 262500 -22.96977 -22.96977 6.231173e-08 -2.9304399e-07 4.0771394e-07 7.2265237e-08 -22.96977 0 262574 -22.96977 -22.96977 5.7730391e-09 2.709467e-09 9.3913525e-09 5.2182978e-09 -22.96977 0 Loop time of 3.62196 on 1 procs for 1047 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9697029009 -22.9697702948 -22.9697702948 Force two-norm initial, final = 0.0501253 1.16525e-11 Force max component initial, final = 0.0469907 9.73611e-12 Final line search alpha, max atom move = 1 9.73611e-12 Iterations, force evaluations = 1047 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1107 | 3.1107 | 3.1107 | 0.0 | 85.88 Neigh | 0.0088236 | 0.0088236 | 0.0088236 | 0.0 | 0.24 Comm | 0.13118 | 0.13118 | 0.13118 | 0.0 | 3.62 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.01 Modify | 0.0014322 | 0.0014322 | 0.0014322 | 0.0 | 0.04 Other | | 0.3696 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262574 -22.968689 -22.968689 5.379423 -3.023981 2.6448219 16.517428 -22.968689 0 262600 -22.968698 -22.968698 0.2835595 0.057827695 2.6427048 -1.849854 -22.968698 0 262700 -22.968698 -22.968698 -0.072772031 -0.098430871 -0.055196001 -0.064689219 -22.968698 0 262776 -22.968698 -22.968698 -8.5718994e-05 0.00014824806 0.0011868076 -0.0015922126 -22.968698 0 Loop time of 0.703615 on 1 procs for 202 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 = -22.968689267 -22.968698184 -22.968698184 Force two-norm initial, final = 0.0183179 2.35619e-06 Force max component initial, final = 0.017124 1.65068e-06 Final line search alpha, max atom move = 1 1.65068e-06 Iterations, force evaluations = 202 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59387 | 0.59387 | 0.59387 | 0.0 | 84.40 Neigh | 0.0057788 | 0.0057788 | 0.0057788 | 0.0 | 0.82 Comm | 0.012637 | 0.012637 | 0.012637 | 0.0 | 1.80 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.04 Other | | 0.09103 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262776 -22.969533 -22.969533 -4.5177242 1.7304682 -2.167846 -13.115795 -22.969533 0 262800 -22.969537 -22.969537 0.14184729 0.36233993 1.7440347 -1.6808328 -22.969537 0 262900 -22.969538 -22.969538 -0.23716026 -0.42940188 -0.1133024 -0.16877649 -22.969538 0 263000 -22.969538 -22.969538 0.10055419 0.20729389 0.051725747 0.042642939 -22.969538 0 263100 -22.969538 -22.969538 -0.035017556 -0.059477571 -0.0069632249 -0.038611872 -22.969538 0 263200 -22.969538 -22.969538 0.0013614162 0.0016718618 0.00542957 -0.0030171833 -22.969538 0 263300 -22.969538 -22.969538 0.0016055834 0.0022939169 0.0010717297 0.0014511036 -22.969538 0 263400 -22.969538 -22.969538 0.00052299535 -0.00058043208 0.0009558241 0.001193594 -22.969538 0 263482 -22.969538 -22.969538 -5.2522602e-07 -1.1504227e-05 2.0004174e-05 -1.0075625e-05 -22.969538 0 Loop time of 2.64969 on 1 procs for 706 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9695329158 -22.9695381195 -22.9695381195 Force two-norm initial, final = 0.0143843 4.18906e-07 Force max component initial, final = 0.0135979 8.09392e-08 Final line search alpha, max atom move = 0.5 4.04696e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2543 | 2.2543 | 2.2543 | 0.0 | 85.08 Neigh | 0.0018981 | 0.0018981 | 0.0018981 | 0.0 | 0.07 Comm | 0.10701 | 0.10701 | 0.10701 | 0.0 | 4.04 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.04 Other | | 0.2852 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263482 -22.972242 -22.972242 -12.527602 7.0861178 -6.2761018 -38.392821 -22.972242 0 263500 -22.972289 -22.972289 1.3997217 1.0291188 1.228584 1.9414623 -22.972289 0 263600 -22.972295 -22.972295 -0.66870242 -0.82196994 -1.6662277 0.48209035 -22.972295 0 263700 -22.972295 -22.972295 -0.13232636 -0.10733106 -0.14554945 -0.14409857 -22.972295 0 263800 -22.972295 -22.972295 0.022030557 -0.019543815 0.042145537 0.043489949 -22.972295 0 263900 -22.972295 -22.972295 0.014862862 0.0057591657 0.0061351924 0.032694227 -22.972295 0 264000 -22.972295 -22.972295 0.0038773816 0.0066100875 -0.0075596162 0.012581673 -22.972295 0 264100 -22.972295 -22.972295 3.4989837e-05 0.018338198 -0.0037738459 -0.014459382 -22.972295 0 264200 -22.972295 -22.972295 8.2886076e-05 0.00053597216 0.00010049136 -0.00038780529 -22.972295 0 264290 -22.972295 -22.972295 0.00028325371 0.00014772699 0.00015635741 0.00054567671 -22.972295 0 Loop time of 3.28129 on 1 procs for 808 steps with 116 atoms 42.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9722417218 -22.9722952909 -22.9722952909 Force two-norm initial, final = 0.0427339 6.09442e-07 Force max component initial, final = 0.0398029 5.65722e-07 Final line search alpha, max atom move = 1 5.65722e-07 Iterations, force evaluations = 808 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.716 | 2.716 | 2.716 | 0.0 | 82.77 Neigh | 0.00928 | 0.00928 | 0.00928 | 0.0 | 0.28 Comm | 0.10277 | 0.10277 | 0.10277 | 0.0 | 3.13 Output | 0.0081625 | 0.0081625 | 0.0081625 | 0.0 | 0.25 Modify | 0.0011396 | 0.0011396 | 0.0011396 | 0.0 | 0.03 Other | | 0.444 | | | 13.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 264290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264290 -22.976803 -22.976803 -21.216235 10.999298 -10.066096 -64.581906 -22.976803 0 264300 -22.976922 -22.976922 25.126266 10.178214 35.356285 29.8443 -22.976922 0 264400 -22.976954 -22.976954 0.49737606 -1.0470494 -0.47498795 3.0141655 -22.976954 0 264500 -22.976955 -22.976955 -0.28303041 -0.53121035 -0.38001758 0.062136682 -22.976955 0 264600 -22.976955 -22.976955 -0.073898479 -0.1947711 0.034962861 -0.0618872 -22.976955 0 264700 -22.976955 -22.976955 0.001218649 0.012579948 -0.0032768155 -0.0056471852 -22.976955 0 264773 -22.976955 -22.976955 -0.0032288946 -0.0034943833 -0.0050943126 -0.0010979878 -22.976955 0 Loop time of 1.63585 on 1 procs for 483 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9768034761 -22.9769549093 -22.9769549093 Force two-norm initial, final = 0.0715983 6.52808e-06 Force max component initial, final = 0.0669475 5.28015e-06 Final line search alpha, max atom move = 1 5.28015e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.347 | 1.347 | 1.347 | 0.0 | 82.34 Neigh | 0.039335 | 0.039335 | 0.039335 | 0.0 | 2.40 Comm | 0.055774 | 0.055774 | 0.055774 | 0.0 | 3.41 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.04 Other | | 0.1929 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 264773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264773 -22.983172 -22.983172 -30.20247 14.448315 -14.078063 -90.977663 -22.983172 0 264800 -22.98344 -22.98344 -26.200459 -32.291218 -27.135471 -19.174687 -22.98344 0 264900 -22.983464 -22.983464 -0.50307935 -0.67849108 -0.33454373 -0.49620324 -22.983464 0 265000 -22.983465 -22.983465 -0.3342634 -0.35974554 -0.29832966 -0.34471499 -22.983465 0 265100 -22.983465 -22.983465 -0.17085409 -0.11325534 -0.28334809 -0.11595883 -22.983465 0 265200 -22.983465 -22.983465 -0.0020280214 -0.0063610739 0.0013563705 -0.0010793608 -22.983465 0 265300 -22.983465 -22.983465 -3.8660079e-06 -5.0955458e-06 -2.3746809e-06 -4.1277971e-06 -22.983465 0 265356 -22.983465 -22.983465 -9.575729e-09 -1.4880149e-08 -8.128434e-09 -5.718604e-09 -22.983465 0 Loop time of 2.07879 on 1 procs for 583 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9831720595 -22.9834647108 -22.9834647108 Force two-norm initial, final = 0.100493 3.03352e-11 Force max component initial, final = 0.0942949 1.54187e-11 Final line search alpha, max atom move = 1 1.54187e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.679 | 1.679 | 1.679 | 0.0 | 80.77 Neigh | 0.054992 | 0.054992 | 0.054992 | 0.0 | 2.65 Comm | 0.12107 | 0.12107 | 0.12107 | 0.0 | 5.82 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.04 Other | | 0.2228 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 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 : 265356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265356 -22.991223 -22.991223 -38.745034 17.331088 -19.799575 -113.76661 -22.991223 0 265400 -22.991669 -22.991669 2.318663 -0.84483902 0.44423447 7.3565934 -22.991669 0 265500 -22.991685 -22.991685 -0.35991076 -0.1150271 -0.58228475 -0.38242041 -22.991685 0 265600 -22.991685 -22.991685 -0.026554759 -0.022135619 -0.026952116 -0.030576542 -22.991685 0 265700 -22.991685 -22.991685 -0.00081254207 -0.00036734114 -0.00013732992 -0.0019329552 -22.991685 0 265800 -22.991685 -22.991685 0.0001110076 1.2611273e-06 0.00016113332 0.00017062837 -22.991685 0 265900 -22.991685 -22.991685 7.1220797e-07 -2.7014969e-07 9.22759e-07 1.4840146e-06 -22.991685 0 266000 -22.991685 -22.991685 1.3158423e-09 3.2160796e-10 -2.2218029e-10 3.8480991e-09 -22.991685 0 266026 -22.991685 -22.991685 -1.5047818e-08 -1.4873777e-08 -1.1580368e-08 -1.868931e-08 -22.991685 0 Loop time of 2.33982 on 1 procs for 670 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 = -22.9912233927 -22.9916852013 -22.9916852013 Force two-norm initial, final = 0.12585 2.78098e-11 Force max component initial, final = 0.117889 1.9367e-11 Final line search alpha, max atom move = 1 1.9367e-11 Iterations, force evaluations = 670 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.988 | 1.988 | 1.988 | 0.0 | 84.96 Neigh | 0.072288 | 0.072288 | 0.072288 | 0.0 | 3.09 Comm | 0.053804 | 0.053804 | 0.053804 | 0.0 | 2.30 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.04 Other | | 0.2245 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 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 : 266026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266026 -23.000707 -23.000707 -44.457432 21.224932 -23.903447 -130.69378 -23.000707 0 266100 -23.001324 -23.001324 -0.40690153 -0.44971362 -0.41773263 -0.35325833 -23.001324 0 266200 -23.00133 -23.00133 -0.080080259 -0.099491725 0.060295092 -0.20104414 -23.00133 0 266300 -23.00133 -23.00133 -0.1184884 -0.078214893 -0.17663901 -0.1006113 -23.00133 0 266400 -23.00133 -23.00133 0.064891357 -0.2440447 0.10357824 0.33514054 -23.00133 0 266500 -23.00133 -23.00133 3.6469167e-05 0.00021955991 -0.00097928047 0.00086912806 -23.00133 0 266600 -23.00133 -23.00133 2.7639534e-05 -0.00027869824 -9.3231486e-05 0.00045484832 -23.00133 0 266700 -23.00133 -23.00133 -5.121418e-06 -1.0629119e-05 -5.1206454e-06 3.8551042e-07 -23.00133 0 266720 -23.00133 -23.00133 2.3207689e-06 1.6635577e-06 3.9027282e-06 1.3960208e-06 -23.00133 0 Loop time of 2.31295 on 1 procs for 694 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 = -23.0007071837 -23.0013301493 -23.0013301493 Force two-norm initial, final = 0.145025 8.03181e-09 Force max component initial, final = 0.135392 4.04195e-09 Final line search alpha, max atom move = 1 4.04195e-09 Iterations, force evaluations = 694 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9914 | 1.9914 | 1.9914 | 0.0 | 86.10 Neigh | 0.030745 | 0.030745 | 0.030745 | 0.0 | 1.33 Comm | 0.084171 | 0.084171 | 0.084171 | 0.0 | 3.64 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.04 Other | | 0.2055 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 266720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266720 -23.011124 -23.011124 -48.801649 23.81183 -27.838434 -142.37834 -23.011124 0 266800 -23.011851 -23.011851 1.3491711 1.2025088 1.8830186 0.96198582 -23.011851 0 266900 -23.011859 -23.011859 0.046286561 0.041898204 0.18392596 -0.086964478 -23.011859 0 267000 -23.011859 -23.011859 0.17777967 0.10013315 0.31885222 0.11435364 -23.011859 0 267100 -23.011859 -23.011859 0.028608031 0.041570257 0.031484122 0.012769714 -23.011859 0 267200 -23.011859 -23.011859 -0.0018708734 0.011913845 0.002561884 -0.020088349 -23.011859 0 267300 -23.011859 -23.011859 -0.00057461205 -0.0044528254 -0.001721564 0.0044505532 -23.011859 0 267400 -23.011859 -23.011859 0.0024458185 0.0073957509 4.8280652e-05 -0.00010657624 -23.011859 0 267403 -23.011859 -23.011859 0.001576364 0.0017310182 0.0025315904 0.00046648324 -23.011859 0 Loop time of 2.54416 on 1 procs for 683 steps with 116 atoms 44.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0111238521 -23.0118589937 -23.0118589937 Force two-norm initial, final = 0.158288 3.77699e-06 Force max component initial, final = 0.14745 2.62106e-06 Final line search alpha, max atom move = 1 2.62106e-06 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1241 | 2.1241 | 2.1241 | 0.0 | 83.49 Neigh | 0.077164 | 0.077164 | 0.077164 | 0.0 | 3.03 Comm | 0.084968 | 0.084968 | 0.084968 | 0.0 | 3.34 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.04 Other | | 0.2567 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 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 : 267403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267403 -23.021559 -23.021559 -47.235095 27.131457 -31.41732 -137.41942 -23.021559 0 267500 -23.022264 -23.022264 -0.25174962 1.2270789 -0.21951248 -1.7628153 -23.022264 0 267600 -23.022267 -23.022267 0.51573904 0.55925677 0.91170658 0.076253752 -23.022267 0 267700 -23.022268 -23.022268 0.34117557 0.26425729 0.7398811 0.019388325 -23.022268 0 267800 -23.022268 -23.022268 -0.0013514513 -0.0056924392 0.0042265514 -0.0025884661 -23.022268 0 267859 -23.022268 -23.022268 0.00014305169 -0.00017338456 0.00014301839 0.00045952124 -23.022268 0 Loop time of 1.62153 on 1 procs for 456 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0215592311 -23.0222678039 -23.0222678039 Force two-norm initial, final = 0.154624 2.74493e-06 Force max component initial, final = 0.142266 5.85928e-07 Final line search alpha, max atom move = 0.5 2.92964e-07 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.366 | 1.366 | 1.366 | 0.0 | 84.24 Neigh | 0.066811 | 0.066811 | 0.066811 | 0.0 | 4.12 Comm | 0.076502 | 0.076502 | 0.076502 | 0.0 | 4.72 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.04 Other | | 0.1115 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 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 : 267859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267859 -23.030508 -23.030508 -40.036455 28.471646 -31.931148 -116.64986 -23.030508 0 267900 -23.030983 -23.030983 -0.8821014 -5.5177343 3.4218007 -0.55037061 -23.030983 0 268000 -23.031015 -23.031015 0.063772879 0.11934352 0.094663912 -0.022688794 -23.031015 0 268100 -23.031015 -23.031015 0.043877841 -0.019668566 0.096136995 0.055165095 -23.031015 0 268200 -23.031015 -23.031015 -0.0026886138 -0.00044741989 0.0010315352 -0.0086499568 -23.031015 0 268300 -23.031015 -23.031015 -0.00019204599 -0.00015138858 -0.00015083145 -0.00027391794 -23.031015 0 268400 -23.031015 -23.031015 -3.6410694e-05 -3.4502666e-05 -5.8098392e-05 -1.6631023e-05 -23.031015 0 268500 -23.031015 -23.031015 2.2642234e-06 5.534256e-07 -5.3494734e-06 1.1588718e-05 -23.031015 0 268565 -23.031015 -23.031015 3.8754363e-10 -9.0935064e-08 1.2632793e-07 -3.4230236e-08 -23.031015 0 Loop time of 2.37327 on 1 procs for 706 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0305079662 -23.0310150906 -23.0310150906 Force two-norm initial, final = 0.133597 3.15182e-09 Force max component initial, final = 0.120725 7.64069e-10 Final line search alpha, max atom move = 0.5 3.82034e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9847 | 1.9847 | 1.9847 | 0.0 | 83.63 Neigh | 0.034097 | 0.034097 | 0.034097 | 0.0 | 1.44 Comm | 0.090808 | 0.090808 | 0.090808 | 0.0 | 3.83 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.04 Other | | 0.2626 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 21 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268565 -23.035943 -23.035943 -22.954334 30.061937 -30.284433 -68.640506 -23.035943 0 268600 -23.036109 -23.036109 -6.6639304 -3.7721295 -6.745128 -9.4745337 -23.036109 0 268700 -23.036122 -23.036122 -0.0044893099 -1.5693671 0.17917473 1.3767244 -23.036122 0 268800 -23.036123 -23.036123 0.40592364 0.88908564 -0.24238036 0.57106564 -23.036123 0 268900 -23.036124 -23.036124 0.18671433 0.54489912 -0.12397109 0.13921496 -23.036124 0 269000 -23.036124 -23.036124 0.0053078543 0.047404908 -0.049191133 0.017709788 -23.036124 0 269100 -23.036124 -23.036124 1.6327678e-05 0.00019492387 -0.0002153883 6.9447462e-05 -23.036124 0 269200 -23.036124 -23.036124 -1.5249586e-07 7.1791914e-07 -1.5806127e-06 4.0520602e-07 -23.036124 0 269300 -23.036124 -23.036124 1.150278e-07 -5.7109161e-09 -4.2900835e-10 3.5122333e-07 -23.036124 0 269373 -23.036124 -23.036124 -2.0623588e-07 8.7287906e-09 -3.5821776e-07 -2.6921866e-07 -23.036124 0 Loop time of 2.83977 on 1 procs for 808 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0359427916 -23.0361237166 -23.0361237166 Force two-norm initial, final = 0.0864229 4.66006e-10 Force max component initial, final = 0.0710199 3.70629e-10 Final line search alpha, max atom move = 1 3.70629e-10 Iterations, force evaluations = 808 1615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3423 | 2.3423 | 2.3423 | 0.0 | 82.48 Neigh | 0.038516 | 0.038516 | 0.038516 | 0.0 | 1.36 Comm | 0.093397 | 0.093397 | 0.093397 | 0.0 | 3.29 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0010583 | 0.0010583 | 0.0010583 | 0.0 | 0.04 Other | | 0.3642 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269373 -23.035795 -23.035795 2.0793499 28.86225 -25.456881 2.8326809 -23.035795 0 269400 -23.035798 -23.035798 -0.14193927 -0.42175986 -0.23194647 0.22788852 -23.035798 0 269500 -23.035798 -23.035798 0.001100261 0.0096225063 -0.0075349854 0.0012132622 -23.035798 0 269600 -23.035798 -23.035798 0.00015974039 0.00017431472 0.00018830626 0.0001166002 -23.035798 0 269700 -23.035798 -23.035798 4.002182e-07 -2.6622696e-06 3.5941308e-06 2.6879348e-07 -23.035798 0 269735 -23.035798 -23.035798 1.560873e-09 4.3008754e-09 -1.3144172e-08 1.3525916e-08 -23.035798 0 Loop time of 1.16528 on 1 procs for 362 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0357948996 -23.0357984248 -23.0357984248 Force two-norm initial, final = 0.0399306 2.86441e-10 Force max component initial, final = 0.0298584 5.28601e-11 Final line search alpha, max atom move = 0.5 2.64301e-11 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0252 | 1.0252 | 1.0252 | 0.0 | 87.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079525 | 0.079525 | 0.079525 | 0.0 | 6.82 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.04 Other | | 0.05996 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 269735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269735 -23.029132 -23.029132 32.171558 25.197884 -18.290673 89.607463 -23.029132 0 269800 -23.029402 -23.029402 0.38778657 0.24577489 0.74160115 0.17598368 -23.029402 0 269900 -23.029404 -23.029404 0.10475272 0.020360616 -0.020798146 0.31469569 -23.029404 0 270000 -23.029404 -23.029404 -0.0054338917 -0.0066525778 0.013199718 -0.022848816 -23.029404 0 270100 -23.029404 -23.029404 -7.2753547e-05 -4.9117166e-05 -4.7307267e-05 -0.00012183621 -23.029404 0 270103 -23.029404 -23.029404 1.4006529e-06 -3.9308709e-07 4.3994796e-06 1.9556606e-07 -23.029404 0 Loop time of 1.27364 on 1 procs for 368 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0291324603 -23.0294041122 -23.0294041122 Force two-norm initial, final = 0.102168 2.90888e-07 Force max component initial, final = 0.0927013 7.94933e-08 Final line search alpha, max atom move = 0.5 3.97467e-08 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0939 | 1.0939 | 1.0939 | 0.0 | 85.89 Neigh | 0.041496 | 0.041496 | 0.041496 | 0.0 | 3.26 Comm | 0.050991 | 0.050991 | 0.050991 | 0.0 | 4.00 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.04 Other | | 0.08669 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270103 -23.016988 -23.016988 59.077733 17.278894 -9.5946106 169.54892 -23.016988 0 270200 -23.01791 -23.01791 -0.55862199 -0.64307277 -0.45234235 -0.58045083 -23.01791 0 270300 -23.017911 -23.017911 0.2710315 0.47696094 -0.079797452 0.41593103 -23.017911 0 270400 -23.017912 -23.017912 0.11756536 0.019004069 0.26001981 0.073672182 -23.017912 0 270500 -23.017912 -23.017912 0.00065152991 -0.0027977208 0.012508572 -0.0077562618 -23.017912 0 270600 -23.017912 -23.017912 0.0015017562 -0.0010214386 0.019664824 -0.014138117 -23.017912 0 270700 -23.017912 -23.017912 0.00024709829 0.0043224526 -0.0030834526 -0.00049770522 -23.017912 0 270766 -23.017912 -23.017912 -2.4130913e-05 -0.0016273194 0.00079876769 0.00075615895 -23.017912 0 Loop time of 2.53081 on 1 procs for 663 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0169875909 -23.0179118588 -23.0179118588 Force two-norm initial, final = 0.184627 2.63762e-06 Force max component initial, final = 0.175436 1.6845e-06 Final line search alpha, max atom move = 1 1.6845e-06 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.117 | 2.117 | 2.117 | 0.0 | 83.65 Neigh | 0.092656 | 0.092656 | 0.092656 | 0.0 | 3.66 Comm | 0.069185 | 0.069185 | 0.069185 | 0.0 | 2.73 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.04 Other | | 0.2509 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 270766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270766 -23.00173 -23.00173 78.064506 8.8295117 -2.3854375 227.74944 -23.00173 0 270800 -23.003203 -23.003203 13.216008 -37.545013 15.469798 61.723239 -23.003203 0 270900 -23.003299 -23.003299 -0.14065775 -0.060511954 0.87733044 -1.2387917 -23.003299 0 271000 -23.003299 -23.003299 -0.46495705 -0.84300121 -0.54320505 -0.0086648994 -23.003299 0 271100 -23.003299 -23.003299 -0.35644899 -0.32380816 -0.55141254 -0.19412627 -23.003299 0 271200 -23.0033 -23.0033 0.011466012 0.0068298635 0.016943362 0.010624811 -23.0033 0 271300 -23.0033 -23.0033 -1.827111e-05 -0.0011483135 0.00068993415 0.00040356603 -23.0033 0 271400 -23.0033 -23.0033 -1.9722217e-06 -2.1784904e-06 -2.0836529e-06 -1.6545216e-06 -23.0033 0 271478 -23.0033 -23.0033 -2.1184717e-07 -2.9836033e-07 -2.1172545e-07 -1.2545574e-07 -23.0033 0 Loop time of 2.37658 on 1 procs for 712 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 = -23.0017301961 -23.0032996074 -23.0032996074 Force two-norm initial, final = 0.246372 4.29475e-10 Force max component initial, final = 0.235738 3.09002e-10 Final line search alpha, max atom move = 1 3.09002e-10 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9469 | 1.9469 | 1.9469 | 0.0 | 81.92 Neigh | 0.064832 | 0.064832 | 0.064832 | 0.0 | 2.73 Comm | 0.12019 | 0.12019 | 0.12019 | 0.0 | 5.06 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.04 Other | | 0.2435 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 271478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271478 -22.985696 -22.985696 84.745656 -0.83334255 2.8639533 252.20636 -22.985696 0 271500 -22.987396 -22.987396 10.675598 12.450284 -8.9607176 28.537228 -22.987396 0 271600 -22.987573 -22.987573 -0.1008266 -0.43185195 -1.2252634 1.3546355 -22.987573 0 271700 -22.987574 -22.987574 0.087186989 0.11448053 0.064999801 0.08208063 -22.987574 0 271800 -22.987574 -22.987574 0.1051419 0.1254504 0.11948776 0.07048754 -22.987574 0 271880 -22.987574 -22.987574 -0.0032348383 -0.0052936148 0.0021497742 -0.0065606743 -22.987574 0 Loop time of 1.38275 on 1 procs for 402 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 = -22.9856956482 -22.9875744032 -22.9875744032 Force two-norm initial, final = 0.272644 1.34286e-05 Force max component initial, final = 0.261173 6.79342e-06 Final line search alpha, max atom move = 1 6.79342e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0534 | 1.0534 | 1.0534 | 0.0 | 76.18 Neigh | 0.0752 | 0.0752 | 0.0752 | 0.0 | 5.44 Comm | 0.065978 | 0.065978 | 0.065978 | 0.0 | 4.77 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.04 Other | | 0.1875 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 271880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271880 -22.970329 -22.970329 84.304667 -6.5259259 5.3919895 254.04794 -22.970329 0 271900 -22.971997 -22.971997 -1.4651012 0.90538694 2.3079587 -7.6086492 -22.971997 0 272000 -22.972193 -22.972193 -0.013614078 -0.026087554 1.3832131 -1.3979678 -22.972193 0 272100 -22.972196 -22.972196 0.12103576 0.58863019 0.67031544 -0.89583836 -22.972196 0 272200 -22.972196 -22.972196 0.024740915 0.12635307 0.057071621 -0.10920195 -22.972196 0 272300 -22.972196 -22.972196 -0.0012733128 -0.011741235 0.002986011 0.0049352857 -22.972196 0 Loop time of 1.52678 on 1 procs for 420 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9703292194 -22.972196101 -22.972196101 Force two-norm initial, final = 0.274555 1.38558e-05 Force max component initial, final = 0.263215 1.21727e-05 Final line search alpha, max atom move = 1 1.21727e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2496 | 1.2496 | 1.2496 | 0.0 | 81.85 Neigh | 0.11234 | 0.11234 | 0.11234 | 0.0 | 7.36 Comm | 0.028345 | 0.028345 | 0.028345 | 0.0 | 1.86 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.03 Other | | 0.1359 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 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 : 272300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272300 -22.956395 -22.956395 78.170701 -10.780323 6.382463 238.90996 -22.956395 0 272400 -22.958024 -22.958024 2.7729294 6.2891545 4.1261644 -2.0965307 -22.958024 0 272500 -22.958028 -22.958028 0.15373658 0.38990637 0.69927843 -0.62797507 -22.958028 0 272600 -22.958029 -22.958029 -0.36863206 -0.32679 -0.6718 -0.10730618 -22.958029 0 272700 -22.958029 -22.958029 0.0014072842 0.010428534 0.021946162 -0.028152843 -22.958029 0 272800 -22.958029 -22.958029 0.0015910723 0.0066252577 0.0076988375 -0.0095508784 -22.958029 0 272837 -22.958029 -22.958029 0.0025195486 0.0037828108 -0.00084713374 0.0046229687 -22.958029 0 Loop time of 2.35429 on 1 procs for 537 steps with 116 atoms 39.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9563951804 -22.9580288267 -22.9580288267 Force two-norm initial, final = 0.258227 6.31814e-06 Force max component initial, final = 0.247662 4.79216e-06 Final line search alpha, max atom move = 1 4.79216e-06 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8906 | 1.8906 | 1.8906 | 0.0 | 80.30 Neigh | 0.083782 | 0.083782 | 0.083782 | 0.0 | 3.56 Comm | 0.14402 | 0.14402 | 0.14402 | 0.0 | 6.12 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.013044 | 0.013044 | 0.013044 | 0.0 | 0.55 Other | | 0.2228 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59598 ave 59598 max 59598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59598 Ave neighs/atom = 513.776 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 : 272837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272837 -22.944235 -22.944235 69.866218 -12.557501 6.7328664 215.42329 -22.944235 0 272900 -22.945519 -22.945519 -4.9414153 -1.6026344 -4.887936 -8.3336756 -22.945519 0 273000 -22.945549 -22.945549 0.10192088 -0.049859369 0.41702373 -0.06140173 -22.945549 0 273100 -22.945549 -22.945549 0.49535761 0.71889765 0.099667219 0.66750795 -22.945549 0 273200 -22.94555 -22.94555 0.016777277 0.097769841 -0.27083188 0.22339387 -22.94555 0 273300 -22.94555 -22.94555 -0.00051957182 -0.023391249 -0.014379847 0.03621238 -22.94555 0 273400 -22.94555 -22.94555 0.0026241411 0.0043875579 0.014341029 -0.010856164 -22.94555 0 273500 -22.94555 -22.94555 -0.0010687143 -0.0040198092 -0.0009313059 0.001744972 -22.94555 0 273600 -22.94555 -22.94555 8.9320022e-05 0.00017904092 -3.8505143e-05 0.00012742429 -22.94555 0 273621 -22.94555 -22.94555 -0.00051387142 -0.00023028075 -0.00027886917 -0.0010324643 -22.94555 0 Loop time of 2.5639 on 1 procs for 784 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9442347373 -22.9455495772 -22.9455495772 Force two-norm initial, final = 0.232792 1.14569e-06 Force max component initial, final = 0.22343 1.07082e-06 Final line search alpha, max atom move = 1 1.07082e-06 Iterations, force evaluations = 784 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1734 | 2.1734 | 2.1734 | 0.0 | 84.77 Neigh | 0.059405 | 0.059405 | 0.059405 | 0.0 | 2.32 Comm | 0.12254 | 0.12254 | 0.12254 | 0.0 | 4.78 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.04 Other | | 0.2074 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59569 ave 59569 max 59569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59569 Ave neighs/atom = 513.526 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 : 273621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273621 -22.933948 -22.933948 58.20072 -14.482226 5.277424 183.80696 -22.933948 0 273700 -22.934905 -22.934905 -2.8789413 -1.9393116 -1.1021251 -5.5953872 -22.934905 0 273800 -22.934921 -22.934921 -0.16299618 -0.094123637 0.014565493 -0.40943041 -22.934921 0 273900 -22.934921 -22.934921 0.057837343 0.10393086 0.0307694 0.03881177 -22.934921 0 274000 -22.934921 -22.934921 0.00041282573 0.0005220856 0.00052494126 0.00019145035 -22.934921 0 274100 -22.934921 -22.934921 0.00020537011 8.398363e-05 1.2929965e-05 0.00051919673 -22.934921 0 274200 -22.934921 -22.934921 -3.5769979e-07 -1.1639317e-06 -9.0609056e-07 9.9692293e-07 -22.934921 0 274300 -22.934921 -22.934921 -1.9869583e-09 -1.0757286e-09 -1.2614441e-09 -3.6237022e-09 -22.934921 0 274330 -22.934921 -22.934921 1.3137445e-10 1.0549495e-10 1.7348157e-10 1.1514682e-10 -22.934921 0 Loop time of 2.26882 on 1 procs for 709 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9339483285 -22.9349211956 -22.9349211956 Force two-norm initial, final = 0.198904 6.73511e-13 Force max component initial, final = 0.190729 2.05305e-13 Final line search alpha, max atom move = 1 2.05305e-13 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9222 | 1.9222 | 1.9222 | 0.0 | 84.72 Neigh | 0.04929 | 0.04929 | 0.04929 | 0.0 | 2.17 Comm | 0.085002 | 0.085002 | 0.085002 | 0.0 | 3.75 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.04 Other | | 0.2113 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59569 ave 59569 max 59569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59569 Ave neighs/atom = 513.526 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 : 274330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274330 -22.925483 -22.925483 47.946268 -13.180652 4.8412346 152.17822 -22.925483 0 274400 -22.92615 -22.92615 -1.8655317 0.057697243 -2.9788119 -2.6754804 -22.92615 0 274500 -22.926158 -22.926158 -0.16587283 -0.11870142 -0.30919753 -0.06971953 -22.926158 0 274600 -22.926158 -22.926158 0.047470186 0.10861725 0.023299671 0.010493633 -22.926158 0 274700 -22.926158 -22.926158 -0.079989584 -0.090225057 -0.080375275 -0.069368419 -22.926158 0 274800 -22.926158 -22.926158 -9.2538382e-05 -7.7148509e-05 -9.3354165e-05 -0.00010711247 -22.926158 0 274852 -22.926158 -22.926158 -4.4827645e-06 -4.0637458e-08 -2.7617162e-06 -1.064594e-05 -22.926158 0 Loop time of 1.67839 on 1 procs for 522 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 = -22.9254827606 -22.9261581083 -22.9261581083 Force two-norm initial, final = 0.164763 1.95318e-08 Force max component initial, final = 0.157974 1.10513e-08 Final line search alpha, max atom move = 1 1.10513e-08 Iterations, force evaluations = 522 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4054 | 1.4054 | 1.4054 | 0.0 | 83.74 Neigh | 0.062105 | 0.062105 | 0.062105 | 0.0 | 3.70 Comm | 0.065641 | 0.065641 | 0.065641 | 0.0 | 3.91 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.04 Other | | 0.1445 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 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 : 274852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274852 -22.918796 -22.918796 38.381105 -10.599666 4.3725165 121.37046 -22.918796 0 274900 -22.919216 -22.919216 -9.1581907 -9.0543435 -9.1648342 -9.2553945 -22.919216 0 275000 -22.919227 -22.919227 0.029655459 0.077975056 0.19404752 -0.1830562 -22.919227 0 275100 -22.919228 -22.919228 0.065226278 -0.2021364 0.31937008 0.078445149 -22.919228 0 275200 -22.919228 -22.919228 -0.024071017 -0.057676051 0.048960052 -0.063497052 -22.919228 0 275300 -22.919228 -22.919228 0.0056103196 -0.0044266378 0.0049118122 0.016345784 -22.919228 0 275318 -22.919228 -22.919228 1.3109991e-05 -1.1933317e-05 4.6930934e-05 4.3323553e-06 -22.919228 0 Loop time of 1.40725 on 1 procs for 466 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 = -22.918795969 -22.9192277446 -22.9192277446 Force two-norm initial, final = 0.131354 3.03295e-07 Force max component initial, final = 0.126037 7.45738e-08 Final line search alpha, max atom move = 1 7.45738e-08 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2291 | 1.2291 | 1.2291 | 0.0 | 87.34 Neigh | 0.035202 | 0.035202 | 0.035202 | 0.0 | 2.50 Comm | 0.040078 | 0.040078 | 0.040078 | 0.0 | 2.85 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.04 Other | | 0.1022 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59484 ave 59484 max 59484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59484 Ave neighs/atom = 512.793 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 : 275318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275318 -22.913832 -22.913832 28.064505 -8.6834773 2.9158188 89.961175 -22.913832 0 275400 -22.914072 -22.914072 -0.076476472 -3.9366592 0.70368492 3.0035449 -22.914072 0 275500 -22.914073 -22.914073 -0.01634919 0.068979778 0.041287884 -0.15931523 -22.914073 0 275600 -22.914073 -22.914073 -0.063189301 -0.024647183 -0.11420638 -0.050714344 -22.914073 0 275700 -22.914073 -22.914073 0.00039793768 -0.00042182297 -0.00039678754 0.0020124235 -22.914073 0 275800 -22.914073 -22.914073 0.00081982893 0.0016662652 0.001663483 -0.0008702614 -22.914073 0 275900 -22.914073 -22.914073 -0.00039537889 -0.00040938815 -0.00041173275 -0.00036501577 -22.914073 0 276000 -22.914073 -22.914073 1.0134975e-05 -2.2665599e-06 -1.8631226e-06 3.4534606e-05 -22.914073 0 276083 -22.914073 -22.914073 -2.3912352e-08 -4.1414399e-06 3.4287952e-06 6.4090759e-07 -22.914073 0 Loop time of 2.33945 on 1 procs for 765 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 = -22.9138317651 -22.9140728571 -22.9140728571 Force two-norm initial, final = 0.0974191 6.38305e-09 Force max component initial, final = 0.0934466 4.3029e-09 Final line search alpha, max atom move = 1 4.3029e-09 Iterations, force evaluations = 765 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9767 | 1.9767 | 1.9767 | 0.0 | 84.49 Neigh | 0.041574 | 0.041574 | 0.041574 | 0.0 | 1.78 Comm | 0.08577 | 0.08577 | 0.08577 | 0.0 | 3.67 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.04 Other | | 0.2343 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59482 ave 59482 max 59482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59482 Ave neighs/atom = 512.776 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 : 276083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276083 -22.910526 -22.910526 18.328378 -6.5728618 1.7672684 59.790727 -22.910526 0 276100 -22.910619 -22.910619 0.61676558 0.5362864 1.5409961 -0.22698578 -22.910619 0 276200 -22.910633 -22.910633 0.78941355 0.03633357 0.987134 1.3447731 -22.910633 0 276300 -22.910633 -22.910633 0.54462489 0.8538416 0.81528139 -0.035248306 -22.910633 0 276400 -22.910633 -22.910633 0.097352686 -0.034131126 0.19582308 0.1303661 -22.910633 0 276500 -22.910634 -22.910634 0.11284504 0.013788852 0.28196534 0.042780934 -22.910634 0 276600 -22.910634 -22.910634 0.031312305 0.019981156 0.048323812 0.025631948 -22.910634 0 276700 -22.910634 -22.910634 0.021084422 0.025159453 0.019181258 0.018912554 -22.910634 0 276800 -22.910634 -22.910634 -0.0012189548 -0.0015722229 -0.0010616824 -0.0010229592 -22.910634 0 276811 -22.910634 -22.910634 -0.00010301013 -6.6293822e-05 -0.00016364203 -7.9094556e-05 -22.910634 0 Loop time of 2.16061 on 1 procs for 728 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9105258371 -22.9106336846 -22.9106336846 Force two-norm initial, final = 0.0648055 5.86458e-07 Force max component initial, final = 0.0621206 1.70041e-07 Final line search alpha, max atom move = 0.5 8.50203e-08 Iterations, force evaluations = 728 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8694 | 1.8694 | 1.8694 | 0.0 | 86.52 Neigh | 0.0038199 | 0.0038199 | 0.0038199 | 0.0 | 0.18 Comm | 0.074422 | 0.074422 | 0.074422 | 0.0 | 3.44 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.04 Other | | 0.2118 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59488 ave 59488 max 59488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59488 Ave neighs/atom = 512.828 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 : 276811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276811 -22.908841 -22.908841 10.926439 -1.2364281 2.2159012 31.799843 -22.908841 0 276900 -22.908871 -22.908871 -1.3641899 -1.5147692 -1.6905335 -0.88726688 -22.908871 0 277000 -22.908871 -22.908871 -0.0054333125 0.012250397 -0.032830281 0.0042799461 -22.908871 0 277089 -22.908871 -22.908871 0.0083406299 0.0064172639 0.013423359 0.0051812669 -22.908871 0 Loop time of 0.899789 on 1 procs for 278 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 = -22.9088411428 -22.9088707529 -22.9088707529 Force two-norm initial, final = 0.0342799 1.66609e-05 Force max component initial, final = 0.0330437 1.39495e-05 Final line search alpha, max atom move = 1 1.39495e-05 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80434 | 0.80434 | 0.80434 | 0.0 | 89.39 Neigh | 0.023492 | 0.023492 | 0.023492 | 0.0 | 2.61 Comm | 0.01569 | 0.01569 | 0.01569 | 0.0 | 1.74 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.04 Other | | 0.05588 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59496 ave 59496 max 59496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59496 Ave neighs/atom = 512.897 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 : 277089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277089 -22.90877 -22.90877 0.044418008 -0.85012872 -0.083699969 1.0670827 -22.90877 0 277100 -22.908771 -22.908771 -0.0018664658 0.015298772 0.0068424779 -0.027740647 -22.908771 0 277200 -22.908771 -22.908771 -0.0067900637 -0.012232527 -0.0028882771 -0.0052493875 -22.908771 0 277300 -22.908771 -22.908771 2.5479418e-07 3.3363631e-07 -1.0407737e-07 5.3482359e-07 -22.908771 0 277400 -22.908771 -22.908771 3.3844812e-07 5.4945664e-07 2.5782769e-07 2.0806004e-07 -22.908771 0 277449 -22.908771 -22.908771 -6.7596403e-09 -1.0781911e-08 -5.6657655e-09 -3.8312441e-09 -22.908771 0 Loop time of 0.918756 on 1 procs for 360 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 = -22.908770452 -22.9087705354 -22.9087705354 Force two-norm initial, final = 0.00151104 1.32905e-11 Force max component initial, final = 0.00110892 1.12046e-11 Final line search alpha, max atom move = 1 1.12046e-11 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72005 | 0.72005 | 0.72005 | 0.0 | 78.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046308 | 0.046308 | 0.046308 | 0.0 | 5.04 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.04 Other | | 0.1519 | | | 16.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59477 ave 59477 max 59477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59477 Ave neighs/atom = 512.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277449 -22.910301 -22.910301 -7.9037824 2.8288976 -0.85676729 -25.683478 -22.910301 0 277500 -22.91032 -22.91032 -1.8754984 -1.6980918 -3.9279695 -0.00043406837 -22.91032 0 277600 -22.910322 -22.910322 0.3430684 0.77948114 0.17450462 0.075219429 -22.910322 0 277700 -22.910322 -22.910322 0.10189505 0.10699076 0.21194596 -0.013251577 -22.910322 0 277800 -22.910322 -22.910322 0.022503514 0.012072637 0.02567968 0.029758225 -22.910322 0 277900 -22.910322 -22.910322 0.00070427378 0.0046699212 -0.00071195776 -0.0018451421 -22.910322 0 278000 -22.910322 -22.910322 3.6301884e-05 0.00013234598 -0.00071294456 0.00068950423 -22.910322 0 278100 -22.910322 -22.910322 -0.00061234776 -0.0018404061 -5.2523221e-05 5.5886023e-05 -22.910322 0 278160 -22.910322 -22.910322 1.2458153e-06 5.2545866e-05 -9.8185344e-05 4.9376925e-05 -22.910322 0 Loop time of 2.03206 on 1 procs for 711 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9103005701 -22.9103216809 -22.9103216809 Force two-norm initial, final = 0.0278475 5.0106e-07 Force max component initial, final = 0.0266904 1.18051e-07 Final line search alpha, max atom move = 0.5 5.90256e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7379 | 1.7379 | 1.7379 | 0.0 | 85.52 Neigh | 0.0066292 | 0.0066292 | 0.0066292 | 0.0 | 0.33 Comm | 0.066157 | 0.066157 | 0.066157 | 0.0 | 3.26 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.04 Other | | 0.2203 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59485 ave 59485 max 59485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59485 Ave neighs/atom = 512.802 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 : 278160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278160 -22.91345 -22.91345 -15.847872 6.2489477 -1.1385685 -52.653996 -22.91345 0 278200 -22.913536 -22.913536 -0.41537518 -0.49312831 -0.2941573 -0.45883993 -22.913536 0 278300 -22.91354 -22.91354 -0.072202006 -0.031265685 -0.088352604 -0.096987729 -22.91354 0 278400 -22.91354 -22.91354 -0.0029521116 -0.0015202626 -0.0039483129 -0.0033877592 -22.91354 0 278500 -22.91354 -22.91354 -0.0001926057 -0.00095874585 0.00037501296 5.9157782e-06 -22.91354 0 278600 -22.91354 -22.91354 -4.3673929e-05 -3.4432247e-05 -3.0870172e-05 -6.5719368e-05 -22.91354 0 278700 -22.91354 -22.91354 -3.067634e-07 -1.4790109e-06 2.778944e-07 2.8082631e-07 -22.91354 0 278800 -22.91354 -22.91354 2.0788462e-09 9.3900984e-09 2.9097483e-09 -6.063308e-09 -22.91354 0 278900 -22.91354 -22.91354 -8.5236251e-10 -5.0782346e-10 -1.0882052e-09 -9.6105888e-10 -22.91354 0 278912 -22.91354 -22.91354 1.2886796e-10 8.6736438e-10 -6.7671403e-10 1.9595354e-10 -22.91354 0 Loop time of 2.27439 on 1 procs for 752 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9134497809 -22.9135399583 -22.9135399583 Force two-norm initial, final = 0.0571172 1.32006e-12 Force max component initial, final = 0.0547147 9.01179e-13 Final line search alpha, max atom move = 1 9.01179e-13 Iterations, force evaluations = 752 1503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9919 | 1.9919 | 1.9919 | 0.0 | 87.58 Neigh | 0.0080404 | 0.0080404 | 0.0080404 | 0.0 | 0.35 Comm | 0.081046 | 0.081046 | 0.081046 | 0.0 | 3.56 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.04 Other | | 0.1923 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 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 : 278912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278912 -22.918255 -22.918255 -25.10799 6.794034 -2.6443404 -79.473662 -22.918255 0 279000 -22.918463 -22.918463 2.2018173 1.2774411 2.8748387 2.453172 -22.918463 0 279100 -22.918464 -22.918464 -0.25126667 -0.10338335 -0.40206883 -0.24834785 -22.918464 0 279200 -22.918464 -22.918464 0.016037401 0.063830512 -0.058890726 0.043172417 -22.918464 0 279300 -22.918464 -22.918464 -0.03118167 -0.024572721 -0.025667737 -0.043304553 -22.918464 0 279400 -22.918464 -22.918464 -0.00071847555 -0.00046294451 -0.0011981368 -0.00049434536 -22.918464 0 279500 -22.918464 -22.918464 -9.9135268e-05 0.00019469861 -0.0011607398 0.00066863543 -22.918464 0 279600 -22.918464 -22.918464 6.8998209e-06 -3.0941523e-06 1.4787064e-05 9.0065514e-06 -22.918464 0 279700 -22.918464 -22.918464 -4.3108092e-08 8.2897983e-07 -2.500354e-07 -7.082687e-07 -22.918464 0 279800 -22.918464 -22.918464 -9.6762164e-10 4.3077166e-09 -1.632486e-09 -5.5780956e-09 -22.918464 0 279833 -22.918464 -22.918464 4.0951929e-10 -8.2802325e-10 1.3636841e-09 6.9289704e-10 -22.918464 0 Loop time of 3.14313 on 1 procs for 921 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9182549079 -22.9184636983 -22.9184636983 Force two-norm initial, final = 0.0859571 1.96743e-12 Force max component initial, final = 0.0825731 1.4166e-12 Final line search alpha, max atom move = 1 1.4166e-12 Iterations, force evaluations = 921 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7156 | 2.7156 | 2.7156 | 0.0 | 86.40 Neigh | 0.049991 | 0.049991 | 0.049991 | 0.0 | 1.59 Comm | 0.083777 | 0.083777 | 0.083777 | 0.0 | 2.67 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0012159 | 0.0012159 | 0.0012159 | 0.0 | 0.04 Other | | 0.2924 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59493 ave 59493 max 59493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59493 Ave neighs/atom = 512.871 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 : 279833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279833 -22.924774 -22.924774 -33.393297 8.9553986 -3.8109567 -105.32433 -22.924774 0 279900 -22.925141 -22.925141 -0.77622028 -0.78291972 -0.68403926 -0.86170185 -22.925141 0 280000 -22.925147 -22.925147 0.33451798 0.60227131 -0.17057041 0.57185304 -22.925147 0 280100 -22.925148 -22.925148 -0.65623996 -0.73532891 -0.36376015 -0.86963083 -22.925148 0 280200 -22.925149 -22.925149 0.12055903 0.45474385 0.0027712478 -0.095838004 -22.925149 0 280300 -22.925149 -22.925149 0.0080234698 -0.020560504 0.0070277679 0.037603146 -22.925149 0 280400 -22.925149 -22.925149 3.9783696e-06 2.7461189e-06 -3.4887361e-06 1.2677726e-05 -22.925149 0 280500 -22.925149 -22.925149 5.4300304e-07 8.9969454e-07 4.7258873e-07 2.5672585e-07 -22.925149 0 280554 -22.925149 -22.925149 -6.0296304e-09 2.0745097e-08 2.276205e-08 -6.1596038e-08 -22.925149 0 Loop time of 2.61828 on 1 procs for 721 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9247744498 -22.9251489741 -22.9251489741 Force two-norm initial, final = 0.113941 2.88267e-10 Force max component initial, final = 0.109409 6.49645e-11 Final line search alpha, max atom move = 0.5 3.24823e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2087 | 2.2087 | 2.2087 | 0.0 | 84.36 Neigh | 0.046831 | 0.046831 | 0.046831 | 0.0 | 1.79 Comm | 0.09313 | 0.09313 | 0.09313 | 0.0 | 3.56 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.04 Other | | 0.2684 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 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 : 280554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280554 -22.933065 -22.933065 -41.388279 10.333711 -4.1586932 -130.33986 -22.933065 0 280600 -22.933624 -22.933624 -3.3498237 -0.12362083 -6.7780252 -3.1478251 -22.933624 0 280700 -22.933651 -22.933651 0.50238691 0.46230724 0.58074103 0.46411246 -22.933651 0 280800 -22.933651 -22.933651 -0.1934542 -0.24165619 -0.37671761 0.038011187 -22.933651 0 280900 -22.933651 -22.933651 0.00031547624 0.0011165984 0.001169235 -0.0013394046 -22.933651 0 280909 -22.933651 -22.933651 -2.8262033e-06 -2.7675486e-07 -0.000189421 0.00018121914 -22.933651 0 Loop time of 1.37382 on 1 procs for 355 steps with 116 atoms 41.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9330647232 -22.9336508763 -22.9336508763 Force two-norm initial, final = 0.140953 1.26253e-06 Force max component initial, final = 0.135358 3.20855e-07 Final line search alpha, max atom move = 0.5 1.60428e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0917 | 1.0917 | 1.0917 | 0.0 | 79.47 Neigh | 0.090345 | 0.090345 | 0.090345 | 0.0 | 6.58 Comm | 0.021245 | 0.021245 | 0.021245 | 0.0 | 1.55 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.04 Other | | 0.1699 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 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 : 280909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280909 -22.943174 -22.943174 -49.712734 10.613318 -5.3594776 -154.39204 -22.943174 0 281000 -22.944004 -22.944004 1.5847635 1.271327 3.0431495 0.43981387 -22.944004 0 281100 -22.944013 -22.944013 0.0021428715 0.025339317 0.046329368 -0.06524007 -22.944013 0 281200 -22.944013 -22.944013 0.0021219369 -0.026395567 0.032920246 -0.00015886842 -22.944013 0 281300 -22.944013 -22.944013 0.0061563753 0.013555876 0.0039474449 0.00096580525 -22.944013 0 281400 -22.944013 -22.944013 1.6795548e-05 4.1335416e-05 -3.4570962e-06 1.2508323e-05 -22.944013 0 281500 -22.944013 -22.944013 2.1480864e-06 -1.3054277e-06 2.8232228e-06 4.9264643e-06 -22.944013 0 281600 -22.944013 -22.944013 3.0830091e-08 5.5251659e-08 3.3467369e-08 3.7712452e-09 -22.944013 0 281692 -22.944013 -22.944013 6.7429037e-11 -3.528158e-09 1.7554612e-10 3.554899e-09 -22.944013 0 Loop time of 2.41059 on 1 procs for 783 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 = -22.9431735333 -22.9440133731 -22.9440133731 Force two-norm initial, final = 0.166889 5.22021e-12 Force max component initial, final = 0.160281 3.69051e-12 Final line search alpha, max atom move = 1 3.69051e-12 Iterations, force evaluations = 783 1565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9255 | 1.9255 | 1.9255 | 0.0 | 79.88 Neigh | 0.095278 | 0.095278 | 0.095278 | 0.0 | 3.95 Comm | 0.057677 | 0.057677 | 0.057677 | 0.0 | 2.39 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.04 Other | | 0.331 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 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 : 281692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281692 -22.955115 -22.955115 -57.425009 10.112783 -6.220973 -176.16684 -22.955115 0 281700 -22.955871 -22.955871 -9.7212267 -13.27243 6.1777012 -22.068951 -22.955871 0 281800 -22.956223 -22.956223 5.3449217 9.8357204 6.8842398 -0.68519519 -22.956223 0 281900 -22.95623 -22.95623 -3.0693687 0.062420586 -2.180886 -7.0896406 -22.95623 0 282000 -22.956234 -22.956234 -0.10353522 -0.28987637 -0.081152855 0.060423548 -22.956234 0 282100 -22.956234 -22.956234 -0.0020413348 -0.002073997 -0.003228529 -0.00082147842 -22.956234 0 282200 -22.956234 -22.956234 -1.804372e-06 -2.3854949e-06 -1.6065686e-06 -1.4210525e-06 -22.956234 0 282300 -22.956234 -22.956234 -3.7046251e-08 4.3366867e-09 -8.9445033e-08 -2.6030408e-08 -22.956234 0 282361 -22.956234 -22.956234 -7.7983101e-10 -1.7677292e-09 1.217342e-09 -1.7891059e-09 -22.956234 0 Loop time of 2.10569 on 1 procs for 669 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 = -22.9551150431 -22.95623368 -22.95623368 Force two-norm initial, final = 0.19037 3.06587e-12 Force max component initial, final = 0.182812 1.85662e-12 Final line search alpha, max atom move = 1 1.85662e-12 Iterations, force evaluations = 669 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7979 | 1.7979 | 1.7979 | 0.0 | 85.39 Neigh | 0.053222 | 0.053222 | 0.053222 | 0.0 | 2.53 Comm | 0.068592 | 0.068592 | 0.068592 | 0.0 | 3.26 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.013525 | 0.013525 | 0.013525 | 0.0 | 0.64 Other | | 0.1722 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 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 : 282361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282361 -22.968768 -22.968768 -64.881735 8.4475634 -5.5208758 -197.57189 -22.968768 0 282400 -22.97007 -22.97007 28.463076 36.449353 15.110943 33.828933 -22.97007 0 282500 -22.970169 -22.970169 0.12358242 0.57396602 -0.11182038 -0.091398381 -22.970169 0 282600 -22.97017 -22.97017 0.020338064 0.30320021 -0.38809887 0.14591285 -22.97017 0 282700 -22.97017 -22.97017 0.054090671 -0.042731964 0.16044665 0.044557323 -22.97017 0 282800 -22.97017 -22.97017 -0.02338602 -0.015491415 -0.012485505 -0.042181139 -22.97017 0 282900 -22.97017 -22.97017 0.001219778 0.0037163569 0.0037332387 -0.0037902618 -22.97017 0 283000 -22.97017 -22.97017 0.0016124987 0.0017005841 0.0016165352 0.0015203769 -22.97017 0 283067 -22.97017 -22.97017 -1.8080681e-06 -1.1450643e-05 8.6469924e-06 -2.6205541e-06 -22.97017 0 Loop time of 2.42495 on 1 procs for 706 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9687678401 -22.9701703538 -22.9701703538 Force two-norm initial, final = 0.213141 1.99859e-07 Force max component initial, final = 0.204929 3.78628e-08 Final line search alpha, max atom move = 0.5 1.89314e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9703 | 1.9703 | 1.9703 | 0.0 | 81.25 Neigh | 0.19457 | 0.19457 | 0.19457 | 0.0 | 8.02 Comm | 0.056985 | 0.056985 | 0.056985 | 0.0 | 2.35 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.03 Other | | 0.2021 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 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 : 283067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283067 -22.983805 -22.983805 -68.162567 5.7425343 -4.504638 -205.7256 -22.983805 0 283100 -22.985289 -22.985289 -2.3201399 -1.1774588 -1.0527989 -4.7301621 -22.985289 0 283200 -22.985398 -22.985398 -0.38949401 -0.6362753 0.54941587 -1.0816226 -22.985398 0 283300 -22.9854 -22.9854 0.036808512 0.036047368 0.22868573 -0.15430757 -22.9854 0 283400 -22.9854 -22.9854 0.20944521 0.21281325 0.16810305 0.24741934 -22.9854 0 283500 -22.9854 -22.9854 -0.0013273454 -0.0065813195 -0.003702321 0.0063016042 -22.9854 0 283600 -22.9854 -22.9854 0.004410299 -0.0037083781 0.0097830704 0.0071562048 -22.9854 0 283700 -22.9854 -22.9854 -4.0567775e-05 0.0025560511 0.00080341355 -0.003481168 -22.9854 0 283800 -22.9854 -22.9854 0.00020592906 0.00063709187 -0.00016898685 0.00014968215 -22.9854 0 283900 -22.9854 -22.9854 8.4202022e-06 1.1003741e-05 9.2434574e-06 5.0134078e-06 -22.9854 0 284000 -22.9854 -22.9854 3.2866679e-05 -2.3470113e-05 9.7716252e-05 2.4353897e-05 -22.9854 0 284100 -22.9854 -22.9854 3.8852319e-06 6.2116957e-06 1.7188728e-06 3.7251272e-06 -22.9854 0 284124 -22.9854 -22.9854 1.1693431e-08 -3.5296118e-07 -6.3903279e-07 1.0270743e-06 -22.9854 0 Loop time of 3.81623 on 1 procs for 1057 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9838049102 -22.9854000809 -22.9854000809 Force two-norm initial, final = 0.222199 3.37267e-09 Force max component initial, final = 0.213277 1.06483e-09 Final line search alpha, max atom move = 0.5 5.32414e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1808 | 3.1808 | 3.1808 | 0.0 | 83.35 Neigh | 0.10185 | 0.10185 | 0.10185 | 0.0 | 2.67 Comm | 0.10385 | 0.10385 | 0.10385 | 0.0 | 2.72 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.01 Modify | 0.0013347 | 0.0013347 | 0.0013347 | 0.0 | 0.03 Other | | 0.4281 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 284124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284124 -22.999466 -22.999466 -69.121037 1.4714267 -2.3364525 -206.49809 -22.999466 0 284200 -23.001083 -23.001083 9.531454 3.6640813 15.303466 9.6268151 -23.001083 0 284300 -23.001105 -23.001105 0.028356093 0.70602357 -0.65083096 0.029875674 -23.001105 0 284400 -23.001107 -23.001107 0.5347754 0.43926149 1.2868713 -0.12180657 -23.001107 0 284500 -23.001107 -23.001107 0.2045337 0.042968727 0.56239582 0.008236549 -23.001107 0 284600 -23.001107 -23.001107 0.0030954429 0.0091624153 0.0030042432 -0.0028803297 -23.001107 0 284700 -23.001107 -23.001107 0.00021338889 0.00030453094 0.00033426024 1.3754803e-06 -23.001107 0 284800 -23.001107 -23.001107 7.0959504e-06 9.0175433e-06 9.2611584e-06 3.0091494e-06 -23.001107 0 284894 -23.001107 -23.001107 -4.1773003e-07 -2.1190371e-07 -1.6745729e-07 -8.7382909e-07 -23.001107 0 Loop time of 3.12035 on 1 procs for 770 steps with 116 atoms 38.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9994656485 -23.0011072488 -23.0011072488 Force two-norm initial, final = 0.223078 9.72096e-10 Force max component initial, final = 0.213965 9.0549e-10 Final line search alpha, max atom move = 1 9.0549e-10 Iterations, force evaluations = 770 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.537 | 2.537 | 2.537 | 0.0 | 81.30 Neigh | 0.13462 | 0.13462 | 0.13462 | 0.0 | 4.31 Comm | 0.10256 | 0.10256 | 0.10256 | 0.0 | 3.29 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.03 Other | | 0.345 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 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 : 284894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284894 -23.014503 -23.014503 -65.242693 -5.1174105 0.92340356 -191.53407 -23.014503 0 284900 -23.015462 -23.015462 -27.303359 -37.316297 -40.830085 -3.7636934 -23.015462 0 285000 -23.015919 -23.015919 1.4811433 0.71893261 5.2271024 -1.5026052 -23.015919 0 285100 -23.015927 -23.015927 -0.18346818 -0.22311358 -0.095566718 -0.23172425 -23.015927 0 285200 -23.015927 -23.015927 -0.025315266 -0.069436603 -0.072929965 0.066420769 -23.015927 0 285300 -23.015927 -23.015927 0.0017546446 0.0026441247 0.0018129896 0.00080681957 -23.015927 0 285320 -23.015927 -23.015927 -6.0617553e-06 0.00012369307 -6.1345922e-05 -8.0532415e-05 -23.015927 0 Loop time of 1.78878 on 1 procs for 426 steps with 116 atoms 40.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0145032415 -23.0159271318 -23.0159271318 Force two-norm initial, final = 0.207094 1.27204e-06 Force max component initial, final = 0.198357 2.89676e-07 Final line search alpha, max atom move = 0.5 1.44838e-07 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4104 | 1.4104 | 1.4104 | 0.0 | 78.85 Neigh | 0.17213 | 0.17213 | 0.17213 | 0.0 | 9.62 Comm | 0.078962 | 0.078962 | 0.078962 | 0.0 | 4.41 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.03 Other | | 0.1266 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 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 : 285320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285320 -23.026997 -23.026997 -53.083064 -13.395092 7.8865548 -153.74065 -23.026997 0 285400 -23.0279 -23.0279 -11.670179 -6.2979759 -9.1985986 -19.513961 -23.0279 0 285500 -23.027915 -23.027915 -0.17553696 -0.1323759 -0.25132141 -0.14291357 -23.027915 0 285600 -23.027915 -23.027915 0.00072976172 -0.0072808591 -0.016547788 0.026017932 -23.027915 0 285700 -23.027915 -23.027915 0.00098226555 0.00062479261 0.00052197159 0.0018000324 -23.027915 0 285800 -23.027915 -23.027915 -0.00018587945 -0.00014796446 -7.5388705e-05 -0.00033428518 -23.027915 0 285900 -23.027915 -23.027915 0.00011474902 9.0011998e-05 6.3624808e-05 0.00019061027 -23.027915 0 286000 -23.027915 -23.027915 -3.1917943e-05 -2.3853576e-05 -3.1619893e-05 -4.028036e-05 -23.027915 0 286026 -23.027915 -23.027915 -4.2613367e-09 8.0426624e-07 -8.2943557e-07 1.2385327e-08 -23.027915 0 Loop time of 2.12557 on 1 procs for 706 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0269974098 -23.0279150983 -23.0279150983 Force two-norm initial, final = 0.167105 5.43459e-09 Force max component initial, final = 0.159143 1.20816e-09 Final line search alpha, max atom move = 0.5 6.04082e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7366 | 1.7366 | 1.7366 | 0.0 | 81.70 Neigh | 0.085461 | 0.085461 | 0.085461 | 0.0 | 4.02 Comm | 0.051316 | 0.051316 | 0.051316 | 0.0 | 2.41 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.04 Other | | 0.2512 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 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 : 286026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286026 -23.034719 -23.034719 -32.413728 -21.460344 15.848145 -91.628985 -23.034719 0 286100 -23.035036 -23.035036 -2.4062838 -5.1231508 -1.659644 -0.43605665 -23.035036 0 286200 -23.03504 -23.03504 0.31085394 0.2329757 0.68129072 0.018295401 -23.03504 0 286300 -23.03504 -23.03504 0.12969316 0.49627116 0.39511928 -0.50231096 -23.03504 0 286400 -23.03504 -23.03504 -0.007592084 0.043949273 -0.039267805 -0.02745772 -23.03504 0 286500 -23.03504 -23.03504 0.0035890519 0.0044597261 -0.0038091941 0.010116624 -23.03504 0 286600 -23.03504 -23.03504 -5.0498753e-05 -0.00032512981 -0.00016230188 0.00033593543 -23.03504 0 286636 -23.03504 -23.03504 0.00055144608 0.00015409209 0.0012398792 0.00026036693 -23.03504 0 Loop time of 1.63209 on 1 procs for 610 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 = -23.0347192345 -23.0350400746 -23.0350400746 Force two-norm initial, final = 0.103001 1.33598e-06 Force max component initial, final = 0.0948143 1.28263e-06 Final line search alpha, max atom move = 1 1.28263e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4355 | 1.4355 | 1.4355 | 0.0 | 87.96 Neigh | 0.020648 | 0.020648 | 0.020648 | 0.0 | 1.27 Comm | 0.034858 | 0.034858 | 0.034858 | 0.0 | 2.14 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.05 Other | | 0.1401 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 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 : 286636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286636 -23.036138 -23.036138 -6.73297 -29.769792 24.152307 -14.581425 -23.036138 0 286700 -23.036149 -23.036149 0.055927633 0.16417706 -0.22485061 0.22845645 -23.036149 0 286800 -23.036149 -23.036149 -0.039522245 -0.045633642 -0.026417765 -0.046515329 -23.036149 0 286900 -23.036149 -23.036149 0.030338412 0.049316213 0.019391528 0.022307495 -23.036149 0 286991 -23.036149 -23.036149 1.4302637e-06 -7.8067765e-05 8.2265202e-05 9.3354598e-08 -23.036149 0 Loop time of 1.05742 on 1 procs for 355 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0361384942 -23.0361486587 -23.0361486587 Force two-norm initial, final = 0.0426613 4.53291e-07 Force max component initial, final = 0.0307983 8.50946e-08 Final line search alpha, max atom move = 0.5 4.25473e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88952 | 0.88952 | 0.88952 | 0.0 | 84.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074917 | 0.074917 | 0.074917 | 0.0 | 7.08 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.04 Other | | 0.09251 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286991 -23.031526 -23.031526 21.303253 -31.876489 31.714575 64.071675 -23.031526 0 287000 -23.031629 -23.031629 6.1754893 3.917123 16.393972 -1.784627 -23.031629 0 287100 -23.031672 -23.031672 -0.13609926 -0.20147039 0.0055007951 -0.2123282 -23.031672 0 287200 -23.031673 -23.031673 0.0038464957 -0.036308864 -0.01983652 0.067684871 -23.031673 0 287300 -23.031673 -23.031673 -0.0010767534 0.0046651068 -0.0054238266 -0.0024715404 -23.031673 0 287400 -23.031673 -23.031673 0.0010753804 -0.0014553607 0.0032573971 0.0014241048 -23.031673 0 287500 -23.031673 -23.031673 -3.594174e-06 3.9938208e-07 1.6157631e-06 -1.2797667e-05 -23.031673 0 287600 -23.031673 -23.031673 3.4624542e-08 1.1342378e-07 -5.395418e-08 4.440403e-08 -23.031673 0 287700 -23.031673 -23.031673 -8.0645137e-10 -5.5289559e-09 -3.1947364e-09 6.3043382e-09 -23.031673 0 287781 -23.031673 -23.031673 -3.8470653e-10 2.1275908e-10 -1.1908624e-10 -1.2477924e-09 -23.031673 0 Loop time of 2.42499 on 1 procs for 790 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 = -23.0315257707 -23.031672544 -23.031672544 Force two-norm initial, final = 0.0835141 1.57297e-12 Force max component initial, final = 0.0662827 1.29079e-12 Final line search alpha, max atom move = 1 1.29079e-12 Iterations, force evaluations = 790 1579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9861 | 1.9861 | 1.9861 | 0.0 | 81.90 Neigh | 0.032663 | 0.032663 | 0.032663 | 0.0 | 1.35 Comm | 0.12616 | 0.12616 | 0.12616 | 0.0 | 5.20 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.04 Other | | 0.2788 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 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 : 287781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287781 -23.022803 -23.022803 40.979709 -34.10494 35.652276 121.39179 -23.022803 0 287800 -23.023245 -23.023245 0.15148764 -3.292345 6.2760125 -2.5292046 -23.023245 0 287900 -23.0233 -23.0233 -1.598486 -2.1191875 -0.82854549 -1.8477249 -23.0233 0 288000 -23.0233 -23.0233 -0.15875588 -0.26126893 -0.19371979 -0.021278927 -23.0233 0 288100 -23.0233 -23.0233 -0.013749698 -0.024111546 -0.0014614808 -0.015676069 -23.0233 0 288200 -23.0233 -23.0233 -0.001283137 -0.0010790921 0.0013150066 -0.0040853255 -23.0233 0 288300 -23.0233 -23.0233 0.00012056238 -0.0022577003 0.002430295 0.00018909244 -23.0233 0 288400 -23.0233 -23.0233 -9.3952878e-06 0.00010532475 -0.00012548296 -8.0276543e-06 -23.0233 0 288487 -23.0233 -23.0233 -1.4081861e-08 2.6500876e-08 -4.3893732e-09 -6.4357085e-08 -23.0233 0 Loop time of 2.14511 on 1 procs for 706 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0228030198 -23.0233004299 -23.0233004299 Force two-norm initial, final = 0.141027 9.57052e-09 Force max component initial, final = 0.125597 2.12734e-09 Final line search alpha, max atom move = 0.5 1.06367e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7697 | 1.7697 | 1.7697 | 0.0 | 82.50 Neigh | 0.054752 | 0.054752 | 0.054752 | 0.0 | 2.55 Comm | 0.063991 | 0.063991 | 0.063991 | 0.0 | 2.98 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.04 Other | | 0.2556 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 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 : 288487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288487 -23.014497 -23.014497 42.605479 9.0322627 -2.338356 121.12253 -23.014497 0 288500 -23.014884 -23.014884 3.7444972 -7.0510196 5.812058 12.472453 -23.014884 0 288600 -23.014976 -23.014976 0.57214401 0.10023186 0.72441969 0.89178049 -23.014976 0 288700 -23.014977 -23.014977 -0.0056551739 0.011416409 -0.027729392 -0.00065253892 -23.014977 0 288800 -23.014977 -23.014977 -0.0076459325 -0.033007291 -0.017047999 0.027117493 -23.014977 0 288900 -23.014977 -23.014977 -0.00084113577 -0.0012377158 0.00030597399 -0.0015916655 -23.014977 0 289000 -23.014977 -23.014977 -0.0030110427 -0.0039900421 -0.0028999031 -0.0021431829 -23.014977 0 289100 -23.014977 -23.014977 -9.1139302e-05 -7.3543447e-05 -0.00015250769 -4.7366765e-05 -23.014977 0 289200 -23.014977 -23.014977 -2.8254034e-06 -2.1298272e-05 1.0930846e-05 1.891216e-06 -23.014977 0 289300 -23.014977 -23.014977 -5.8630783e-06 -3.3314281e-06 -2.1672399e-05 7.4145923e-06 -23.014977 0 289397 -23.014977 -23.014977 1.5837713e-07 4.5600662e-08 1.8125103e-07 2.482797e-07 -23.014977 0 Loop time of 2.96989 on 1 procs for 910 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 = -23.0144970956 -23.0149768196 -23.0149768196 Force two-norm initial, final = 0.13141 3.73645e-10 Force max component initial, final = 0.125349 2.56931e-10 Final line search alpha, max atom move = 1 2.56931e-10 Iterations, force evaluations = 910 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5063 | 2.5063 | 2.5063 | 0.0 | 84.39 Neigh | 0.020744 | 0.020744 | 0.020744 | 0.0 | 0.70 Comm | 0.11718 | 0.11718 | 0.11718 | 0.0 | 3.95 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0012367 | 0.0012367 | 0.0012367 | 0.0 | 0.04 Other | | 0.3242 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 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 : 289397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289397 -23.003049 -23.003049 57.099644 -27.773613 30.793911 168.27863 -23.003049 0 289400 -23.003174 -23.003174 65.289099 33.279881 5.5120425 157.07537 -23.003174 0 289500 -23.003936 -23.003936 -0.036263222 -0.43733157 0.064543433 0.26399847 -23.003936 0 289600 -23.003938 -23.003938 0.15409086 -0.58492349 0.26434641 0.78284968 -23.003938 0 289700 -23.003938 -23.003938 -0.033540635 -0.028477955 -0.02340661 -0.048737341 -23.003938 0 289800 -23.003938 -23.003938 -0.019457173 -0.0057546496 -0.030035364 -0.022581505 -23.003938 0 289900 -23.003938 -23.003938 0.012519075 0.0065545408 0.008831009 0.022171676 -23.003938 0 290000 -23.003938 -23.003938 -0.00099256292 -0.0018023244 0.00051787238 -0.0016932367 -23.003938 0 290100 -23.003938 -23.003938 0.00029773623 0.0016202329 0.0003183925 -0.0010454167 -23.003938 0 290103 -23.003938 -23.003938 8.8074226e-06 1.6470912e-06 1.0159641e-05 1.4615536e-05 -23.003938 0 Loop time of 2.22628 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0030490615 -23.0039383646 -23.0039383646 Force two-norm initial, final = 0.186988 6.67341e-07 Force max component initial, final = 0.174195 1.75043e-07 Final line search alpha, max atom move = 0.5 8.75217e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8249 | 1.8249 | 1.8249 | 0.0 | 81.97 Neigh | 0.038224 | 0.038224 | 0.038224 | 0.0 | 1.72 Comm | 0.12211 | 0.12211 | 0.12211 | 0.0 | 5.48 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.025413 | 0.025413 | 0.025413 | 0.0 | 1.14 Other | | 0.2155 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 21 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290103 -22.992141 -22.992141 57.47374 -25.151586 27.890195 169.68261 -22.992141 0 290200 -22.993026 -22.993026 -0.2783943 0.40199246 -0.3717139 -0.86546145 -22.993026 0 290300 -22.993028 -22.993028 0.095173966 0.054122508 0.16072303 0.070676357 -22.993028 0 290400 -22.993028 -22.993028 -0.040182296 0.014499169 -0.085644462 -0.049401596 -22.993028 0 290500 -22.993028 -22.993028 4.6347217e-05 -0.0026060279 0.0043995366 -0.0016544671 -22.993028 0 290600 -22.993028 -22.993028 -0.00045268554 0.0046179036 -0.0090340031 0.0030580429 -22.993028 0 290700 -22.993028 -22.993028 0.00013403441 -6.3551846e-05 0.00071988436 -0.00025422929 -22.993028 0 290800 -22.993028 -22.993028 -0.00046117119 -0.00093802733 -0.00089371903 0.00044823279 -22.993028 0 290809 -22.993028 -22.993028 1.4357305e-06 8.6487876e-06 2.7017311e-05 -3.1358908e-05 -22.993028 0 Loop time of 2.13494 on 1 procs for 706 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9921405832 -22.99302793 -22.99302793 Force two-norm initial, final = 0.187437 5.52089e-07 Force max component initial, final = 0.175709 1.29315e-07 Final line search alpha, max atom move = 0.5 6.46575e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7775 | 1.7775 | 1.7775 | 0.0 | 83.26 Neigh | 0.06889 | 0.06889 | 0.06889 | 0.0 | 3.23 Comm | 0.10221 | 0.10221 | 0.10221 | 0.0 | 4.79 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.04 Other | | 0.1854 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 25 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 : 290809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290809 -22.982409 -22.982409 51.849837 -22.930161 23.866731 154.61294 -22.982409 0 290900 -22.983136 -22.983136 -2.3272407 -2.0038985 1.1238683 -6.1016921 -22.983136 0 291000 -22.983139 -22.983139 1.2481219 0.43868027 2.3129706 0.99271494 -22.983139 0 291100 -22.983141 -22.983141 -0.26990683 -1.0171917 0.55093992 -0.34346866 -22.983141 0 291200 -22.983142 -22.983142 -0.15520906 -0.38060872 -0.42349031 0.33847186 -22.983142 0 291300 -22.983142 -22.983142 -0.043482816 -0.0565411 -0.076666409 0.0027590597 -22.983142 0 291349 -22.983142 -22.983142 0.0014034016 -0.00079353997 0.00076767997 0.0042360649 -22.983142 0 Loop time of 1.62685 on 1 procs for 540 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 = -22.9824089567 -22.9831420091 -22.9831420091 Force two-norm initial, final = 0.170535 6.21003e-06 Force max component initial, final = 0.160162 4.38794e-06 Final line search alpha, max atom move = 1 4.38794e-06 Iterations, force evaluations = 540 1079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.334 | 1.334 | 1.334 | 0.0 | 82.00 Neigh | 0.053036 | 0.053036 | 0.053036 | 0.0 | 3.26 Comm | 0.057625 | 0.057625 | 0.057625 | 0.0 | 3.54 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.04 Other | | 0.1814 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 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 : 291349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291349 -22.974217 -22.974217 44.731408 -17.762782 19.763184 132.19382 -22.974217 0 291400 -22.974726 -22.974726 6.144382 10.839442 5.6857578 1.9079457 -22.974726 0 291500 -22.974747 -22.974747 1.4027221 1.4770483 1.8898961 0.84122176 -22.974747 0 291600 -22.974752 -22.974752 -0.47895766 -2.8480932 -1.4479712 2.8591914 -22.974752 0 291700 -22.974753 -22.974753 0.01102245 0.009992239 0.025206717 -0.0021316069 -22.974753 0 291800 -22.974753 -22.974753 4.3959781e-05 -0.0013798679 -0.0004003977 0.001912145 -22.974753 0 291900 -22.974753 -22.974753 -1.872371e-06 -4.5622258e-06 3.3863382e-06 -4.4412255e-06 -22.974753 0 292000 -22.974753 -22.974753 1.0345147e-07 1.2168584e-07 8.7549221e-08 1.0111935e-07 -22.974753 0 292099 -22.974753 -22.974753 -3.3347591e-09 -5.0028884e-09 6.3126755e-09 -1.1314065e-08 -22.974753 0 Loop time of 2.38382 on 1 procs for 750 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 = -22.9742172063 -22.974752704 -22.974752704 Force two-norm initial, final = 0.145387 1.49888e-11 Force max component initial, final = 0.136984 1.17238e-11 Final line search alpha, max atom move = 1 1.17238e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0683 | 2.0683 | 2.0683 | 0.0 | 86.76 Neigh | 0.062153 | 0.062153 | 0.062153 | 0.0 | 2.61 Comm | 0.08498 | 0.08498 | 0.08498 | 0.0 | 3.56 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.04 Other | | 0.1674 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 23 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292099 -22.967763 -22.967763 34.944094 -14.912716 15.020311 104.72469 -22.967763 0 292100 -22.967781 -22.967781 -23.303214 -30.272412 -22.329015 -17.308215 -22.967781 0 292200 -22.968096 -22.968096 1.5603343 3.0623185 0.22688025 1.3918042 -22.968096 0 292300 -22.9681 -22.9681 0.25781769 -0.5770213 0.71441035 0.636064 -22.9681 0 292400 -22.968101 -22.968101 0.069872537 -0.62031087 0.52860678 0.3013217 -22.968101 0 292500 -22.968101 -22.968101 0.021457165 -0.029223209 0.0093708911 0.084223812 -22.968101 0 292600 -22.968101 -22.968101 -0.0047901674 0.0031907279 0.010249946 -0.027811176 -22.968101 0 292700 -22.968101 -22.968101 0.019885075 0.022082483 0.0048434958 0.032729247 -22.968101 0 292800 -22.968101 -22.968101 -0.0060440979 -0.0092463776 -0.0042936819 -0.004592234 -22.968101 0 292900 -22.968101 -22.968101 7.7590657e-06 2.9839859e-05 0.00014880908 -0.00015537174 -22.968101 0 292937 -22.968101 -22.968101 3.435518e-05 0.00015927594 8.0907357e-05 -0.00013711776 -22.968101 0 Loop time of 2.63535 on 1 procs for 838 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 = -22.9677625065 -22.9681013535 -22.9681013535 Force two-norm initial, final = 0.115175 2.7702e-07 Force max component initial, final = 0.108551 1.65141e-07 Final line search alpha, max atom move = 1 1.65141e-07 Iterations, force evaluations = 838 1675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.24 | 2.24 | 2.24 | 0.0 | 85.00 Neigh | 0.038266 | 0.038266 | 0.038266 | 0.0 | 1.45 Comm | 0.11971 | 0.11971 | 0.11971 | 0.0 | 4.54 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.04 Other | | 0.2361 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 27 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292937 -22.963106 -22.963106 25.1564 -11.45422 10.837836 76.085585 -22.963106 0 293000 -22.963278 -22.963278 1.692589 -0.73414153 4.5607287 1.2511799 -22.963278 0 293100 -22.963285 -22.963285 -0.12735658 0.40459805 -0.7739521 -0.012715683 -22.963285 0 293200 -22.963286 -22.963286 -0.10812642 -0.95710979 -0.077001232 0.70973178 -22.963286 0 293300 -22.963286 -22.963286 -0.17080868 -0.21463634 -0.12394768 -0.17384201 -22.963286 0 293400 -22.963286 -22.963286 -0.00024315044 0.002469348 -0.004352331 0.0011535316 -22.963286 0 293490 -22.963286 -22.963286 -1.3732113e-06 -8.6870819e-06 -6.5430279e-06 1.1110476e-05 -22.963286 0 Loop time of 2.20853 on 1 procs for 553 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 = -22.9631064893 -22.9632859421 -22.9632859421 Force two-norm initial, final = 0.083696 4.358e-08 Force max component initial, final = 0.0788843 1.15191e-08 Final line search alpha, max atom move = 1 1.15191e-08 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9104 | 1.9104 | 1.9104 | 0.0 | 86.50 Neigh | 0.025414 | 0.025414 | 0.025414 | 0.0 | 1.15 Comm | 0.13615 | 0.13615 | 0.13615 | 0.0 | 6.16 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.04 Other | | 0.1356 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293490 -22.960289 -22.960289 15.0404 -6.2598268 6.0799962 45.301029 -22.960289 0 293500 -22.960342 -22.960342 9.4990443 14.007463 6.7870628 7.7026065 -22.960342 0 293600 -22.960354 -22.960354 0.52448364 1.5625325 -0.79249895 0.80341733 -22.960354 0 293700 -22.960355 -22.960355 -0.033479383 0.33472035 -0.018437491 -0.41672101 -22.960355 0 293800 -22.960355 -22.960355 -0.1185969 -0.046123876 0.022501192 -0.33216802 -22.960355 0 293900 -22.960355 -22.960355 0.0075030505 0.0076842808 0.0091299527 0.0056949181 -22.960355 0 294000 -22.960355 -22.960355 -0.00015441098 0.00057882498 0.00029053815 -0.0013325961 -22.960355 0 294100 -22.960355 -22.960355 -7.5661453e-07 -9.9445753e-07 -9.4614807e-07 -3.2923799e-07 -22.960355 0 294127 -22.960355 -22.960355 7.4702077e-09 -6.1257804e-09 -9.8336362e-09 3.837004e-08 -22.960355 0 Loop time of 2.31981 on 1 procs for 637 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 = -22.9602891102 -22.9603552072 -22.9603552072 Force two-norm initial, final = 0.0497633 7.79185e-11 Force max component initial, final = 0.0469756 3.97883e-11 Final line search alpha, max atom move = 1 3.97883e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9957 | 1.9957 | 1.9957 | 0.0 | 86.03 Neigh | 0.013 | 0.013 | 0.013 | 0.0 | 0.56 Comm | 0.070089 | 0.070089 | 0.070089 | 0.0 | 3.02 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.04 Other | | 0.2399 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59640 ave 59640 max 59640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59640 Ave neighs/atom = 514.138 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 : 294127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294127 -22.959307 -22.959307 4.8590182 -2.870689 2.0831891 15.364555 -22.959307 0 294200 -22.959316 -22.959316 -0.2038966 -0.47484928 -0.85956736 0.72272685 -22.959316 0 294300 -22.959316 -22.959316 0.0025008027 -0.0098508051 -0.022712035 0.040065248 -22.959316 0 294400 -22.959316 -22.959316 0.012256464 0.02134678 0.02257638 -0.0071537673 -22.959316 0 294500 -22.959316 -22.959316 -0.0016441428 -0.0015561129 -0.00053646421 -0.0028398513 -22.959316 0 294600 -22.959316 -22.959316 -2.886584e-06 9.0276169e-06 1.1801608e-05 -2.9488977e-05 -22.959316 0 294630 -22.959316 -22.959316 1.4076772e-05 1.3172232e-05 1.3506218e-05 1.5551865e-05 -22.959316 0 Loop time of 1.79127 on 1 procs for 503 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 = -22.9593074341 -22.9593157251 -22.9593157251 Force two-norm initial, final = 0.0170523 2.55222e-08 Force max component initial, final = 0.0159342 1.61284e-08 Final line search alpha, max atom move = 1 1.61284e-08 Iterations, force evaluations = 503 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5142 | 1.5142 | 1.5142 | 0.0 | 84.53 Neigh | 0.0071311 | 0.0071311 | 0.0071311 | 0.0 | 0.40 Comm | 0.064627 | 0.064627 | 0.064627 | 0.0 | 3.61 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.04 Other | | 0.2044 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294630 -22.960159 -22.960159 -4.2070672 1.6955736 -1.7958804 -12.520895 -22.960159 0 294700 -22.960164 -22.960164 -0.32220744 -0.35617574 -0.47884033 -0.13160625 -22.960164 0 294800 -22.960164 -22.960164 -0.0079870603 -0.023294983 0.0048795538 -0.0055457514 -22.960164 0 294900 -22.960164 -22.960164 -0.0026996938 -0.0053904058 -0.00028086636 -0.0024278093 -22.960164 0 294985 -22.960164 -22.960164 -2.1562695e-07 1.0922358e-05 -7.2469851e-06 -4.3222534e-06 -22.960164 0 Loop time of 1.30725 on 1 procs for 355 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9601588048 -22.9601639972 -22.9601639972 Force two-norm initial, final = 0.0137496 6.19283e-08 Force max component initial, final = 0.0129856 1.23496e-08 Final line search alpha, max atom move = 0.5 6.17482e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1234 | 1.1234 | 1.1234 | 0.0 | 85.93 Neigh | 0.0028579 | 0.0028579 | 0.0028579 | 0.0 | 0.22 Comm | 0.039171 | 0.039171 | 0.039171 | 0.0 | 3.00 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.04 Other | | 0.1412 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294985 -22.962842 -22.962842 -13.177355 6.5398664 -5.5463439 -40.525589 -22.962842 0 295000 -22.96289 -22.96289 -7.9534116 -20.326242 -3.923221 0.38922869 -22.96289 0 295100 -22.962897 -22.962897 -0.0049240633 -0.13617462 0.13584979 -0.014447356 -22.962897 0 295200 -22.962897 -22.962897 -0.166773 -0.0018194481 -0.37836113 -0.12013841 -22.962897 0 295300 -22.962897 -22.962897 -0.020337238 -0.025498245 0.011853237 -0.047366707 -22.962897 0 295400 -22.962897 -22.962897 -0.00024433029 0.0026160337 0.00012605151 -0.0034750761 -22.962897 0 295403 -22.962897 -22.962897 -7.7953359e-05 -8.699466e-05 -8.5978333e-05 -6.0887083e-05 -22.962897 0 Loop time of 1.49932 on 1 procs for 418 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9628424802 -22.9628972128 -22.9628972128 Force two-norm initial, final = 0.0446279 5.87758e-07 Force max component initial, final = 0.0420284 1.27146e-07 Final line search alpha, max atom move = 0.5 6.35728e-08 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2822 | 1.2822 | 1.2822 | 0.0 | 85.52 Neigh | 0.019605 | 0.019605 | 0.019605 | 0.0 | 1.31 Comm | 0.058926 | 0.058926 | 0.058926 | 0.0 | 3.93 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.04 Other | | 0.1378 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 295403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295403 -22.967351 -22.967351 -22.329197 9.9311128 -9.3088649 -67.609838 -22.967351 0 295500 -22.967503 -22.967503 1.2074317 0.61872556 0.41937483 2.5841948 -22.967503 0 295600 -22.967505 -22.967505 0.20057677 -0.36664994 0.20344938 0.76493087 -22.967505 0 295700 -22.967506 -22.967506 -0.21211586 -0.20317428 -0.017164564 -0.41600873 -22.967506 0 295800 -22.967506 -22.967506 -0.012937161 -0.055141619 0.030074432 -0.013744296 -22.967506 0 295900 -22.967506 -22.967506 -0.00076951183 -0.0042260139 0.0016389844 0.00027849408 -22.967506 0 296000 -22.967506 -22.967506 9.5190077e-05 0.00013683691 -2.4378778e-05 0.0001731121 -22.967506 0 296100 -22.967506 -22.967506 9.646491e-05 8.4444278e-06 0.00023436763 4.6582675e-05 -22.967506 0 296109 -22.967506 -22.967506 3.456939e-08 2.5016888e-06 -2.6882066e-06 2.902259e-07 -22.967506 0 Loop time of 2.44627 on 1 procs for 706 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.967351102 -22.9675059112 -22.9675059112 Force two-norm initial, final = 0.0743048 2.30062e-08 Force max component initial, final = 0.0701101 4.89969e-09 Final line search alpha, max atom move = 0.5 2.44985e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0262 | 2.0262 | 2.0262 | 0.0 | 82.83 Neigh | 0.029456 | 0.029456 | 0.029456 | 0.0 | 1.20 Comm | 0.099634 | 0.099634 | 0.099634 | 0.0 | 4.07 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.04 Other | | 0.2898 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 296109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296109 -22.97366 -22.97366 -30.803989 12.543871 -12.634494 -92.321345 -22.97366 0 296200 -22.973955 -22.973955 0.6387021 0.76447041 0.57498478 0.57665111 -22.973955 0 296300 -22.973957 -22.973957 -0.15563098 -0.16820731 -0.17636737 -0.12231827 -22.973957 0 296400 -22.973957 -22.973957 0.0062466399 0.0027621175 0.019404407 -0.0034266044 -22.973957 0 296500 -22.973957 -22.973957 -0.00043520525 0.00023397148 -0.00062561604 -0.00091397119 -22.973957 0 296600 -22.973957 -22.973957 -0.0011284443 -0.00053247497 -0.00078525314 -0.0020676048 -22.973957 0 296700 -22.973957 -22.973957 -8.1941875e-05 -5.4247321e-05 6.44423e-05 -0.0002560206 -22.973957 0 296800 -22.973957 -22.973957 -4.0262275e-06 -5.1323774e-06 -2.5636235e-06 -4.3826816e-06 -22.973957 0 296815 -22.973957 -22.973957 -9.3365578e-09 3.3152486e-08 -7.3968369e-08 1.2806209e-08 -22.973957 0 Loop time of 2.59558 on 1 procs for 706 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9736598755 -22.9739573404 -22.9739573404 Force two-norm initial, final = 0.101375 5.60081e-09 Force max component initial, final = 0.0957197 1.27952e-09 Final line search alpha, max atom move = 0.5 6.39758e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0989 | 2.0989 | 2.0989 | 0.0 | 80.86 Neigh | 0.066247 | 0.066247 | 0.066247 | 0.0 | 2.55 Comm | 0.081447 | 0.081447 | 0.081447 | 0.0 | 3.14 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.04 Other | | 0.3477 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 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 : 296815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296815 -22.981696 -22.981696 -38.154014 16.125302 -15.761101 -114.82624 -22.981696 0 296900 -22.982165 -22.982165 -1.7215697 0.011743304 -4.4577932 -0.71865914 -22.982165 0 297000 -22.982166 -22.982166 -0.041329522 -0.12983179 -0.14314505 0.14898828 -22.982166 0 297100 -22.982166 -22.982166 0.0027436948 0.0027167594 0.00055638591 0.0049579391 -22.982166 0 297170 -22.982166 -22.982166 -6.0361836e-07 -3.938099e-05 1.031795e-05 2.7252185e-05 -22.982166 0 Loop time of 1.36509 on 1 procs for 355 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9816960892 -22.9821659185 -22.9821659185 Force two-norm initial, final = 0.126193 6.51537e-07 Force max component initial, final = 0.119026 1.12058e-07 Final line search alpha, max atom move = 0.5 5.60292e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0895 | 1.0895 | 1.0895 | 0.0 | 79.81 Neigh | 0.088423 | 0.088423 | 0.088423 | 0.0 | 6.48 Comm | 0.046157 | 0.046157 | 0.046157 | 0.0 | 3.38 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.04 Other | | 0.1404 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 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 : 297170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297170 -22.991262 -22.991262 -44.905523 19.459417 -20.125441 -134.05054 -22.991262 0 297200 -22.991868 -22.991868 -2.1338389 -1.6280227 8.5899849 -13.363479 -22.991868 0 297300 -22.991911 -22.991911 0.18154229 0.18306772 0.1282329 0.23332625 -22.991911 0 297400 -22.991912 -22.991912 0.049735755 0.064288378 0.031263275 0.053655613 -22.991912 0 297500 -22.991912 -22.991912 0.003877617 0.021211574 -0.030203801 0.020625078 -22.991912 0 297525 -22.991912 -22.991912 3.9343234e-06 2.6118816e-06 4.1811568e-05 -3.262048e-05 -22.991912 0 Loop time of 1.35171 on 1 procs for 355 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9912615363 -22.9919116141 -22.9919116141 Force two-norm initial, final = 0.147641 9.52465e-07 Force max component initial, final = 0.138914 2.29442e-07 Final line search alpha, max atom move = 0.5 1.14721e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1382 | 1.1382 | 1.1382 | 0.0 | 84.20 Neigh | 0.038206 | 0.038206 | 0.038206 | 0.0 | 2.83 Comm | 0.066964 | 0.066964 | 0.066964 | 0.0 | 4.95 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.04 Other | | 0.1077 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 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 : 297525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297525 -23.001962 -23.001962 -50.373158 21.08847 -23.706779 -148.50117 -23.001962 0 297600 -23.002743 -23.002743 -1.8422138 -9.0201525 -2.3296729 5.823184 -23.002743 0 297700 -23.002756 -23.002756 -0.48845036 -0.64940289 -0.68257553 -0.13337266 -23.002756 0 297800 -23.002756 -23.002756 0.031460675 0.035502004 -0.018868818 0.077748838 -23.002756 0 297900 -23.002756 -23.002756 -0.0033992621 -0.0069880853 -0.0046821315 0.0014724305 -23.002756 0 298000 -23.002756 -23.002756 -4.5366428e-05 -0.00010561131 -5.2394986e-05 2.1907014e-05 -23.002756 0 298006 -23.002756 -23.002756 -0.00029708658 -0.00026118234 -0.00027189598 -0.00035818142 -23.002756 0 Loop time of 2.08473 on 1 procs for 481 steps with 116 atoms 42.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0019616478 -23.0027561392 -23.0027561392 Force two-norm initial, final = 0.163569 7.2827e-07 Force max component initial, final = 0.153838 3.71072e-07 Final line search alpha, max atom move = 1 3.71072e-07 Iterations, force evaluations = 481 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5998 | 1.5998 | 1.5998 | 0.0 | 76.74 Neigh | 0.11172 | 0.11172 | 0.11172 | 0.0 | 5.36 Comm | 0.10756 | 0.10756 | 0.10756 | 0.0 | 5.16 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.011803 | 0.011803 | 0.011803 | 0.0 | 0.57 Other | | 0.2537 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 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 : 298006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298006 -23.013055 -23.013055 -49.901012 23.628337 -26.056689 -147.27468 -23.013055 0 298100 -23.013866 -23.013866 -1.9691196 3.814515 -2.8599888 -6.8618851 -23.013866 0 298200 -23.013869 -23.013869 0.5799334 1.2303956 0.36044565 0.14895897 -23.013869 0 298300 -23.013869 -23.013869 0.2805946 0.64023638 0.19935434 0.0021930623 -23.013869 0 298400 -23.013869 -23.013869 -0.023723352 -0.036551612 0.0011693888 -0.035787833 -23.013869 0 298500 -23.013869 -23.013869 -0.00081192201 0.0012653612 -3.1695528e-05 -0.0036694317 -23.013869 0 298600 -23.013869 -23.013869 -0.00044230643 -0.0002729102 -0.0010059286 -4.8080498e-05 -23.013869 0 298700 -23.013869 -23.013869 8.7776861e-05 6.2816446e-05 0.000134649 6.5865139e-05 -23.013869 0 298736 -23.013869 -23.013869 2.5328999e-06 2.4983832e-06 2.6036561e-06 2.4966605e-06 -23.013869 0 Loop time of 2.4585 on 1 procs for 730 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0130549414 -23.0138691657 -23.0138691657 Force two-norm initial, final = 0.163298 2.14381e-08 Force max component initial, final = 0.152513 4.24636e-09 Final line search alpha, max atom move = 0.5 2.12318e-09 Iterations, force evaluations = 730 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1081 | 2.1081 | 2.1081 | 0.0 | 85.75 Neigh | 0.071921 | 0.071921 | 0.071921 | 0.0 | 2.93 Comm | 0.072429 | 0.072429 | 0.072429 | 0.0 | 2.95 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.04 Other | | 0.205 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 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 : 298736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298736 -23.02322 -23.02322 -44.756345 24.83785 -27.161341 -131.94554 -23.02322 0 298800 -23.023868 -23.023868 -1.4687885 2.0641005 -3.5859399 -2.8845263 -23.023868 0 298900 -23.023883 -23.023883 0.31009549 1.1133206 -0.70563144 0.52259731 -23.023883 0 299000 -23.023884 -23.023884 -0.40038062 -0.54616372 0.38229503 -1.0372732 -23.023884 0 299100 -23.023885 -23.023885 -0.16492038 -0.032785392 -0.3853074 -0.076668331 -23.023885 0 299200 -23.023885 -23.023885 0.0028379634 0.00024442507 0.0028804852 0.00538898 -23.023885 0 299267 -23.023885 -23.023885 0.00023111771 0.00030539969 0.00016417647 0.00022377698 -23.023885 0 Loop time of 1.76003 on 1 procs for 531 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 = -23.0232197058 -23.0238847024 -23.0238847024 Force two-norm initial, final = 0.147691 4.5363e-07 Force max component initial, final = 0.136591 3.16001e-07 Final line search alpha, max atom move = 1 3.16001e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4949 | 1.4949 | 1.4949 | 0.0 | 84.94 Neigh | 0.047152 | 0.047152 | 0.047152 | 0.0 | 2.68 Comm | 0.044545 | 0.044545 | 0.044545 | 0.0 | 2.53 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.04 Other | | 0.1726 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 299267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299267 -23.030605 -23.030605 -32.234269 24.553188 -26.724834 -94.53116 -23.030605 0 299300 -23.03092 -23.03092 6.2471062 23.043531 -0.99675563 -3.3054573 -23.03092 0 299400 -23.03094 -23.03094 0.8316178 1.2540675 3.7597098 -2.5189239 -23.03094 0 299500 -23.030942 -23.030942 0.099621067 -0.043744752 -0.25678326 0.59939121 -23.030942 0 299600 -23.030943 -23.030943 0.10580587 0.28838382 0.20778532 -0.17875153 -23.030943 0 299700 -23.030943 -23.030943 0.0062643988 0.0084764785 -0.0016206833 0.011937401 -23.030943 0 299800 -23.030943 -23.030943 0.0014201945 0.0033178524 0.0020317509 -0.0010890198 -23.030943 0 299900 -23.030943 -23.030943 -3.4499823e-06 -1.0124815e-06 -1.8280552e-05 8.9430863e-06 -23.030943 0 300000 -23.030943 -23.030943 -8.4915328e-07 -9.3759994e-07 -1.800077e-07 -1.4298522e-06 -23.030943 0 300091 -23.030943 -23.030943 -1.5672379e-08 1.4524105e-08 8.4884758e-10 -6.2390089e-08 -23.030943 0 Loop time of 2.73051 on 1 procs for 824 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 = -23.0306051037 -23.0309426214 -23.0309426214 Force two-norm initial, final = 0.108923 7.11294e-11 Force max component initial, final = 0.0978293 6.45705e-11 Final line search alpha, max atom move = 1 6.45705e-11 Iterations, force evaluations = 824 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2959 | 2.2959 | 2.2959 | 0.0 | 84.08 Neigh | 0.049633 | 0.049633 | 0.049633 | 0.0 | 1.82 Comm | 0.084363 | 0.084363 | 0.084363 | 0.0 | 3.09 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.04 Other | | 0.2993 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 300091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300091 -23.033055 -23.033055 -9.9436239 23.212167 -22.546017 -30.497022 -23.033055 0 300100 -23.033081 -23.033081 4.2457692 6.1740235 7.4156803 -0.85239625 -23.033081 0 300200 -23.033091 -23.033091 -0.28238913 -0.53648372 0.11482614 -0.4255098 -23.033091 0 300300 -23.033091 -23.033091 0.010078323 -0.077371046 0.032881513 0.074724504 -23.033091 0 300400 -23.033091 -23.033091 0.024223089 0.033120875 0.0086913741 0.030857018 -23.033091 0 300500 -23.033091 -23.033091 -0.0031374063 -0.0032261467 -0.0025928645 -0.0035932076 -23.033091 0 300600 -23.033091 -23.033091 -0.00097687746 -0.0016716445 -0.00090662292 -0.00035236491 -23.033091 0 300700 -23.033091 -23.033091 0.00013929778 -0.0015145401 0.00036595354 0.0015664799 -23.033091 0 300800 -23.033091 -23.033091 2.1544787e-05 -5.0264408e-05 0.00015596501 -4.1066239e-05 -23.033091 0 300900 -23.033091 -23.033091 -4.8183651e-06 -6.8387133e-06 1.9610857e-05 -2.7227239e-05 -23.033091 0 300981 -23.033091 -23.033091 1.8245758e-08 -1.0258588e-07 -5.2588904e-07 6.8321219e-07 -23.033091 0 Loop time of 2.88816 on 1 procs for 890 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 = -23.033054661 -23.0330913793 -23.0330913793 Force two-norm initial, final = 0.04701 9.2765e-10 Force max component initial, final = 0.0315544 7.06917e-10 Final line search alpha, max atom move = 1 7.06917e-10 Iterations, force evaluations = 890 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5032 | 2.5032 | 2.5032 | 0.0 | 86.67 Neigh | 0.0049548 | 0.0049548 | 0.0049548 | 0.0 | 0.17 Comm | 0.12647 | 0.12647 | 0.12647 | 0.0 | 4.38 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.0011232 | 0.0011232 | 0.0011232 | 0.0 | 0.04 Other | | 0.2522 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 300981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300981 -23.029144 -23.029144 19.271415 20.064078 -15.550598 53.300765 -23.029144 0 301000 -23.029228 -23.029228 -15.415192 -17.210932 -15.744064 -13.29058 -23.029228 0 301100 -23.029241 -23.029241 0.18531703 0.4309566 -0.0058382175 0.13083272 -23.029241 0 301200 -23.029241 -23.029241 -0.10482769 -0.12159623 0.026698995 -0.21958583 -23.029241 0 301300 -23.029241 -23.029241 -0.018248221 0.029718253 -0.12327003 0.038807113 -23.029241 0 301400 -23.029241 -23.029241 -0.00020120414 2.3449344e-05 0.00019034801 -0.00081740977 -23.029241 0 301500 -23.029241 -23.029241 -7.8236597e-05 -6.0689943e-05 -0.00010471395 -6.9305903e-05 -23.029241 0 301518 -23.029241 -23.029241 -8.3895725e-07 -2.8733062e-06 1.7320141e-06 -1.3755797e-06 -23.029241 0 Loop time of 1.80349 on 1 procs for 537 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0291438445 -23.0292411595 -23.0292411595 Force two-norm initial, final = 0.063331 1.16045e-08 Force max component initial, final = 0.0551454 2.97297e-09 Final line search alpha, max atom move = 0.5 1.48648e-09 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5126 | 1.5126 | 1.5126 | 0.0 | 83.87 Neigh | 0.02729 | 0.02729 | 0.02729 | 0.0 | 1.51 Comm | 0.092003 | 0.092003 | 0.092003 | 0.0 | 5.10 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.04 Other | | 0.1708 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301518 -23.019253 -23.019253 47.650718 13.333369 -6.7907584 136.40954 -23.019253 0 301600 -23.01986 -23.01986 -0.92671582 1.5139253 -2.0297385 -2.2643343 -23.01986 0 301700 -23.019863 -23.019863 -0.3844594 -0.66985624 -0.26038811 -0.22313385 -23.019863 0 301800 -23.019863 -23.019863 -0.19882529 0.22503463 -0.20784917 -0.61366133 -23.019863 0 301900 -23.019863 -23.019863 0.00094246008 -0.006677622 0.020365266 -0.010860264 -23.019863 0 302000 -23.019863 -23.019863 -0.00018001893 0.00027322783 -0.00019573193 -0.00061755267 -23.019863 0 302100 -23.019863 -23.019863 -1.0806989e-05 -6.0552541e-06 -2.6939071e-05 5.7335966e-07 -23.019863 0 302200 -23.019863 -23.019863 -4.465885e-06 2.5202024e-06 -1.0072616e-05 -5.8452414e-06 -23.019863 0 302224 -23.019863 -23.019863 8.7780583e-09 2.0031673e-07 4.0422976e-07 -5.7821232e-07 -23.019863 0 Loop time of 2.35755 on 1 procs for 706 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0192531413 -23.019863124 -23.019863124 Force two-norm initial, final = 0.148434 5.26696e-09 Force max component initial, final = 0.141147 1.51569e-09 Final line search alpha, max atom move = 0.5 7.57845e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9369 | 1.9369 | 1.9369 | 0.0 | 82.16 Neigh | 0.059044 | 0.059044 | 0.059044 | 0.0 | 2.50 Comm | 0.091941 | 0.091941 | 0.091941 | 0.0 | 3.90 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.04 Other | | 0.2686 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 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 : 302224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302224 -23.005445 -23.005445 69.804584 6.2520933 0.86190325 202.29976 -23.005445 0 302300 -23.006698 -23.006698 0.42408018 0.73531759 -1.6192696 2.1561925 -23.006698 0 302400 -23.006709 -23.006709 -0.037367703 -0.079469069 0.022129874 -0.054763913 -23.006709 0 302500 -23.006709 -23.006709 0.0053450709 0.00058933164 0.0098715317 0.0055743493 -23.006709 0 302600 -23.006709 -23.006709 -8.9591653e-05 -0.00034924643 6.3404686e-05 1.7066791e-05 -23.006709 0 302700 -23.006709 -23.006709 -0.00010325271 -3.3708776e-05 -0.00030256786 2.6518499e-05 -23.006709 0 302800 -23.006709 -23.006709 -1.356548e-05 8.3790951e-06 -3.8949761e-05 -1.0125773e-05 -23.006709 0 302843 -23.006709 -23.006709 1.0679228e-05 -8.9285719e-06 2.1628507e-05 1.9337747e-05 -23.006709 0 Loop time of 2.1146 on 1 procs for 619 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 = -23.0054452846 -23.00670893 -23.00670893 Force two-norm initial, final = 0.218802 3.20666e-08 Force max component initial, final = 0.209383 2.23945e-08 Final line search alpha, max atom move = 1 2.23945e-08 Iterations, force evaluations = 619 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7043 | 1.7043 | 1.7043 | 0.0 | 80.60 Neigh | 0.089778 | 0.089778 | 0.089778 | 0.0 | 4.25 Comm | 0.050624 | 0.050624 | 0.050624 | 0.0 | 2.39 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.04 Other | | 0.269 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 302843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302843 -22.990186 -22.990186 78.70276 -3.8422278 5.2565773 234.69393 -22.990186 0 302900 -22.991805 -22.991805 -4.7548698 -1.2012456 -2.836309 -10.227055 -22.991805 0 303000 -22.991846 -22.991846 -0.12800874 -0.14699242 -0.097366497 -0.1396673 -22.991846 0 303100 -22.991847 -22.991847 -0.0016777725 -0.0049941683 0.0024055283 -0.0024446774 -22.991847 0 303200 -22.991847 -22.991847 -0.00069578653 -0.00067077533 -0.00070138597 -0.00071519829 -22.991847 0 303300 -22.991847 -22.991847 4.6447826e-05 -6.5840484e-05 -0.00013538305 0.00034056702 -22.991847 0 303400 -22.991847 -22.991847 -9.0722143e-05 -0.00017225021 -4.4599286e-05 -5.5316931e-05 -22.991847 0 303500 -22.991847 -22.991847 2.7137993e-05 -2.5455271e-05 0.00015508341 -4.8214159e-05 -22.991847 0 303549 -22.991847 -22.991847 -9.7629575e-08 7.1093787e-06 -6.7876287e-06 -6.1463871e-07 -22.991847 0 Loop time of 2.41332 on 1 procs for 706 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9901862182 -22.9918467577 -22.9918467577 Force two-norm initial, final = 0.253887 3.65993e-08 Force max component initial, final = 0.243013 7.76339e-09 Final line search alpha, max atom move = 0.5 3.88169e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9698 | 1.9698 | 1.9698 | 0.0 | 81.62 Neigh | 0.063097 | 0.063097 | 0.063097 | 0.0 | 2.61 Comm | 0.056767 | 0.056767 | 0.056767 | 0.0 | 2.35 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.04 Other | | 0.3225 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 43 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 : 303549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303549 -22.975168 -22.975168 81.210408 -8.1739502 7.7896557 244.01552 -22.975168 0 303600 -22.976863 -22.976863 -1.8707644 -3.4613769 -4.4947804 2.343864 -22.976863 0 303700 -22.976906 -22.976906 0.17142514 0.077815224 0.14696691 0.28949327 -22.976906 0 303800 -22.976906 -22.976906 0.045007113 -0.14230658 0.23400352 0.043324396 -22.976906 0 303900 -22.976906 -22.976906 0.045571562 0.057146875 0.049895471 0.029672338 -22.976906 0 304000 -22.976906 -22.976906 0.068585853 0.11978682 0.016278382 0.069692352 -22.976906 0 304100 -22.976906 -22.976906 0.0063244709 0.0046523795 0.0068427243 0.0074783088 -22.976906 0 304200 -22.976906 -22.976906 0.0019058483 0.0018176113 0.0030855877 0.00081434588 -22.976906 0 304284 -22.976906 -22.976906 3.9764096e-07 2.2871786e-06 -4.634871e-06 3.5406153e-06 -22.976906 0 Loop time of 2.31569 on 1 procs for 735 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9751675687 -22.9769060224 -22.9769060224 Force two-norm initial, final = 0.263886 2.55084e-07 Force max component initial, final = 0.252785 5.54098e-08 Final line search alpha, max atom move = 0.5 2.77049e-08 Iterations, force evaluations = 735 1469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8443 | 1.8443 | 1.8443 | 0.0 | 79.64 Neigh | 0.07533 | 0.07533 | 0.07533 | 0.0 | 3.25 Comm | 0.10769 | 0.10769 | 0.10769 | 0.0 | 4.65 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.04 Other | | 0.2872 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 37 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 : 304284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304284 -22.961343 -22.961343 76.64948 -12.036636 8.5813729 233.4037 -22.961343 0 304300 -22.962705 -22.962705 23.982002 52.262289 19.204482 0.47923438 -22.962705 0 304400 -22.962912 -22.962912 -0.093384085 0.30723408 -0.45240441 -0.13498193 -22.962912 0 304500 -22.962914 -22.962914 -0.24342622 -0.4151283 -0.088694615 -0.22645573 -22.962914 0 304600 -22.962914 -22.962914 0.044610854 0.0044387022 0.17394666 -0.044552798 -22.962914 0 304700 -22.962914 -22.962914 -0.040895572 0.13546065 -0.059270439 -0.19887693 -22.962914 0 304800 -22.962914 -22.962914 0.012126164 0.0061910915 0.0042437105 0.02594369 -22.962914 0 304900 -22.962914 -22.962914 -0.0003371419 -0.00079265966 -0.0027582482 0.0025394822 -22.962914 0 305000 -22.962914 -22.962914 0.00029725686 -0.00013069343 0.00049241495 0.00053004905 -22.962914 0 305100 -22.962914 -22.962914 -3.2704629e-05 4.9108399e-05 -0.00013479597 -1.2426315e-05 -22.962914 0 305200 -22.962914 -22.962914 0.0001938026 0.00013720518 0.00015318978 0.00029101284 -22.962914 0 305300 -22.962914 -22.962914 -1.4067576e-06 -4.0346264e-06 5.6959387e-06 -5.8815852e-06 -22.962914 0 305400 -22.962914 -22.962914 -3.0151757e-06 -6.2206031e-07 -3.1343529e-06 -5.2891139e-06 -22.962914 0 305500 -22.962914 -22.962914 -5.1843903e-07 -1.8105694e-06 -6.2991712e-07 8.8516944e-07 -22.962914 0 305600 -22.962914 -22.962914 1.9712048e-06 1.4913362e-06 1.6225721e-06 2.7997061e-06 -22.962914 0 305700 -22.962914 -22.962914 1.941061e-07 4.8203718e-07 -1.1120847e-07 2.1148958e-07 -22.962914 0 305800 -22.962914 -22.962914 5.7182736e-10 -1.0883368e-09 2.2551017e-09 5.4871718e-10 -22.962914 0 305801 -22.962914 -22.962914 -1.0107682e-09 -6.2318781e-11 -2.4313843e-09 -5.3860141e-10 -22.962914 0 Loop time of 3.85273 on 1 procs for 1517 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 = -22.9613431398 -22.9629138383 -22.9629138383 Force two-norm initial, final = 0.252469 3.59057e-12 Force max component initial, final = 0.241914 2.52114e-12 Final line search alpha, max atom move = 1 2.52114e-12 Iterations, force evaluations = 1517 3032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1963 | 3.1963 | 3.1963 | 0.0 | 82.96 Neigh | 0.056448 | 0.056448 | 0.056448 | 0.0 | 1.47 Comm | 0.13404 | 0.13404 | 0.13404 | 0.0 | 3.48 Output | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.01 Modify | 0.0020676 | 0.0020676 | 0.0020676 | 0.0 | 0.05 Other | | 0.4634 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59630 ave 59630 max 59630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59630 Ave neighs/atom = 514.052 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 : 305801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305801 -22.949174 -22.949174 68.727645 -14.063053 7.7997513 212.44624 -22.949174 0 305900 -22.95046 -22.95046 2.9915561 7.7238933 0.33377788 0.91699706 -22.95046 0 306000 -22.950463 -22.950463 -0.91128668 -1.0580225 -1.4565511 -0.21928651 -22.950463 0 306100 -22.950463 -22.950463 -0.15835486 0.18395523 -0.06037788 -0.59864192 -22.950463 0 306200 -22.950463 -22.950463 -3.8272301e-05 2.9239574e-05 0.0005764133 -0.00072046978 -22.950463 0 306300 -22.950463 -22.950463 -5.987215e-06 3.0920919e-05 -8.7815248e-05 3.8932683e-05 -22.950463 0 306400 -22.950463 -22.950463 7.6184573e-07 4.2049922e-08 1.9002379e-06 3.4324932e-07 -22.950463 0 306500 -22.950463 -22.950463 -1.6695132e-08 -1.9949343e-08 -5.2642087e-08 2.2506033e-08 -22.950463 0 306562 -22.950463 -22.950463 -2.98428e-10 -4.0605758e-10 -2.0685002e-10 -2.823764e-10 -22.950463 0 Loop time of 1.72 on 1 procs for 761 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 = -22.9491742834 -22.9504631453 -22.9504631453 Force two-norm initial, final = 0.22977 9.76939e-13 Force max component initial, final = 0.220302 4.21302e-13 Final line search alpha, max atom move = 1 4.21302e-13 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4062 | 1.4062 | 1.4062 | 0.0 | 81.76 Neigh | 0.073603 | 0.073603 | 0.073603 | 0.0 | 4.28 Comm | 0.058358 | 0.058358 | 0.058358 | 0.0 | 3.39 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0011647 | 0.0011647 | 0.0011647 | 0.0 | 0.07 Other | | 0.1804 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59609 ave 59609 max 59609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59609 Ave neighs/atom = 513.871 Neighbor list builds = 49 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 : 306562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306562 -22.938836 -22.938836 58.775982 -13.786463 7.0869533 183.02746 -22.938836 0 306600 -22.93976 -22.93976 12.394493 9.6110335 8.9090732 18.663373 -22.93976 0 306700 -22.939803 -22.939803 -0.14444649 0.33972938 -0.26845741 -0.50461145 -22.939803 0 306800 -22.939803 -22.939803 0.16401455 -0.12211766 0.064260543 0.54990076 -22.939803 0 306900 -22.939803 -22.939803 -0.44581664 -0.14869544 -0.59447327 -0.59428119 -22.939803 0 307000 -22.939803 -22.939803 0.0067422562 0.0010956089 0.014872059 0.0042591007 -22.939803 0 307100 -22.939803 -22.939803 5.446903e-06 2.2114162e-06 -6.8482159e-07 1.4814114e-05 -22.939803 0 307200 -22.939803 -22.939803 -4.6122907e-08 -1.8649921e-08 -5.5232192e-08 -6.4486608e-08 -22.939803 0 307278 -22.939803 -22.939803 -2.838457e-09 -4.5213351e-10 -5.8563794e-09 -2.206858e-09 -22.939803 0 Loop time of 2.00833 on 1 procs for 716 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 = -22.9388360114 -22.939803045 -22.939803045 Force two-norm initial, final = 0.198079 6.6079e-12 Force max component initial, final = 0.189884 6.07799e-12 Final line search alpha, max atom move = 1 6.07799e-12 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.635 | 1.635 | 1.635 | 0.0 | 81.41 Neigh | 0.036034 | 0.036034 | 0.036034 | 0.0 | 1.79 Comm | 0.10215 | 0.10215 | 0.10215 | 0.0 | 5.09 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.05 Other | | 0.234 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59585 ave 59585 max 59585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59585 Ave neighs/atom = 513.664 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 : 307278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307278 -22.930309 -22.930309 48.18394 -13.684667 6.5591141 151.67737 -22.930309 0 307300 -22.930912 -22.930912 4.511314 12.447625 -6.329951 7.4162677 -22.930912 0 307400 -22.930983 -22.930983 -0.96740887 1.0101137 -2.8199662 -1.0923741 -22.930983 0 307500 -22.930983 -22.930983 -0.18423879 -0.59899877 -0.31092017 0.35720257 -22.930983 0 307600 -22.930983 -22.930983 0.025179413 0.026799153 0.024461733 0.024277352 -22.930983 0 307700 -22.930983 -22.930983 0.066780068 0.078883196 0.032397826 0.089059182 -22.930983 0 307800 -22.930983 -22.930983 -0.00052923356 0.0045791908 -0.004032624 -0.0021342674 -22.930983 0 307900 -22.930983 -22.930983 -0.00048788781 -2.3189954e-05 -0.0010631616 -0.00037731186 -22.930983 0 308000 -22.930983 -22.930983 2.9860861e-06 2.1885058e-05 2.2516923e-05 -3.5443723e-05 -22.930983 0 308100 -22.930983 -22.930983 6.7653605e-06 3.4181326e-06 7.0314621e-06 9.8464866e-06 -22.930983 0 308200 -22.930983 -22.930983 5.9826091e-07 -4.9977982e-07 -4.753165e-06 7.0477275e-06 -22.930983 0 308300 -22.930983 -22.930983 -8.8288885e-07 -1.185919e-06 -1.1054188e-06 -3.5732876e-07 -22.930983 0 308346 -22.930983 -22.930983 7.3738102e-10 1.0517293e-08 1.5194805e-08 -2.3499955e-08 -22.930983 0 Loop time of 2.5377 on 1 procs for 1068 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9303094758 -22.9309833835 -22.9309833835 Force two-norm initial, final = 0.164361 1.17405e-10 Force max component initial, final = 0.157424 3.06741e-11 Final line search alpha, max atom move = 0.5 1.5337e-11 Iterations, force evaluations = 1068 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0362 | 2.0362 | 2.0362 | 0.0 | 80.24 Neigh | 0.070715 | 0.070715 | 0.070715 | 0.0 | 2.79 Comm | 0.067852 | 0.067852 | 0.067852 | 0.0 | 2.67 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.01 Modify | 0.0015509 | 0.0015509 | 0.0015509 | 0.0 | 0.06 Other | | 0.361 | | | 14.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59524 ave 59524 max 59524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59524 Ave neighs/atom = 513.138 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308346 -22.92356 -22.92356 38.334323 -11.136561 4.9773926 121.16214 -22.92356 0 308400 -22.923982 -22.923982 4.8072774 13.97299 3.4630766 -3.0142344 -22.923982 0 308500 -22.923992 -22.923992 -0.031647582 -0.058069545 -0.050425112 0.01355191 -22.923992 0 308600 -22.923992 -22.923992 -0.035479505 -0.039361715 0.0017388676 -0.068815668 -22.923992 0 308700 -22.923992 -22.923992 -7.3640002e-05 -7.1245362e-05 -7.3710981e-05 -7.5963663e-05 -22.923992 0 308800 -22.923992 -22.923992 2.9693022e-05 -0.00031682112 0.00036208881 4.3811378e-05 -22.923992 0 308900 -22.923992 -22.923992 7.2878079e-05 0.00013581201 1.3237497e-05 6.9584731e-05 -22.923992 0 309000 -22.923992 -22.923992 -2.7090869e-05 9.6450683e-06 -6.3357004e-05 -2.7560673e-05 -22.923992 0 309100 -22.923992 -22.923992 3.3330903e-06 -1.126774e-06 2.6109095e-06 8.5151354e-06 -22.923992 0 309200 -22.923992 -22.923992 1.2851046e-07 1.3035974e-07 1.0967329e-07 1.4549833e-07 -22.923992 0 309275 -22.923992 -22.923992 6.1501093e-10 2.3360911e-09 -5.7958767e-10 8.852933e-11 -22.923992 0 Loop time of 2.05795 on 1 procs for 929 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 = -22.923560389 -22.9239923016 -22.9239923016 Force two-norm initial, final = 0.131221 4.83037e-12 Force max component initial, final = 0.125796 2.42619e-12 Final line search alpha, max atom move = 1 2.42619e-12 Iterations, force evaluations = 929 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7395 | 1.7395 | 1.7395 | 0.0 | 84.53 Neigh | 0.024775 | 0.024775 | 0.024775 | 0.0 | 1.20 Comm | 0.065445 | 0.065445 | 0.065445 | 0.0 | 3.18 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.01 Modify | 0.0018072 | 0.0018072 | 0.0018072 | 0.0 | 0.09 Other | | 0.2262 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59540 ave 59540 max 59540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59540 Ave neighs/atom = 513.276 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 : 309275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309275 -22.918545 -22.918545 28.551285 -8.9648814 4.4624576 90.156279 -22.918545 0 309300 -22.918766 -22.918766 -3.7843404 -11.478218 -9.3364458 9.461643 -22.918766 0 309400 -22.918788 -22.918788 -0.045031976 0.075628704 -0.14092645 -0.069798178 -22.918788 0 309500 -22.918788 -22.918788 -0.034443903 -0.0076368641 -0.061079536 -0.034615309 -22.918788 0 309600 -22.918788 -22.918788 -0.00051906669 -0.0012170434 0.00056057141 -0.00090072808 -22.918788 0 309697 -22.918788 -22.918788 -1.9056349e-05 -7.7514777e-06 -3.0941458e-05 -1.8476111e-05 -22.918788 0 Loop time of 1.33914 on 1 procs for 422 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9185453915 -22.9187877707 -22.9187877707 Force two-norm initial, final = 0.097719 4.11908e-08 Force max component initial, final = 0.0936308 3.21401e-08 Final line search alpha, max atom move = 1 3.21401e-08 Iterations, force evaluations = 422 843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1135 | 1.1135 | 1.1135 | 0.0 | 83.15 Neigh | 0.024271 | 0.024271 | 0.024271 | 0.0 | 1.81 Comm | 0.052455 | 0.052455 | 0.052455 | 0.0 | 3.92 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.04 Other | | 0.1483 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59520 ave 59520 max 59520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59520 Ave neighs/atom = 513.103 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 : 309697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309697 -22.915213 -22.915213 18.394267 -6.7615801 2.2367866 59.707596 -22.915213 0 309700 -22.915227 -22.915227 20.736816 7.0668174 2.3565488 52.787081 -22.915227 0 309800 -22.915321 -22.915321 -0.38992797 -1.6241333 -0.80512228 1.2594717 -22.915321 0 309900 -22.915321 -22.915321 -0.026779535 0.15647276 0.0026588123 -0.23947018 -22.915321 0 310000 -22.915321 -22.915321 0.01104234 0.0021931849 0.012117844 0.01881599 -22.915321 0 310100 -22.915321 -22.915321 -0.0026147606 -0.0031624363 -0.0018842016 -0.0027976441 -22.915321 0 310200 -22.915321 -22.915321 -0.00015399001 -0.00010415969 -0.00021835358 -0.00013945677 -22.915321 0 310300 -22.915321 -22.915321 -1.1506676e-05 -5.2460094e-06 -1.2626752e-05 -1.6647268e-05 -22.915321 0 310400 -22.915321 -22.915321 3.8443882e-09 -1.6941539e-08 4.987414e-08 -2.1399436e-08 -22.915321 0 310484 -22.915321 -22.915321 -1.0264063e-10 1.414558e-10 1.1352902e-09 -1.5846679e-09 -22.915321 0 Loop time of 2.39581 on 1 procs for 787 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 = -22.915212986 -22.9153208971 -22.9153208971 Force two-norm initial, final = 0.0647624 2.53403e-12 Force max component initial, final = 0.062022 1.64609e-12 Final line search alpha, max atom move = 1 1.64609e-12 Iterations, force evaluations = 787 1573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0105 | 2.0105 | 2.0105 | 0.0 | 83.92 Neigh | 0.011351 | 0.011351 | 0.011351 | 0.0 | 0.47 Comm | 0.11841 | 0.11841 | 0.11841 | 0.0 | 4.94 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.04 Other | | 0.2543 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59472 ave 59472 max 59472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59472 Ave neighs/atom = 512.69 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 : 310484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310484 -22.913524 -22.913524 10.380252 -1.8144343 1.6233636 31.331827 -22.913524 0 310500 -22.913549 -22.913549 2.1384911 -1.9728266 0.19043541 8.1978644 -22.913549 0 310600 -22.913553 -22.913553 -0.044789944 -0.072132274 0.044210249 -0.10644781 -22.913553 0 310700 -22.913553 -22.913553 0.0037160764 -0.0024203407 0.0018246232 0.011743947 -22.913553 0 310800 -22.913553 -22.913553 -0.0026958555 0.00012410032 -0.0037095386 -0.0045021282 -22.913553 0 310845 -22.913553 -22.913553 -4.2375506e-05 -1.4750715e-05 -7.0038981e-05 -4.2336823e-05 -22.913553 0 Loop time of 1.13117 on 1 procs for 361 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9135235408 -22.9135525826 -22.9135525826 Force two-norm initial, final = 0.0337877 2.03494e-07 Force max component initial, final = 0.032551 7.27697e-08 Final line search alpha, max atom move = 0.5 3.63848e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91582 | 0.91582 | 0.91582 | 0.0 | 80.96 Neigh | 0.048698 | 0.048698 | 0.048698 | 0.0 | 4.31 Comm | 0.036634 | 0.036634 | 0.036634 | 0.0 | 3.24 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.04 Other | | 0.1295 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59464 ave 59464 max 59464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59464 Ave neighs/atom = 512.621 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 : 310845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310845 -22.913466 -22.913466 0.13663461 -0.35143785 -0.069319584 0.83066127 -22.913466 0 310900 -22.913466 -22.913466 -0.00051406456 -0.0070308057 0.0069636756 -0.0014750636 -22.913466 0 310961 -22.913466 -22.913466 -4.5239428e-05 4.8416593e-05 -0.00012050216 -6.3632717e-05 -22.913466 0 Loop time of 0.34551 on 1 procs for 116 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9134657333 -22.9134657943 -22.9134657943 Force two-norm initial, final = 0.00104243 4.51264e-07 Force max component initial, final = 0.000863053 1.25201e-07 Final line search alpha, max atom move = 0.5 6.26007e-08 Iterations, force evaluations = 116 232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30202 | 0.30202 | 0.30202 | 0.0 | 87.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010469 | 0.010469 | 0.010469 | 0.0 | 3.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.01 Modify | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.04 Other | | 0.03285 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59461 ave 59461 max 59461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59461 Ave neighs/atom = 512.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310961 -22.915036 -22.915036 -7.7107158 3.3916264 -0.69570548 -25.828068 -22.915036 0 311000 -22.915056 -22.915056 0.21148605 0.69883087 -0.25060878 0.18623605 -22.915056 0 311100 -22.915057 -22.915057 0.087684735 0.23297265 -0.20505984 0.2351414 -22.915057 0 311200 -22.915057 -22.915057 0.2393473 0.30527788 0.13627118 0.27649285 -22.915057 0 311300 -22.915057 -22.915057 0.068601334 -0.053837268 0.036013114 0.22362816 -22.915057 0 311400 -22.915057 -22.915057 0.0064958386 0.0027283234 0.0033298994 0.013429293 -22.915057 0 311500 -22.915057 -22.915057 -0.00012448113 -0.00084616352 0.00041307075 5.9649388e-05 -22.915057 0 311600 -22.915057 -22.915057 -0.00020770731 -0.00041205494 3.3010378e-06 -0.00021436801 -22.915057 0 311700 -22.915057 -22.915057 -3.7895534e-05 -1.6272566e-05 -6.5193192e-05 -3.2220845e-05 -22.915057 0 311800 -22.915057 -22.915057 1.4428481e-06 1.3751592e-05 -8.1970464e-06 -1.2260016e-06 -22.915057 0 311900 -22.915057 -22.915057 5.5650875e-09 8.5359091e-08 -1.3713521e-07 6.8471379e-08 -22.915057 0 311994 -22.915057 -22.915057 4.839271e-09 -5.212207e-09 1.1692489e-08 8.0375313e-09 -22.915057 0 Loop time of 3.08834 on 1 procs for 1033 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 = -22.9150357882 -22.9150573847 -22.9150573847 Force two-norm initial, final = 0.0280822 1.96903e-11 Force max component initial, final = 0.0268353 1.21478e-11 Final line search alpha, max atom move = 1 1.21478e-11 Iterations, force evaluations = 1033 2063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4497 | 2.4497 | 2.4497 | 0.0 | 79.32 Neigh | 0.024329 | 0.024329 | 0.024329 | 0.0 | 0.79 Comm | 0.16171 | 0.16171 | 0.16171 | 0.0 | 5.24 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.01 Modify | 0.0014584 | 0.0014584 | 0.0014584 | 0.0 | 0.05 Other | | 0.4509 | | | 14.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59493 ave 59493 max 59493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59493 Ave neighs/atom = 512.871 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 : 311994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311994 -22.918247 -22.918247 -16.442367 6.0167737 -1.9550604 -53.388815 -22.918247 0 312000 -22.918309 -22.918309 -9.8026752 -7.2872097 -18.359726 -3.7610902 -22.918309 0 312100 -22.918339 -22.918339 -0.42262227 -0.27634346 -0.74269225 -0.24883108 -22.918339 0 312200 -22.918339 -22.918339 0.010169011 0.024955141 0.0532733 -0.047721409 -22.918339 0 312300 -22.918339 -22.918339 0.0080178001 -0.0051472704 -0.010782168 0.039982839 -22.918339 0 312400 -22.918339 -22.918339 -0.0031325179 -0.0034646539 -0.0034921896 -0.0024407102 -22.918339 0 312500 -22.918339 -22.918339 -0.00034586388 -0.00039117621 -0.00033150294 -0.00031491249 -22.918339 0 312600 -22.918339 -22.918339 -0.00026888005 -0.00015505032 -0.00011622416 -0.00053536568 -22.918339 0 312700 -22.918339 -22.918339 2.3108395e-08 1.4457266e-06 -1.0644247e-06 -3.1197676e-07 -22.918339 0 Loop time of 1.26528 on 1 procs for 706 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9182467866 -22.9183393634 -22.9183393634 Force two-norm initial, final = 0.0578942 1.35619e-08 Force max component initial, final = 0.0554673 3.40711e-09 Final line search alpha, max atom move = 0.5 1.70355e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0201 | 1.0201 | 1.0201 | 0.0 | 80.62 Neigh | 0.011703 | 0.011703 | 0.011703 | 0.0 | 0.92 Comm | 0.039052 | 0.039052 | 0.039052 | 0.0 | 3.09 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.07 Other | | 0.1934 | | | 15.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59509 ave 59509 max 59509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59509 Ave neighs/atom = 513.009 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 : 312700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312700 -22.923135 -22.923135 -25.218616 7.5556629 -3.2478295 -79.96368 -22.923135 0 312800 -22.923343 -22.923343 0.31284765 1.3479401 0.55970342 -0.96910059 -22.923343 0 312900 -22.923347 -22.923347 -0.15073842 -0.14470505 -0.0991946 -0.20831561 -22.923347 0 313000 -22.923347 -22.923347 0.040506016 0.0098103952 0.25202492 -0.14031726 -22.923347 0 313100 -22.923347 -22.923347 -0.0010788305 -0.0018038331 -7.8603314e-05 -0.001354055 -22.923347 0 313156 -22.923347 -22.923347 -6.5127403e-05 0.000239276 -0.00047590472 4.1246518e-05 -22.923347 0 Loop time of 0.812349 on 1 procs for 456 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 = -22.9231348072 -22.9233468042 -22.9233468042 Force two-norm initial, final = 0.0865851 5.65881e-07 Force max component initial, final = 0.0830655 4.94273e-07 Final line search alpha, max atom move = 1 4.94273e-07 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67476 | 0.67476 | 0.67476 | 0.0 | 83.06 Neigh | 0.024233 | 0.024233 | 0.024233 | 0.0 | 2.98 Comm | 0.025204 | 0.025204 | 0.025204 | 0.0 | 3.10 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.07 Other | | 0.08748 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59541 ave 59541 max 59541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59541 Ave neighs/atom = 513.284 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 : 313156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313156 -22.92975 -22.92975 -33.698064 9.0282335 -4.3376944 -105.78473 -22.92975 0 313200 -22.930103 -22.930103 0.010823408 1.7450665 -5.010645 3.2980487 -22.930103 0 313300 -22.930127 -22.930127 0.89543732 -0.059317699 1.2382935 1.5073362 -22.930127 0 313400 -22.930128 -22.930128 0.096004697 -0.3148413 0.034759866 0.56809552 -22.930128 0 313500 -22.930128 -22.930128 -0.078836767 -0.17397353 0.21167233 -0.2742091 -22.930128 0 313600 -22.930128 -22.930128 -0.00093760363 -0.0047193048 -0.00019229121 0.0020987851 -22.930128 0 313700 -22.930128 -22.930128 1.460343e-05 -1.7951383e-05 1.0572467e-05 5.1189205e-05 -22.930128 0 313800 -22.930128 -22.930128 5.4787979e-07 1.995025e-07 1.0679766e-06 3.7616024e-07 -22.930128 0 313832 -22.930128 -22.930128 1.0555848e-08 1.056023e-08 1.0963042e-08 1.0144271e-08 -22.930128 0 Loop time of 2.30139 on 1 procs for 676 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 = -22.9297495499 -22.9301284748 -22.9301284748 Force two-norm initial, final = 0.114478 2.51755e-11 Force max component initial, final = 0.109865 1.13831e-11 Final line search alpha, max atom move = 1 1.13831e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8953 | 1.8953 | 1.8953 | 0.0 | 82.36 Neigh | 0.078912 | 0.078912 | 0.078912 | 0.0 | 3.43 Comm | 0.091592 | 0.091592 | 0.091592 | 0.0 | 3.98 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.04 Other | | 0.2343 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 313832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313832 -22.938139 -22.938139 -41.831318 10.769835 -5.6611482 -130.60264 -22.938139 0 313900 -22.938716 -22.938716 -1.9142478 -0.56978309 -6.6895092 1.5165489 -22.938716 0 314000 -22.938728 -22.938728 -0.18724466 -0.90483193 0.39513008 -0.052032132 -22.938728 0 314100 -22.938729 -22.938729 -0.20893281 -0.4496838 0.10966106 -0.28677568 -22.938729 0 314200 -22.938729 -22.938729 0.17178093 -0.047734802 0.59464753 -0.031569934 -22.938729 0 314300 -22.938729 -22.938729 0.0050012603 -0.019770954 0.0035397495 0.031234985 -22.938729 0 314400 -22.938729 -22.938729 0.00016936513 0.00171823 1.3301034e-05 -0.0012234356 -22.938729 0 314422 -22.938729 -22.938729 2.2356547e-05 -7.7657781e-05 -1.0556742e-05 0.00015528416 -22.938729 0 Loop time of 1.80959 on 1 procs for 590 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 = -22.9381386973 -22.9387290288 -22.9387290288 Force two-norm initial, final = 0.141348 3.75607e-07 Force max component initial, final = 0.135603 1.6123e-07 Final line search alpha, max atom move = 1 1.6123e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5233 | 1.5233 | 1.5233 | 0.0 | 84.18 Neigh | 0.052811 | 0.052811 | 0.052811 | 0.0 | 2.92 Comm | 0.049443 | 0.049443 | 0.049443 | 0.0 | 2.73 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.04 Other | | 0.1831 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 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 : 314422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314422 -22.94833 -22.94833 -50.376266 10.792889 -7.022804 -154.89888 -22.94833 0 314500 -22.949158 -22.949158 2.771929 1.5934248 -3.373407 10.095769 -22.949158 0 314600 -22.949172 -22.949172 0.68579032 0.76826349 -0.8099842 2.0990917 -22.949172 0 314700 -22.949173 -22.949173 -0.27344605 -1.26033 -0.05581824 0.49581014 -22.949173 0 314800 -22.949173 -22.949173 -0.026370674 -0.42416653 0.20981536 0.13523914 -22.949173 0 314900 -22.949173 -22.949173 -0.042464535 -0.04266369 -0.03892883 -0.045801084 -22.949173 0 315000 -22.949173 -22.949173 0.0033623679 0.0027734596 0.00094494906 0.006368695 -22.949173 0 315100 -22.949174 -22.949174 0.00044410963 0.0058768206 -0.0016757788 -0.0028687129 -22.949174 0 315150 -22.949174 -22.949174 0.00036568247 6.252417e-05 -0.00029816694 0.0013326902 -22.949174 0 Loop time of 2.22529 on 1 procs for 728 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 = -22.948330387 -22.9491735011 -22.9491735011 Force two-norm initial, final = 0.167485 2.30118e-06 Force max component initial, final = 0.160775 1.38325e-06 Final line search alpha, max atom move = 1 1.38325e-06 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8705 | 1.8705 | 1.8705 | 0.0 | 84.05 Neigh | 0.059975 | 0.059975 | 0.059975 | 0.0 | 2.70 Comm | 0.053455 | 0.053455 | 0.053455 | 0.0 | 2.40 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.04 Other | | 0.2404 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 315150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315150 -22.960304 -22.960304 -56.534323 11.890718 -6.6985564 -174.79513 -22.960304 0 315200 -22.961359 -22.961359 -4.5500224 6.2861982 -15.774967 -4.1612987 -22.961359 0 315300 -22.961413 -22.961413 0.35693773 0.01197233 0.7814937 0.27734717 -22.961413 0 315400 -22.961413 -22.961413 0.11920937 0.21946639 0.045699519 0.092462202 -22.961413 0 315500 -22.961413 -22.961413 0.032737798 0.010550842 0.065776824 0.021885727 -22.961413 0 315600 -22.961413 -22.961413 0.0054782449 0.0047793125 0.0061461706 0.0055092516 -22.961413 0 315686 -22.961413 -22.961413 0.00023211899 -2.4915447e-05 0.0006341959 8.7076517e-05 -22.961413 0 Loop time of 1.68485 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 = -22.9603042268 -22.9614129182 -22.9614129182 Force two-norm initial, final = 0.189062 6.77323e-07 Force max component initial, final = 0.181352 6.57718e-07 Final line search alpha, max atom move = 1 6.57718e-07 Iterations, force evaluations = 536 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3322 | 1.3322 | 1.3322 | 0.0 | 79.07 Neigh | 0.14309 | 0.14309 | 0.14309 | 0.0 | 8.49 Comm | 0.075341 | 0.075341 | 0.075341 | 0.0 | 4.47 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.04 Other | | 0.1334 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 315686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315686 -22.973874 -22.973874 -63.068101 9.9512636 -7.0513971 -192.10417 -22.973874 0 315700 -22.974958 -22.974958 -22.448129 -63.536727 -1.2697241 -2.5379361 -22.974958 0 315800 -22.975225 -22.975225 -0.91991789 -2.531183 -0.32447927 0.095908556 -22.975225 0 315900 -22.975226 -22.975226 -0.36993088 -0.22924857 0.076660852 -0.95720491 -22.975226 0 316000 -22.975226 -22.975226 -0.12049662 -0.035458353 -0.1085153 -0.21751622 -22.975226 0 316100 -22.975227 -22.975227 -0.028604867 0.0062461464 -0.060163887 -0.031896861 -22.975227 0 316200 -22.975227 -22.975227 -3.3788784e-05 -0.00014284338 -0.00070448761 0.00074596463 -22.975227 0 316300 -22.975227 -22.975227 -3.9178033e-06 -5.4361632e-06 -1.6393389e-06 -4.6779077e-06 -22.975227 0 316392 -22.975227 -22.975227 2.1179456e-09 -9.3642968e-09 1.7360961e-08 -1.6428271e-09 -22.975227 0 Loop time of 1.92098 on 1 procs for 706 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9738736879 -22.9752265342 -22.9752265342 Force two-norm initial, final = 0.207599 1.71345e-10 Force max component initial, final = 0.199219 3.60516e-11 Final line search alpha, max atom move = 0.5 1.80258e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5652 | 1.5652 | 1.5652 | 0.0 | 81.48 Neigh | 0.087062 | 0.087062 | 0.087062 | 0.0 | 4.53 Comm | 0.071447 | 0.071447 | 0.071447 | 0.0 | 3.72 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.04 Other | | 0.1963 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 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 : 316392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316392 -22.988573 -22.988573 -66.353874 7.0193702 -6.3854575 -199.69554 -22.988573 0 316400 -22.989593 -22.989593 -11.85062 -14.848966 7.3063921 -28.009284 -22.989593 0 316500 -22.990069 -22.990069 0.80999113 1.3490923 1.0759425 0.004938568 -22.990069 0 316600 -22.990076 -22.990076 0.61320487 0.16144944 0.97138471 0.70678048 -22.990076 0 316700 -22.990077 -22.990077 -0.055367317 -0.46871895 -0.18835779 0.4909748 -22.990077 0 316800 -22.990077 -22.990077 -0.016174199 0.010052019 -0.062547446 0.0039728293 -22.990077 0 316900 -22.990077 -22.990077 0.017790378 0.0079596389 0.029180514 0.016230981 -22.990077 0 317000 -22.990077 -22.990077 0.0036168699 0.0099812038 0.009468607 -0.0085992012 -22.990077 0 317100 -22.990077 -22.990077 6.1923835e-06 0.00090830813 -0.0010931074 0.0002033764 -22.990077 0 317200 -22.990077 -22.990077 -4.4781743e-05 5.6576354e-05 -0.00013314812 -5.7773458e-05 -22.990077 0 317300 -22.990077 -22.990077 -6.9793993e-06 -0.00016634423 0.00013400006 1.1405974e-05 -22.990077 0 317344 -22.990077 -22.990077 -2.1676612e-05 9.3229853e-06 9.8190977e-05 -0.0001725438 -22.990077 0 Loop time of 2.92582 on 1 procs for 952 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 = -22.9885725612 -22.9900774726 -22.9900774726 Force two-norm initial, final = 0.215828 2.09913e-07 Force max component initial, final = 0.206989 1.78856e-07 Final line search alpha, max atom move = 1 1.78856e-07 Iterations, force evaluations = 952 1903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4132 | 2.4132 | 2.4132 | 0.0 | 82.48 Neigh | 0.058108 | 0.058108 | 0.058108 | 0.0 | 1.99 Comm | 0.13397 | 0.13397 | 0.13397 | 0.0 | 4.58 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.0011683 | 0.0011683 | 0.0011683 | 0.0 | 0.04 Other | | 0.3191 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 317344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317344 -23.00351 -23.00351 -66.548341 2.066498 -4.9499909 -196.76153 -23.00351 0 317400 -23.004944 -23.004944 0.096550859 0.76879019 1.1463854 -1.625523 -23.004944 0 317500 -23.004986 -23.004986 0.042092477 0.11750234 -0.22486769 0.23364278 -23.004986 0 317600 -23.004987 -23.004987 0.00098357012 0.0012699595 0.0030459551 -0.0013652042 -23.004987 0 317700 -23.004987 -23.004987 -0.00039805381 -0.00080506109 0.0001905583 -0.00057965864 -23.004987 0 317800 -23.004987 -23.004987 -1.8917479e-05 -3.2917667e-05 -1.0878153e-05 -1.2956617e-05 -23.004987 0 317900 -23.004987 -23.004987 -1.3314468e-08 -6.4507978e-08 2.5699289e-08 -1.1347148e-09 -23.004987 0 317989 -23.004987 -23.004987 1.2002906e-10 -6.6070326e-11 2.2705735e-10 1.9910015e-10 -23.004987 0 Loop time of 1.9746 on 1 procs for 645 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 = -23.0035097582 -23.0049866132 -23.0049866132 Force two-norm initial, final = 0.212584 5.77994e-13 Force max component initial, final = 0.203845 2.3513e-13 Final line search alpha, max atom move = 1 2.3513e-13 Iterations, force evaluations = 645 1289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7273 | 1.7273 | 1.7273 | 0.0 | 87.48 Neigh | 0.055706 | 0.055706 | 0.055706 | 0.0 | 2.82 Comm | 0.067637 | 0.067637 | 0.067637 | 0.0 | 3.43 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.04 Other | | 0.123 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 40 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 : 317989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317989 -23.017218 -23.017218 -58.406499 -2.7865194 0.41207014 -172.84505 -23.017218 0 318000 -23.018147 -23.018147 -12.893766 -38.588126 -1.1708454 1.077673 -23.018147 0 318100 -23.018383 -23.018383 1.9311148 7.5573442 -1.0334952 -0.73050451 -23.018383 0 318200 -23.018387 -23.018387 -0.0045866902 0.12716754 0.10197902 -0.24290663 -23.018387 0 318300 -23.018387 -23.018387 0.25078165 0.25197952 0.32051029 0.17985513 -23.018387 0 318400 -23.018387 -23.018387 0.25011111 -0.053998161 0.37145302 0.43287848 -23.018387 0 318500 -23.018388 -23.018388 -0.016648933 -0.005394656 0.0027342976 -0.04728644 -23.018388 0 318600 -23.018388 -23.018388 -3.4794702e-05 -0.00099930827 0.00086768273 2.7241431e-05 -23.018388 0 318695 -23.018388 -23.018388 -1.5619693e-08 1.3069665e-06 -1.6341201e-06 2.8029451e-07 -23.018388 0 Loop time of 2.23051 on 1 procs for 706 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.017217603 -23.0183875016 -23.0183875016 Force two-norm initial, final = 0.186971 1.68846e-08 Force max component initial, final = 0.17898 3.65943e-09 Final line search alpha, max atom move = 0.5 1.82971e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8455 | 1.8455 | 1.8455 | 0.0 | 82.74 Neigh | 0.088125 | 0.088125 | 0.088125 | 0.0 | 3.95 Comm | 0.09214 | 0.09214 | 0.09214 | 0.0 | 4.13 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.04 Other | | 0.2038 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 318695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318695 -23.027634 -23.027634 -43.763224 -10.149629 6.2718146 -127.41186 -23.027634 0 318700 -23.028053 -23.028053 -42.874261 -42.09317 -26.903715 -59.625897 -23.028053 0 318800 -23.028258 -23.028258 1.6211635 -4.2396257 5.3582747 3.7448414 -23.028258 0 318900 -23.02826 -23.02826 0.2863818 0.098943489 0.39415425 0.36604765 -23.02826 0 319000 -23.02826 -23.02826 0.12057576 0.27213035 0.17593953 -0.086342603 -23.02826 0 319100 -23.02826 -23.02826 0.0021642911 0.0032465861 0.0015896699 0.0016566175 -23.02826 0 319200 -23.02826 -23.02826 -0.00049002475 -0.0010883242 0.00023508294 -0.00061683303 -23.02826 0 319300 -23.02826 -23.02826 -0.00040768647 0.00015698237 -0.00096842935 -0.00041161243 -23.02826 0 319362 -23.02826 -23.02826 -5.3806488e-05 -0.00012865795 -2.8281483e-05 -4.4800314e-06 -23.02826 0 Loop time of 1.91502 on 1 procs for 667 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0276343828 -23.0282600187 -23.0282600187 Force two-norm initial, final = 0.138457 1.47749e-07 Force max component initial, final = 0.131879 1.33122e-07 Final line search alpha, max atom move = 1 1.33122e-07 Iterations, force evaluations = 667 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5086 | 1.5086 | 1.5086 | 0.0 | 78.78 Neigh | 0.078593 | 0.078593 | 0.078593 | 0.0 | 4.10 Comm | 0.084447 | 0.084447 | 0.084447 | 0.0 | 4.41 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.04 Other | | 0.2423 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 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 : 319362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319362 -23.032633 -23.032633 -21.282968 -18.032834 13.528831 -59.344901 -23.032633 0 319400 -23.032752 -23.032752 1.8449624 0.98995097 9.2526767 -4.7077403 -23.032752 0 319500 -23.032762 -23.032762 1.0651092 0.80865471 1.4603938 0.92627911 -23.032762 0 319600 -23.032763 -23.032763 0.040175695 -0.51278236 0.43742992 0.19587953 -23.032763 0 319700 -23.032763 -23.032763 -0.026853836 0.1391588 -0.28345351 0.063733201 -23.032763 0 319800 -23.032763 -23.032763 -0.005242757 -0.0061866411 -0.0017456664 -0.0077959636 -23.032763 0 319900 -23.032763 -23.032763 -0.00033469063 -0.00037230977 -0.00039929268 -0.00023246945 -23.032763 0 319986 -23.032763 -23.032763 -4.8298966e-05 -8.0692911e-05 -9.3441372e-05 2.9237384e-05 -23.032763 0 Loop time of 1.53372 on 1 procs for 624 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 = -23.0326325075 -23.0327629359 -23.0327629359 Force two-norm initial, final = 0.0683247 1.37163e-07 Force max component initial, final = 0.0614076 9.66707e-08 Final line search alpha, max atom move = 1 9.66707e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.286 | 1.286 | 1.286 | 0.0 | 83.85 Neigh | 0.012273 | 0.012273 | 0.012273 | 0.0 | 0.80 Comm | 0.07577 | 0.07577 | 0.07577 | 0.0 | 4.94 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.05 Other | | 0.1587 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 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 : 319986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319986 -23.031228 -23.031228 5.819207 -25.295553 21.622962 21.130212 -23.031228 0 320000 -23.031245 -23.031245 3.3675417 2.5124172 3.1410219 4.4491858 -23.031245 0 320100 -23.031247 -23.031247 -0.025942388 -0.0040919354 -0.066826112 -0.006909117 -23.031247 0 320200 -23.031247 -23.031247 0.020506074 0.037699701 -0.0063208546 0.030139375 -23.031247 0 320300 -23.031247 -23.031247 0.0053565868 0.0033506836 0.016221943 -0.0035028663 -23.031247 0 320347 -23.031247 -23.031247 -0.00027246494 -0.00026548597 -0.00035276409 -0.00019914475 -23.031247 0 Loop time of 0.666144 on 1 procs for 361 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0312279532 -23.0312473656 -23.0312473656 Force two-norm initial, final = 0.0413734 1.52577e-06 Force max component initial, final = 0.0261713 3.64955e-07 Final line search alpha, max atom move = 0.5 1.82477e-07 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56252 | 0.56252 | 0.56252 | 0.0 | 84.44 Neigh | 0.0023623 | 0.0023623 | 0.0023623 | 0.0 | 0.35 Comm | 0.020456 | 0.020456 | 0.020456 | 0.0 | 3.07 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.07 Other | | 0.0802 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320347 -23.024338 -23.024338 32.442172 -26.746132 28.301853 95.770794 -23.024338 0 320400 -23.024641 -23.024641 -2.3412128 -1.0817545 -3.3031835 -2.6387002 -23.024641 0 320500 -23.02465 -23.02465 -0.21351607 0.3914663 -0.071196764 -0.96081775 -23.02465 0 320600 -23.02465 -23.02465 0.15507067 0.008374911 0.15427757 0.30255952 -23.02465 0 320700 -23.02465 -23.02465 -0.0056901997 -0.26072388 0.2420929 0.0015603784 -23.02465 0 320800 -23.02465 -23.02465 0.0041040734 0.0033117332 -0.0042666931 0.01326718 -23.02465 0 320900 -23.02465 -23.02465 0.003279892 0.0076254957 -0.00064109177 0.002855272 -23.02465 0 321000 -23.02465 -23.02465 0.00025579245 0.00054643396 3.4755244e-05 0.00018618815 -23.02465 0 321100 -23.02465 -23.02465 9.9002362e-05 0.00012144728 0.00010967645 6.5883352e-05 -23.02465 0 321184 -23.02465 -23.02465 1.8745587e-05 6.8790897e-05 2.5793332e-05 -3.8347466e-05 -23.02465 0 Loop time of 1.42672 on 1 procs for 837 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 = -23.0243377921 -23.0246500132 -23.0246500132 Force two-norm initial, final = 0.111208 1.73826e-07 Force max component initial, final = 0.09909 7.12005e-08 Final line search alpha, max atom move = 1 7.12005e-08 Iterations, force evaluations = 837 1673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1835 | 1.1835 | 1.1835 | 0.0 | 82.95 Neigh | 0.02153 | 0.02153 | 0.02153 | 0.0 | 1.51 Comm | 0.050231 | 0.050231 | 0.050231 | 0.0 | 3.52 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.08 Other | | 0.1701 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 321184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321184 -23.014177 -23.014177 49.352902 -29.71321 31.172766 146.59915 -23.014177 0 321200 -23.014753 -23.014753 3.717163 5.2612443 4.2606299 1.6296146 -23.014753 0 321300 -23.014868 -23.014868 0.59221135 1.0525026 0.3924422 0.33168923 -23.014868 0 321400 -23.014868 -23.014868 0.29624529 0.46533616 0.039985754 0.38341397 -23.014868 0 321500 -23.014869 -23.014869 0.012776414 0.022230679 -0.026028412 0.042126976 -23.014869 0 321600 -23.014869 -23.014869 0.0028784931 0.0032851943 0.0034407266 0.0019095584 -23.014869 0 321680 -23.014869 -23.014869 2.2363354e-06 1.6405102e-05 2.4037495e-05 -3.3733592e-05 -23.014869 0 Loop time of 1.52972 on 1 procs for 496 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0141774171 -23.0148685187 -23.0148685187 Force two-norm initial, final = 0.164685 1.04764e-07 Force max component initial, final = 0.151709 3.49069e-08 Final line search alpha, max atom move = 0.5 1.74535e-08 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2326 | 1.2326 | 1.2326 | 0.0 | 80.58 Neigh | 0.061743 | 0.061743 | 0.061743 | 0.0 | 4.04 Comm | 0.043689 | 0.043689 | 0.043689 | 0.0 | 2.86 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.04 Other | | 0.191 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 25 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 : 321680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321680 -23.00626 -23.00626 42.372128 9.8350344 -3.7142252 120.99558 -23.00626 0 321700 -23.006668 -23.006668 -5.6487624 -5.1505661 -17.607115 5.8113936 -23.006668 0 321800 -23.006727 -23.006727 -0.92765727 1.3312191 -2.3002842 -1.8139067 -23.006727 0 321900 -23.006728 -23.006728 -0.036792073 -0.067195113 0.05926926 -0.10245037 -23.006728 0 322000 -23.006728 -23.006728 0.16256686 0.12634905 0.14682793 0.21452362 -23.006728 0 322100 -23.006728 -23.006728 0.0037410792 -0.044182842 0.030641008 0.024765071 -23.006728 0 322200 -23.006728 -23.006728 -1.4002558e-05 0.00026969048 6.5417002e-05 -0.00037711515 -23.006728 0 322300 -23.006728 -23.006728 3.2644677e-07 -3.0316655e-06 2.2929294e-06 1.7180765e-06 -23.006728 0 322357 -23.006728 -23.006728 -1.7241861e-07 -2.6108315e-07 -7.7792802e-07 5.2175534e-07 -23.006728 0 Loop time of 2.05741 on 1 procs for 677 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 = -23.0062597637 -23.0067278809 -23.0067278809 Force two-norm initial, final = 0.131256 1.03397e-09 Force max component initial, final = 0.12525 8.05524e-10 Final line search alpha, max atom move = 1 8.05524e-10 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6322 | 1.6322 | 1.6322 | 0.0 | 79.33 Neigh | 0.071936 | 0.071936 | 0.071936 | 0.0 | 3.50 Comm | 0.082893 | 0.082893 | 0.082893 | 0.0 | 4.03 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.04 Other | | 0.2693 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 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 : 322357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322357 -22.99404 -22.99404 60.529811 -25.23802 26.216646 180.61081 -22.99404 0 322400 -22.995 -22.995 -0.45546068 -2.4351038 3.5735211 -2.5047993 -22.995 0 322500 -22.99505 -22.99505 -0.31099565 -0.74544627 -0.45276307 0.26522238 -22.99505 0 322600 -22.99505 -22.99505 -0.0030162454 -0.0027522901 -0.0011923368 -0.0051041093 -22.99505 0 322700 -22.99505 -22.99505 -0.00087713928 -0.00046752133 -0.0025513554 0.00038745887 -22.99505 0 322712 -22.99505 -22.99505 1.55612e-07 -4.3001266e-06 1.8067717e-06 2.9601909e-06 -22.99505 0 Loop time of 1.558 on 1 procs for 355 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9940401124 -22.9950500583 -22.9950500583 Force two-norm initial, final = 0.198916 1.51086e-07 Force max component initial, final = 0.18701 3.62641e-08 Final line search alpha, max atom move = 0.5 1.81321e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0919 | 1.0919 | 1.0919 | 0.0 | 70.08 Neigh | 0.16299 | 0.16299 | 0.16299 | 0.0 | 10.46 Comm | 0.063474 | 0.063474 | 0.063474 | 0.0 | 4.07 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.03 Other | | 0.2391 | | | 15.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 37 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 : 322712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322712 -22.982934 -22.982934 60.256742 -21.802575 23.820379 178.75242 -22.982934 0 322800 -22.983875 -22.983875 6.8204197 1.3775279 8.3131914 10.77054 -22.983875 0 322900 -22.983885 -22.983885 -0.63644725 -1.085484 -1.9928568 1.1689991 -22.983885 0 323000 -22.983885 -22.983885 -0.015112172 0.0013916793 -0.033013628 -0.013714569 -22.983885 0 323100 -22.983885 -22.983885 -0.0079573472 -0.0033926124 0.0014851561 -0.021964585 -22.983885 0 323200 -22.983885 -22.983885 4.2954981e-05 -0.00011134741 9.3568029e-05 0.00014664432 -22.983885 0 323224 -22.983885 -22.983885 -1.2234561e-05 2.3885184e-06 -1.2668945e-05 -2.6423257e-05 -22.983885 0 Loop time of 1.39508 on 1 procs for 512 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 = -22.9829342694 -22.9838852026 -22.9838852026 Force two-norm initial, final = 0.195821 5.1954e-08 Force max component initial, final = 0.185155 2.73685e-08 Final line search alpha, max atom move = 1 2.73685e-08 Iterations, force evaluations = 512 1023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1377 | 1.1377 | 1.1377 | 0.0 | 81.55 Neigh | 0.044238 | 0.044238 | 0.044238 | 0.0 | 3.17 Comm | 0.060951 | 0.060951 | 0.060951 | 0.0 | 4.37 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.05 Other | | 0.1513 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 23 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323224 -22.973193 -22.973193 52.49843 -20.844776 20.121055 158.21901 -22.973193 0 323300 -22.973945 -22.973945 0.39955991 0.51835068 0.35777642 0.32255263 -22.973945 0 323400 -22.973951 -22.973951 -0.012017566 0.040243646 0.011979101 -0.088275444 -22.973951 0 323500 -22.973951 -22.973951 0.017246001 -0.051253234 0.12491744 -0.021926202 -22.973951 0 323600 -22.973951 -22.973951 0.00016986119 0.0015669212 -0.0015082914 0.00045095376 -22.973951 0 323700 -22.973951 -22.973951 -0.001229511 0.0043619583 0.0044750927 -0.012525584 -22.973951 0 323800 -22.973951 -22.973951 0.00058719476 0.0013778915 0.0013405713 -0.00095687845 -22.973951 0 323888 -22.973951 -22.973951 0.00058772057 0.00037105515 0.00040129408 0.00099081248 -22.973951 0 Loop time of 1.28712 on 1 procs for 664 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 = -22.9731934208 -22.9739510993 -22.9739510993 Force two-norm initial, final = 0.1735 1.18252e-06 Force max component initial, final = 0.163948 1.02666e-06 Final line search alpha, max atom move = 1 1.02666e-06 Iterations, force evaluations = 664 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0503 | 1.0503 | 1.0503 | 0.0 | 81.60 Neigh | 0.027186 | 0.027186 | 0.027186 | 0.0 | 2.11 Comm | 0.036864 | 0.036864 | 0.036864 | 0.0 | 2.86 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.06 Other | | 0.1718 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 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 : 323888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323888 -22.96508 -22.96508 44.721649 -16.202995 16.672218 133.69573 -22.96508 0 323900 -22.965517 -22.965517 -2.3060782 -9.689584 3.1975684 -0.42621898 -22.965517 0 324000 -22.965621 -22.965621 -0.71188071 -1.4464496 -0.65989706 -0.029295444 -22.965621 0 324100 -22.965622 -22.965622 0.32919747 0.316161 0.25731478 0.41411662 -22.965622 0 324200 -22.965622 -22.965622 0.013999325 -0.079555672 0.28051015 -0.1589565 -22.965622 0 324300 -22.965622 -22.965622 0.00073268753 0.0016739548 0.001119223 -0.00059511525 -22.965622 0 324324 -22.965622 -22.965622 -8.7896317e-06 6.1535629e-05 -3.6392545e-05 -5.1511979e-05 -22.965622 0 Loop time of 1.06779 on 1 procs for 436 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.965080073 -22.9656216758 -22.9656216758 Force two-norm initial, final = 0.146323 3.1232e-07 Force max component initial, final = 0.138584 6.38079e-08 Final line search alpha, max atom move = 0.5 3.1904e-08 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86114 | 0.86114 | 0.86114 | 0.0 | 80.65 Neigh | 0.035477 | 0.035477 | 0.035477 | 0.0 | 3.32 Comm | 0.055304 | 0.055304 | 0.055304 | 0.0 | 5.18 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.06 Other | | 0.1151 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 27 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324324 -22.958726 -22.958726 34.665261 -13.767674 12.629575 105.13388 -22.958726 0 324400 -22.95906 -22.95906 -2.3958361 3.088152 -6.5592264 -3.7164341 -22.95906 0 324500 -22.959063 -22.959063 -0.57933843 -1.1178251 -0.0095853055 -0.61060488 -22.959063 0 324600 -22.959064 -22.959064 0.11444083 0.092195444 0.28009125 -0.028964215 -22.959064 0 324700 -22.959064 -22.959064 0.05325554 0.046365197 0.042965884 0.07043554 -22.959064 0 324800 -22.959064 -22.959064 0.0042882136 0.025975252 -0.044434498 0.031323886 -22.959064 0 324828 -22.959064 -22.959064 0.0002122847 0.0019420829 2.8915234e-05 -0.001334144 -22.959064 0 Loop time of 0.954017 on 1 procs for 504 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 = -22.9587261944 -22.9590643546 -22.9590643546 Force two-norm initial, final = 0.115109 3.59159e-06 Force max component initial, final = 0.109011 2.01425e-06 Final line search alpha, max atom move = 1 2.01425e-06 Iterations, force evaluations = 504 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80358 | 0.80358 | 0.80358 | 0.0 | 84.23 Neigh | 0.028688 | 0.028688 | 0.028688 | 0.0 | 3.01 Comm | 0.033025 | 0.033025 | 0.033025 | 0.0 | 3.46 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.07 Other | | 0.08792 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 25 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324828 -22.954163 -22.954163 24.819803 -10.669496 9.1383173 75.990587 -22.954163 0 324900 -22.954338 -22.954338 -1.0230343 -5.3054639 -0.84996323 3.0863241 -22.954338 0 325000 -22.95434 -22.95434 0.096407894 0.11918066 0.35796121 -0.18791819 -22.95434 0 325100 -22.95434 -22.95434 -7.2927197e-05 -0.00017989778 -9.4376744e-07 -3.7940047e-05 -22.95434 0 325183 -22.95434 -22.95434 7.5030471e-09 -1.1974969e-07 -5.3720119e-07 6.7946002e-07 -22.95434 0 Loop time of 0.822276 on 1 procs for 355 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9541631846 -22.9543401261 -22.9543401261 Force two-norm initial, final = 0.083238 4.57495e-09 Force max component initial, final = 0.0788116 1.10182e-09 Final line search alpha, max atom move = 0.5 5.50908e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7283 | 0.7283 | 0.7283 | 0.0 | 88.57 Neigh | 0.0169 | 0.0169 | 0.0169 | 0.0 | 2.06 Comm | 0.020474 | 0.020474 | 0.020474 | 0.0 | 2.49 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.06 Other | | 0.05606 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59640 ave 59640 max 59640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59640 Ave neighs/atom = 514.138 Neighbor list builds = 15 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325183 -22.951412 -22.951412 16.025204 -5.1212872 5.5756244 47.621276 -22.951412 0 325200 -22.951469 -22.951469 -0.63326268 1.8219206 -2.5000136 -1.221695 -22.951469 0 325300 -22.951479 -22.951479 -0.007541739 -0.014068656 0.00081453767 -0.009371099 -22.951479 0 325400 -22.951479 -22.951479 0.014043975 -0.02895708 0.037651272 0.033437734 -22.951479 0 325500 -22.951479 -22.951479 0.0014469363 -0.00013241353 -0.00037020481 0.0048434273 -22.951479 0 325600 -22.951479 -22.951479 0.00052017296 9.5426703e-06 0.0014958874 5.5088816e-05 -22.951479 0 325700 -22.951479 -22.951479 0.00011260505 6.6128235e-06 0.00011914465 0.00021205769 -22.951479 0 325800 -22.951479 -22.951479 3.2670929e-06 1.5918452e-06 1.0860198e-06 7.1234135e-06 -22.951479 0 325900 -22.951479 -22.951479 -1.3362411e-08 -9.4180778e-09 3.8153804e-08 -6.8822958e-08 -22.951479 0 326000 -22.951479 -22.951479 -9.4140083e-09 -2.9395604e-08 2.0524497e-08 -1.9370918e-08 -22.951479 0 326100 -22.951479 -22.951479 -1.1405879e-08 -1.2040013e-08 -6.4712538e-09 -1.5706372e-08 -22.951479 0 326200 -22.951479 -22.951479 -1.1744122e-08 -1.5384095e-08 -1.5502571e-08 -4.3457001e-09 -22.951479 0 326243 -22.951479 -22.951479 -4.9648429e-11 3.4811733e-11 -3.1610865e-10 1.3235162e-10 -22.951479 0 Loop time of 2.10704 on 1 procs for 1060 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 = -22.9514118729 -22.9514789087 -22.9514789087 Force two-norm initial, final = 0.0518263 6.17547e-13 Force max component initial, final = 0.0493978 3.27936e-13 Final line search alpha, max atom move = 1 3.27936e-13 Iterations, force evaluations = 1060 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7917 | 1.7917 | 1.7917 | 0.0 | 85.03 Neigh | 0.017339 | 0.017339 | 0.017339 | 0.0 | 0.82 Comm | 0.080549 | 0.080549 | 0.080549 | 0.0 | 3.82 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.01 Modify | 0.0013559 | 0.0013559 | 0.0013559 | 0.0 | 0.06 Other | | 0.2158 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59608 ave 59608 max 59608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59608 Ave neighs/atom = 513.862 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 : 326243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326243 -22.950467 -22.950467 5.4150102 -2.1975152 2.2450127 16.197533 -22.950467 0 326300 -22.950475 -22.950475 0.0506115 0.17471829 0.0657147 -0.088598488 -22.950475 0 326400 -22.950475 -22.950475 0.0098702916 0.0078953516 -0.0029668208 0.024682344 -22.950475 0 326500 -22.950475 -22.950475 0.00035485558 0.0002506505 0.00056192225 0.00025199399 -22.950475 0 326562 -22.950475 -22.950475 2.7264277e-05 5.0552383e-05 2.8473951e-05 2.7664975e-06 -22.950475 0 Loop time of 0.755786 on 1 procs for 319 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 = -22.9504666533 -22.9504749477 -22.9504749477 Force two-norm initial, final = 0.0177647 6.17807e-08 Force max component initial, final = 0.0168037 5.24465e-08 Final line search alpha, max atom move = 1 5.24465e-08 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62513 | 0.62513 | 0.62513 | 0.0 | 82.71 Neigh | 0.00454 | 0.00454 | 0.00454 | 0.0 | 0.60 Comm | 0.036654 | 0.036654 | 0.036654 | 0.0 | 4.85 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.06 Other | | 0.08897 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326562 -22.951316 -22.951316 -5.1310211 1.2851175 -2.2476835 -14.430497 -22.951316 0 326600 -22.951321 -22.951321 0.44739687 0.095577094 0.61539626 0.63121725 -22.951321 0 326700 -22.951321 -22.951321 0.1844206 0.013287749 0.28456858 0.25540546 -22.951321 0 326800 -22.951321 -22.951321 0.035142122 -0.00094312277 0.064344569 0.042024919 -22.951321 0 326900 -22.951321 -22.951321 0.0073937245 -0.0082085244 0.013456096 0.016933602 -22.951321 0 327000 -22.951321 -22.951321 -0.0012904598 -0.0054228196 -0.00036557523 0.0019170155 -22.951321 0 327100 -22.951321 -22.951321 -8.684435e-05 -0.00021512388 -4.8321349e-05 2.9121786e-06 -22.951321 0 327200 -22.951321 -22.951321 -4.4472258e-05 -0.00013110564 -2.0175024e-05 1.7863891e-05 -22.951321 0 327268 -22.951321 -22.951321 1.0607671e-08 2.4790557e-08 3.75825e-09 3.2742061e-09 -22.951321 0 Loop time of 1.11061 on 1 procs for 706 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9513155245 -22.95132135 -22.95132135 Force two-norm initial, final = 0.0156852 6.32514e-10 Force max component initial, final = 0.0149711 1.49671e-10 Final line search alpha, max atom move = 0.5 7.48355e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95567 | 0.95567 | 0.95567 | 0.0 | 86.05 Neigh | 0.0019259 | 0.0019259 | 0.0019259 | 0.0 | 0.17 Comm | 0.038558 | 0.038558 | 0.038558 | 0.0 | 3.47 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.001406 | 0.001406 | 0.001406 | 0.0 | 0.13 Other | | 0.1129 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327268 -22.953965 -22.953965 -13.805775 6.0658556 -4.936502 -42.546678 -22.953965 0 327300 -22.954017 -22.954017 0.25679152 -1.7523283 2.3238726 0.19883026 -22.954017 0 327400 -22.954021 -22.954021 -0.2449126 -0.63201826 -0.072511265 -0.030208279 -22.954021 0 327500 -22.954021 -22.954021 -0.17600723 0.007890814 -0.38021545 -0.15569707 -22.954021 0 327600 -22.954021 -22.954021 -0.071439496 -0.16527757 0.02736682 -0.07640774 -22.954021 0 327700 -22.954021 -22.954021 -0.0012149773 -0.0023768065 -0.00061344323 -0.00065468215 -22.954021 0 327800 -22.954021 -22.954021 1.2098549e-05 -0.00015569812 -3.2042467e-06 0.00019519802 -22.954021 0 327900 -22.954021 -22.954021 3.0887805e-07 9.9678215e-08 4.4783509e-07 3.7912084e-07 -22.954021 0 327974 -22.954021 -22.954021 1.0635326e-10 8.4470907e-10 -1.0123108e-09 4.8666155e-10 -22.954021 0 Loop time of 1.09314 on 1 procs for 706 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9539649694 -22.9540212799 -22.9540212799 Force two-norm initial, final = 0.0464798 5.76692e-12 Force max component initial, final = 0.044139 1.08677e-12 Final line search alpha, max atom move = 0.5 5.43387e-13 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93561 | 0.93561 | 0.93561 | 0.0 | 85.59 Neigh | 0.0086324 | 0.0086324 | 0.0086324 | 0.0 | 0.79 Comm | 0.037391 | 0.037391 | 0.037391 | 0.0 | 3.42 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.07 Other | | 0.1105 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327974 -22.958419 -22.958419 -22.177239 9.292298 -7.8759812 -67.948034 -22.958419 0 328000 -22.958559 -22.958559 -2.1694826 -2.4929505 -2.1702761 -1.8452213 -22.958559 0 328100 -22.958572 -22.958572 -0.6393905 -0.26681283 -1.8393926 0.18803396 -22.958572 0 328200 -22.958573 -22.958573 -0.66012441 -1.2047792 -0.057692398 -0.71790164 -22.958573 0 328300 -22.958574 -22.958574 -0.59436571 -0.024930726 -0.71515251 -1.0430139 -22.958574 0 328400 -22.958574 -22.958574 0.0012004958 0.0090174331 0.020065356 -0.025481302 -22.958574 0 328500 -22.958574 -22.958574 -0.0043015723 -0.0089173012 -0.021152292 0.017164877 -22.958574 0 328600 -22.958574 -22.958574 0.00022033803 0.00026601605 0.00029964258 9.5355452e-05 -22.958574 0 328680 -22.958574 -22.958574 6.3655156e-08 7.1464567e-08 -2.7930988e-07 3.9881078e-07 -22.958574 0 Loop time of 1.3635 on 1 procs for 706 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9584188021 -22.9585740002 -22.9585740002 Force two-norm initial, final = 0.0743749 2.99163e-08 Force max component initial, final = 0.0704838 7.22558e-09 Final line search alpha, max atom move = 0.5 3.61279e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.129 | 1.129 | 1.129 | 0.0 | 82.80 Neigh | 0.016597 | 0.016597 | 0.016597 | 0.0 | 1.22 Comm | 0.059373 | 0.059373 | 0.059373 | 0.0 | 4.35 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.06 Other | | 0.1575 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 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 : 328680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328680 -22.964659 -22.964659 -31.198507 11.401036 -11.249531 -93.747025 -22.964659 0 328700 -22.964924 -22.964924 -6.0056534 -19.152516 -2.6217912 3.7573467 -22.964924 0 328800 -22.964959 -22.964959 0.63729207 1.0771697 1.2135981 -0.37889153 -22.964959 0 328900 -22.96496 -22.96496 0.038639592 0.22634813 -0.0077054758 -0.10272388 -22.96496 0 329000 -22.96496 -22.96496 -0.03358978 -0.008299027 -0.079268782 -0.013201532 -22.96496 0 329057 -22.96496 -22.96496 -0.0010644864 -0.00046758869 -0.0029652803 0.00023940972 -22.96496 0 Loop time of 1.02484 on 1 procs for 377 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9646585292 -22.9649596369 -22.9649596369 Force two-norm initial, final = 0.102485 8.29453e-06 Force max component initial, final = 0.0972293 3.07478e-06 Final line search alpha, max atom move = 1 3.07478e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78353 | 0.78353 | 0.78353 | 0.0 | 76.45 Neigh | 0.048703 | 0.048703 | 0.048703 | 0.0 | 4.75 Comm | 0.043392 | 0.043392 | 0.043392 | 0.0 | 4.23 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.016668 | 0.016668 | 0.016668 | 0.0 | 1.63 Other | | 0.1324 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 329057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329057 -22.972654 -22.972654 -38.365634 14.646297 -13.568415 -116.17478 -22.972654 0 329100 -22.973114 -22.973114 5.1779054 -1.1695374 9.7417407 6.9615128 -22.973114 0 329200 -22.973132 -22.973132 -0.2273131 0.28003227 1.1108087 -2.0727802 -22.973132 0 329300 -22.973132 -22.973132 -0.10996526 -0.13115969 -0.16591867 -0.032817413 -22.973132 0 329400 -22.973132 -22.973132 -0.024731972 0.036216443 -0.011308737 -0.099103623 -22.973132 0 329500 -22.973132 -22.973132 0.00057800869 0.0015798708 -0.00051871803 0.00067287331 -22.973132 0 329600 -22.973132 -22.973132 -2.199315e-05 -4.9242829e-05 0.00012851349 -0.00014525011 -22.973132 0 329700 -22.973132 -22.973132 -2.4782288e-07 -2.6302008e-07 -1.4330483e-07 -3.3714374e-07 -22.973132 0 329800 -22.973132 -22.973132 -1.3914611e-08 5.4608746e-08 -4.5969424e-08 -5.0383154e-08 -22.973132 0 329900 -22.973132 -22.973132 6.83344e-09 4.3013919e-08 -3.9958758e-08 1.744516e-08 -22.973132 0 330000 -22.973132 -22.973132 9.5983217e-11 -2.4756561e-11 -5.2192631e-11 3.6489884e-10 -22.973132 0 330001 -22.973132 -22.973132 -1.5058078e-10 -1.3531774e-10 -1.1910677e-10 -1.9731785e-10 -22.973132 0 Loop time of 1.91457 on 1 procs for 944 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 = -22.9726540805 -22.9731317427 -22.9731317427 Force two-norm initial, final = 0.127126 3.94499e-13 Force max component initial, final = 0.120462 2.04603e-13 Final line search alpha, max atom move = 1 2.04603e-13 Iterations, force evaluations = 944 1887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6103 | 1.6103 | 1.6103 | 0.0 | 84.11 Neigh | 0.020326 | 0.020326 | 0.020326 | 0.0 | 1.06 Comm | 0.075587 | 0.075587 | 0.075587 | 0.0 | 3.95 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.01 Modify | 0.0012558 | 0.0012558 | 0.0012558 | 0.0 | 0.07 Other | | 0.2068 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 330001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330001 -22.982263 -22.982263 -44.650506 18.018056 -15.89452 -136.07505 -22.982263 0 330100 -22.982924 -22.982924 -1.0303808 2.9903668 -2.5175669 -3.5639424 -22.982924 0 330200 -22.982928 -22.982928 1.2859124 2.2281 1.2307441 0.39889297 -22.982928 0 330300 -22.98293 -22.98293 -0.19447113 0.24019164 0.38697266 -1.2105777 -22.98293 0 330400 -22.982932 -22.982932 0.13077051 0.67818684 0.45624083 -0.74211615 -22.982932 0 330500 -22.982932 -22.982932 0.068032265 0.23316474 0.14648263 -0.17555058 -22.982932 0 330600 -22.982932 -22.982932 -0.0040511003 0.016876989 -0.0015940484 -0.027436241 -22.982932 0 330700 -22.982932 -22.982932 -0.00086514313 0.0048177504 -0.0004390364 -0.0069741434 -22.982932 0 330747 -22.982932 -22.982932 -1.4604222e-05 -2.4109687e-05 3.1267394e-05 -5.0970373e-05 -22.982932 0 Loop time of 1.8322 on 1 procs for 746 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9822628977 -22.9829316944 -22.9829316944 Force two-norm initial, final = 0.149043 3.86752e-07 Force max component initial, final = 0.141055 1.03824e-07 Final line search alpha, max atom move = 0.5 5.1912e-08 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4747 | 1.4747 | 1.4747 | 0.0 | 80.49 Neigh | 0.041512 | 0.041512 | 0.041512 | 0.0 | 2.27 Comm | 0.072695 | 0.072695 | 0.072695 | 0.0 | 3.97 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.06 Other | | 0.2421 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 330747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330747 -22.993169 -22.993169 -50.911204 19.117794 -19.865739 -151.98567 -22.993169 0 330800 -22.99398 -22.99398 -0.36027983 -1.6735054 0.37770904 0.21495693 -22.99398 0 330900 -22.99401 -22.99401 0.056019597 0.49692139 -0.13975383 -0.18910877 -22.99401 0 331000 -22.994011 -22.994011 0.012725548 -0.027707873 -0.099780772 0.16566529 -22.994011 0 331100 -22.994011 -22.994011 0.010490411 -0.0671092 0.10133961 -0.002759176 -22.994011 0 331200 -22.994011 -22.994011 -0.00018484485 -0.0036710467 0.0039490924 -0.00083258031 -22.994011 0 331300 -22.994011 -22.994011 -0.00030018078 -0.00036605363 0.00050059005 -0.0010350788 -22.994011 0 331400 -22.994011 -22.994011 -9.2902253e-06 4.5249488e-05 -4.2898691e-05 -3.0221473e-05 -22.994011 0 331462 -22.994011 -22.994011 2.1689885e-08 9.0080272e-07 9.1463896e-07 -1.750372e-06 -22.994011 0 Loop time of 1.6149 on 1 procs for 715 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9931690146 -22.9940111998 -22.9940111998 Force two-norm initial, final = 0.166543 6.37314e-09 Force max component initial, final = 0.157496 1.81391e-09 Final line search alpha, max atom move = 0.5 9.06954e-10 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.375 | 1.375 | 1.375 | 0.0 | 85.15 Neigh | 0.030901 | 0.030901 | 0.030901 | 0.0 | 1.91 Comm | 0.040508 | 0.040508 | 0.040508 | 0.0 | 2.51 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.05 Other | | 0.1675 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 331462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331462 -23.004785 -23.004785 -53.102807 20.091483 -22.338126 -157.06178 -23.004785 0 331500 -23.005648 -23.005648 1.6212105 -14.004089 12.097117 6.7706028 -23.005648 0 331600 -23.005697 -23.005697 -0.61453633 2.0755299 -1.2416927 -2.6774462 -23.005697 0 331700 -23.0057 -23.0057 -0.23297149 -0.70483357 0.27560809 -0.26968899 -23.0057 0 331800 -23.0057 -23.0057 0.38033953 0.90380981 -0.32412542 0.56133421 -23.0057 0 331900 -23.0057 -23.0057 0.00089676011 0.004754122 0.058913708 -0.060977549 -23.0057 0 332000 -23.0057 -23.0057 0.0036676895 -0.0017191462 0.0024888516 0.010233363 -23.0057 0 332100 -23.0057 -23.0057 -0.0010613473 -0.00089583473 -0.00078343247 -0.0015047746 -23.0057 0 332200 -23.0057 -23.0057 -0.00017331612 0.00011000152 -0.00031083845 -0.00031911144 -23.0057 0 332287 -23.0057 -23.0057 2.1187908e-06 -1.0953055e-05 6.689686e-06 1.0619741e-05 -23.0057 0 Loop time of 2.12721 on 1 procs for 825 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 = -23.0047848966 -23.0057001725 -23.0057001725 Force two-norm initial, final = 0.172471 2.1029e-08 Force max component initial, final = 0.162695 1.13401e-08 Final line search alpha, max atom move = 1 1.13401e-08 Iterations, force evaluations = 825 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7083 | 1.7083 | 1.7083 | 0.0 | 80.31 Neigh | 0.12686 | 0.12686 | 0.12686 | 0.0 | 5.96 Comm | 0.08885 | 0.08885 | 0.08885 | 0.0 | 4.18 Output | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.03 Modify | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 0.05 Other | | 0.2014 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 41 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 : 332287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332287 -23.015995 -23.015995 -49.633735 21.051364 -22.958891 -146.99368 -23.015995 0 332300 -23.016661 -23.016661 -1.1158964 -5.2799334 9.8460393 -7.9137951 -23.016661 0 332400 -23.016812 -23.016812 -2.0583886 -0.74536865 -2.1972359 -3.2325613 -23.016812 0 332500 -23.016813 -23.016813 -0.011589607 -0.37524355 0.10781627 0.23265847 -23.016813 0 332600 -23.016813 -23.016813 -0.0045624078 -0.0068851373 -0.0076963893 0.0008943032 -23.016813 0 332700 -23.016813 -23.016813 0.0040635006 0.0036151697 0.0045651332 0.0040101989 -23.016813 0 332800 -23.016813 -23.016813 -2.188955e-06 -2.8874065e-06 -1.3537567e-06 -2.3257017e-06 -23.016813 0 332836 -23.016813 -23.016813 8.389937e-08 -4.4852081e-07 3.4300129e-07 3.5721762e-07 -23.016813 0 Loop time of 1.68272 on 1 procs for 549 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 = -23.0159952676 -23.0168125444 -23.0168125444 Force two-norm initial, final = 0.162146 1.47738e-09 Force max component initial, final = 0.152208 4.64199e-10 Final line search alpha, max atom move = 1 4.64199e-10 Iterations, force evaluations = 549 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4183 | 1.4183 | 1.4183 | 0.0 | 84.28 Neigh | 0.044027 | 0.044027 | 0.044027 | 0.0 | 2.62 Comm | 0.046889 | 0.046889 | 0.046889 | 0.0 | 2.79 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.05 Other | | 0.1726 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 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 : 332836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332836 -23.025115 -23.025115 -40.782579 19.469785 -22.836561 -118.98096 -23.025115 0 332900 -23.025627 -23.025627 -0.82149662 -1.2723854 -3.7044448 2.5123403 -23.025627 0 333000 -23.025638 -23.025638 -0.1492371 -0.6121877 0.062758268 0.10171814 -23.025638 0 333100 -23.025638 -23.025638 -0.017191196 0.097161328 0.063839215 -0.21257413 -23.025638 0 333200 -23.025638 -23.025638 0.035356541 0.028891687 0.02486607 0.052311867 -23.025638 0 333279 -23.025638 -23.025638 0.0036481171 0.0021468535 0.0019713398 0.0068261581 -23.025638 0 Loop time of 1.23743 on 1 procs for 443 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 = -23.025114604 -23.0256384836 -23.0256384836 Force two-norm initial, final = 0.132229 7.76418e-06 Force max component initial, final = 0.123159 7.06632e-06 Final line search alpha, max atom move = 1 7.06632e-06 Iterations, force evaluations = 443 885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96584 | 0.96584 | 0.96584 | 0.0 | 78.05 Neigh | 0.060678 | 0.060678 | 0.060678 | 0.0 | 4.90 Comm | 0.043175 | 0.043175 | 0.043175 | 0.0 | 3.49 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.05 Other | | 0.1671 | | | 13.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 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 : 333279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333279 -23.030027 -23.030027 -20.91434 18.11458 -19.169811 -61.687789 -23.030027 0 333300 -23.030158 -23.030158 1.7804818 2.9965166 3.8912191 -1.5462902 -23.030158 0 333400 -23.03017 -23.03017 0.43543989 -0.24109511 0.9059327 0.6414821 -23.03017 0 333500 -23.03017 -23.03017 -0.02846971 -0.052759617 -0.029891437 -0.0027580753 -23.03017 0 333600 -23.03017 -23.03017 -0.0050337257 0.0065899864 -0.0082358233 -0.01345534 -23.03017 0 333700 -23.03017 -23.03017 0.0029627969 0.016520987 0.0041010538 -0.01173365 -23.03017 0 333800 -23.03017 -23.03017 -1.9242614e-05 0.00053453789 -0.00084226024 0.00024999451 -23.03017 0 333900 -23.03017 -23.03017 -0.0003576653 -0.0017293498 -0.00041406813 0.001070422 -23.03017 0 333998 -23.03017 -23.03017 1.45996e-06 2.1774225e-06 1.3959778e-06 8.0647975e-07 -23.03017 0 Loop time of 1.70116 on 1 procs for 719 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.030027065 -23.0301701987 -23.0301701987 Force two-norm initial, final = 0.0721211 1.08271e-07 Force max component initial, final = 0.0638367 1.9903e-08 Final line search alpha, max atom move = 0.5 9.95149e-09 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.41 | 1.41 | 1.41 | 0.0 | 82.89 Neigh | 0.017746 | 0.017746 | 0.017746 | 0.0 | 1.04 Comm | 0.047935 | 0.047935 | 0.047935 | 0.0 | 2.82 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0010085 | 0.0010085 | 0.0010085 | 0.0 | 0.06 Other | | 0.2243 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333998 -23.028928 -23.028928 6.7426714 15.297424 -11.890782 16.821373 -23.028928 0 334000 -23.028929 -23.028929 0.024436022 0.10132421 1.909138 -1.9371542 -23.028929 0 334100 -23.028938 -23.028938 -0.0048200573 -0.021411853 0.018567153 -0.011615471 -23.028938 0 334200 -23.028938 -23.028938 -9.5913858e-05 -9.6916528e-05 -6.8940696e-05 -0.00012188435 -23.028938 0 334251 -23.028938 -23.028938 8.8921332e-05 0.00014735135 9.9901803e-05 1.9510846e-05 -23.028938 0 Loop time of 0.523318 on 1 procs for 253 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 = -23.0289278113 -23.0289378272 -23.0289378272 Force two-norm initial, final = 0.027036 2.34071e-07 Force max component initial, final = 0.017405 1.52463e-07 Final line search alpha, max atom move = 1 1.52463e-07 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44838 | 0.44838 | 0.44838 | 0.0 | 85.68 Neigh | 0.0028622 | 0.0028622 | 0.0028622 | 0.0 | 0.55 Comm | 0.017591 | 0.017591 | 0.017591 | 0.0 | 3.36 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.08 Other | | 0.05396 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334251 -23.021529 -23.021529 35.313596 8.9557685 -4.1876715 101.17269 -23.021529 0 334300 -23.02186 -23.02186 3.5303466 -1.0853302 13.364269 -1.6878992 -23.02186 0 334400 -23.021871 -23.021871 -0.23810597 -0.049640605 -0.53150294 -0.13317436 -23.021871 0 334500 -23.021872 -23.021872 0.11999014 0.51532906 -0.15601797 0.00065931939 -23.021872 0 334600 -23.021872 -23.021872 0.0033072911 0.041707685 -0.018148359 -0.013637453 -23.021872 0 334700 -23.021872 -23.021872 0.00017401472 -0.00042214518 0.0004074711 0.00053671823 -23.021872 0 334800 -23.021872 -23.021872 4.6690108e-06 3.1775338e-06 3.5594651e-06 7.2700334e-06 -23.021872 0 334900 -23.021872 -23.021872 8.0299662e-07 6.2615113e-09 4.6753227e-07 1.9351961e-06 -23.021872 0 335000 -23.021872 -23.021872 -3.5269138e-08 7.4320192e-09 -7.2128424e-08 -4.1111009e-08 -23.021872 0 335100 -23.021872 -23.021872 1.4675611e-09 1.6442958e-09 1.3992634e-09 1.359124e-09 -23.021872 0 335132 -23.021872 -23.021872 -5.2647643e-10 -4.488533e-10 -1.3128498e-09 1.8227385e-10 -23.021872 0 Loop time of 1.89889 on 1 procs for 881 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 = -23.0215288847 -23.0218715444 -23.0218715444 Force two-norm initial, final = 0.109964 1.49585e-12 Force max component initial, final = 0.104687 1.35875e-12 Final line search alpha, max atom move = 1 1.35875e-12 Iterations, force evaluations = 881 1761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.586 | 1.586 | 1.586 | 0.0 | 83.52 Neigh | 0.040757 | 0.040757 | 0.040757 | 0.0 | 2.15 Comm | 0.059705 | 0.059705 | 0.059705 | 0.0 | 3.14 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0013411 | 0.0013411 | 0.0013411 | 0.0 | 0.07 Other | | 0.2108 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 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 : 335132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335132 -23.009446 -23.009446 59.218836 2.2130312 3.3788768 172.0646 -23.009446 0 335200 -23.010381 -23.010381 -2.8613692 -0.99609123 -5.4050776 -2.1829388 -23.010381 0 335300 -23.010395 -23.010395 -0.24274229 -0.20236676 -0.40072355 -0.12513656 -23.010395 0 335400 -23.010395 -23.010395 -0.008953736 -0.02205235 -0.0030556578 -0.0017532007 -23.010395 0 335500 -23.010395 -23.010395 -0.0035691356 -0.0013814152 -0.017557304 0.008231312 -23.010395 0 335600 -23.010395 -23.010395 -0.00016541603 -2.447349e-05 0.00027809192 -0.00074986652 -23.010395 0 335700 -23.010395 -23.010395 -2.9490683e-06 6.7285194e-07 -4.7101354e-06 -4.8099215e-06 -23.010395 0 335800 -23.010395 -23.010395 1.2941719e-07 4.9212159e-07 7.6181493e-07 -8.6568496e-07 -23.010395 0 335900 -23.010395 -23.010395 -1.5635378e-09 8.0256148e-08 -9.9619549e-08 1.4672788e-08 -23.010395 0 335999 -23.010395 -23.010395 7.6048505e-09 -2.6357403e-09 1.6506077e-08 8.9442149e-09 -23.010395 0 Loop time of 1.94104 on 1 procs for 867 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 = -23.009445523 -23.0103948692 -23.0103948692 Force two-norm initial, final = 0.186236 2.11812e-11 Force max component initial, final = 0.178079 1.70887e-11 Final line search alpha, max atom move = 1 1.70887e-11 Iterations, force evaluations = 867 1731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6006 | 1.6006 | 1.6006 | 0.0 | 82.46 Neigh | 0.042608 | 0.042608 | 0.042608 | 0.0 | 2.20 Comm | 0.072382 | 0.072382 | 0.072382 | 0.0 | 3.73 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0012319 | 0.0012319 | 0.0012319 | 0.0 | 0.06 Other | | 0.224 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 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 : 335999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335999 -22.995144 -22.995144 72.302208 -6.4428759 7.9860639 215.36344 -22.995144 0 336000 -22.995219 -22.995219 -47.59605 -57.541645 -51.609377 -33.637128 -22.995219 0 336100 -22.996557 -22.996557 -2.3686242 -0.73900039 -1.6768563 -4.6900158 -22.996557 0 336200 -22.996563 -22.996563 -0.052676798 -0.28351463 0.12305214 0.0024320909 -22.996563 0 336300 -22.996564 -22.996564 -0.0315587 -0.15590173 0.0514415 0.0097841316 -22.996564 0 336400 -22.996564 -22.996564 0.00052267648 0.011282168 -0.0024781317 -0.0072360067 -22.996564 0 336500 -22.996564 -22.996564 -0.0016343266 -0.00077931058 -0.0042965038 0.00017283449 -22.996564 0 336600 -22.996564 -22.996564 2.9583691e-05 4.1864467e-05 1.3288823e-05 3.3597784e-05 -22.996564 0 336700 -22.996564 -22.996564 -3.3726154e-06 7.5115453e-06 -6.5620092e-06 -1.1067382e-05 -22.996564 0 336705 -22.996564 -22.996564 -1.6726345e-09 6.9481575e-09 -2.4894629e-08 1.2928568e-08 -22.996564 0 Loop time of 1.19507 on 1 procs for 706 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9951438712 -22.9965636116 -22.9965636116 Force two-norm initial, final = 0.233182 2.39211e-09 Force max component initial, final = 0.222971 4.22377e-10 Final line search alpha, max atom move = 0.5 2.11189e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96315 | 0.96315 | 0.96315 | 0.0 | 80.59 Neigh | 0.037496 | 0.037496 | 0.037496 | 0.0 | 3.14 Comm | 0.041103 | 0.041103 | 0.041103 | 0.0 | 3.44 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.03 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.07 Other | | 0.1522 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 336705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336705 -22.980569 -22.980569 78.072372 -9.358549 10.582699 232.99297 -22.980569 0 336800 -22.982162 -22.982162 -0.9277281 1.3468472 -0.66963397 -3.4603975 -22.982162 0 336900 -22.982167 -22.982167 -0.029058226 -0.18930377 -0.014870296 0.11699939 -22.982167 0 337000 -22.982167 -22.982167 -0.015046722 -0.012336377 -0.033077144 0.00027335566 -22.982167 0 337066 -22.982167 -22.982167 6.5891362e-05 5.3894258e-05 7.3126314e-05 7.0653515e-05 -22.982167 0 Loop time of 1.00837 on 1 procs for 361 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9805687612 -22.9821670184 -22.9821670184 Force two-norm initial, final = 0.252136 4.0004e-07 Force max component initial, final = 0.241329 1.00672e-07 Final line search alpha, max atom move = 0.5 5.03361e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81498 | 0.81498 | 0.81498 | 0.0 | 80.82 Neigh | 0.067979 | 0.067979 | 0.067979 | 0.0 | 6.74 Comm | 0.026461 | 0.026461 | 0.026461 | 0.0 | 2.62 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.07 Other | | 0.09821 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 35 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 : 337066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337066 -22.966915 -22.966915 74.584455 -13.766629 10.971073 226.54892 -22.966915 0 337100 -22.968331 -22.968331 -0.35910839 0.32410054 1.040796 -2.4422217 -22.968331 0 337200 -22.968408 -22.968408 0.15789305 -0.72580221 0.47550776 0.7239736 -22.968408 0 337300 -22.96841 -22.96841 -0.12958086 0.11386502 -0.14385673 -0.35875086 -22.96841 0 337400 -22.968411 -22.968411 -0.031703149 -0.038280337 -0.020768717 -0.036060392 -22.968411 0 337500 -22.968411 -22.968411 -0.013731715 -0.021109877 -0.018845655 -0.0012396128 -22.968411 0 337600 -22.968411 -22.968411 -0.00088341344 -0.0075179389 -0.0065552382 0.011422937 -22.968411 0 337700 -22.968411 -22.968411 0.0063371103 0.0029292459 0.0024706856 0.013611399 -22.968411 0 337800 -22.968411 -22.968411 -7.0292011e-06 0.00013877729 1.8212304e-05 -0.00017807719 -22.968411 0 337900 -22.968411 -22.968411 -0.00017219031 -0.00025115988 -0.00015863775 -0.0001067733 -22.968411 0 337989 -22.968411 -22.968411 -1.0437897e-10 -7.1426267e-10 9.3096124e-09 -8.9084866e-09 -22.968411 0 Loop time of 2.155 on 1 procs for 923 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 = -22.9669148939 -22.9684105288 -22.9684105288 Force two-norm initial, final = 0.245349 2.34049e-11 Force max component initial, final = 0.234767 9.65136e-12 Final line search alpha, max atom move = 1 9.65136e-12 Iterations, force evaluations = 923 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7128 | 1.7128 | 1.7128 | 0.0 | 79.48 Neigh | 0.058544 | 0.058544 | 0.058544 | 0.0 | 2.72 Comm | 0.12897 | 0.12897 | 0.12897 | 0.0 | 5.98 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.02 Modify | 0.0014541 | 0.0014541 | 0.0014541 | 0.0 | 0.07 Other | | 0.2529 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59678 ave 59678 max 59678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59678 Ave neighs/atom = 514.466 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 : 337989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337989 -22.954763 -22.954763 68.294595 -15.09841 10.038957 209.94324 -22.954763 0 338000 -22.955777 -22.955777 -11.530193 -5.3645743 -14.010648 -15.215357 -22.955777 0 338100 -22.956013 -22.956013 1.355483 0.46427001 1.8640685 1.7381106 -22.956013 0 338200 -22.95602 -22.95602 0.0057322183 0.0016683774 -0.23519525 0.25072353 -22.95602 0 338300 -22.95602 -22.95602 -0.013580043 0.047413718 -0.056223694 -0.031930154 -22.95602 0 338400 -22.95602 -22.95602 0.00010163483 0.0017296055 -0.00060253208 -0.0008221689 -22.95602 0 338500 -22.95602 -22.95602 0.00016854423 -0.00023754901 0.00090944159 -0.00016625988 -22.95602 0 338600 -22.95602 -22.95602 -5.4905938e-06 -0.00028353915 0.00021255457 5.4512799e-05 -22.95602 0 338700 -22.95602 -22.95602 1.1122778e-05 -1.6523277e-05 3.8305652e-05 1.158596e-05 -22.95602 0 338800 -22.95602 -22.95602 -2.8104919e-07 -1.1829724e-06 5.7672234e-07 -2.3689751e-07 -22.95602 0 338900 -22.95602 -22.95602 3.1062185e-10 1.4932666e-09 -4.962364e-10 -6.5164667e-11 -22.95602 0 338986 -22.95602 -22.95602 -5.6434024e-10 -7.3066329e-10 2.6933671e-10 -1.2316941e-09 -22.95602 0 Loop time of 2.04275 on 1 procs for 997 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 = -22.9547629373 -22.9560200931 -22.9560200931 Force two-norm initial, final = 0.227214 1.5381e-12 Force max component initial, final = 0.217663 1.27695e-12 Final line search alpha, max atom move = 1 1.27695e-12 Iterations, force evaluations = 997 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6861 | 1.6861 | 1.6861 | 0.0 | 82.54 Neigh | 0.047431 | 0.047431 | 0.047431 | 0.0 | 2.32 Comm | 0.078811 | 0.078811 | 0.078811 | 0.0 | 3.86 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.02 Modify | 0.0016124 | 0.0016124 | 0.0016124 | 0.0 | 0.08 Other | | 0.2285 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59617 ave 59617 max 59617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59617 Ave neighs/atom = 513.94 Neighbor list builds = 35 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 : 338986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338986 -22.944366 -22.944366 58.594733 -14.975691 9.7491727 181.01072 -22.944366 0 339000 -22.945143 -22.945143 -10.319112 9.0160279 -35.817938 -4.1554263 -22.945143 0 339100 -22.945324 -22.945324 -0.024686525 -0.30207318 0.060369535 0.16764407 -22.945324 0 339200 -22.945326 -22.945326 -0.30120454 -0.29509042 -0.28860315 -0.31992006 -22.945326 0 339300 -22.945326 -22.945326 -0.0001311761 0.0018592441 -0.001462162 -0.00079061041 -22.945326 0 339400 -22.945326 -22.945326 6.9366819e-05 6.0546096e-05 6.3676779e-05 8.3877581e-05 -22.945326 0 339500 -22.945326 -22.945326 7.158699e-07 4.0526282e-07 1.4695728e-06 2.727741e-07 -22.945326 0 339600 -22.945326 -22.945326 -1.3667325e-08 4.0660368e-08 -3.8584929e-08 -4.3077413e-08 -22.945326 0 339700 -22.945326 -22.945326 -1.7519542e-09 -3.0812586e-09 -6.4703117e-09 4.2957078e-09 -22.945326 0 339709 -22.945326 -22.945326 5.4432431e-09 1.5429034e-08 -2.3645344e-09 3.2652299e-09 -22.945326 0 Loop time of 1.72198 on 1 procs for 723 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 = -22.9443656082 -22.9453255876 -22.9453255876 Force two-norm initial, final = 0.196206 1.78991e-11 Force max component initial, final = 0.187752 1.60111e-11 Final line search alpha, max atom move = 1 1.60111e-11 Iterations, force evaluations = 723 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4469 | 1.4469 | 1.4469 | 0.0 | 84.03 Neigh | 0.02889 | 0.02889 | 0.02889 | 0.0 | 1.68 Comm | 0.051865 | 0.051865 | 0.051865 | 0.0 | 3.01 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.001101 | 0.001101 | 0.001101 | 0.0 | 0.06 Other | | 0.1929 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59641 ave 59641 max 59641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59641 Ave neighs/atom = 514.147 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 : 339709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339709 -22.935777 -22.935777 48.769213 -13.98332 8.552128 151.73883 -22.935777 0 339800 -22.936443 -22.936443 1.1900658 1.2900047 1.1022637 1.1779289 -22.936443 0 339900 -22.93645 -22.93645 -0.024312752 0.0071613672 -0.049013604 -0.03108602 -22.93645 0 340000 -22.936451 -22.936451 0.041295398 0.046794554 0.028141492 0.048950148 -22.936451 0 340100 -22.936451 -22.936451 -0.008080128 -0.0073191759 -0.014443684 -0.0024775244 -22.936451 0 340200 -22.936451 -22.936451 9.4343846e-06 1.3663077e-05 -7.10203e-05 8.5660377e-05 -22.936451 0 340300 -22.936451 -22.936451 -3.5892693e-07 -1.3623112e-07 -3.9433955e-07 -5.4621014e-07 -22.936451 0 340391 -22.936451 -22.936451 1.9146241e-08 7.4454451e-08 1.2440314e-08 -2.9456042e-08 -22.936451 0 Loop time of 2.06576 on 1 procs for 682 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 = -22.9357765922 -22.936450563 -22.936450563 Force two-norm initial, final = 0.164536 8.70031e-11 Force max component initial, final = 0.157454 7.72888e-11 Final line search alpha, max atom move = 1 7.72888e-11 Iterations, force evaluations = 682 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6586 | 1.6586 | 1.6586 | 0.0 | 80.29 Neigh | 0.099614 | 0.099614 | 0.099614 | 0.0 | 4.82 Comm | 0.088238 | 0.088238 | 0.088238 | 0.0 | 4.27 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.05 Other | | 0.2182 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59585 ave 59585 max 59585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59585 Ave neighs/atom = 513.664 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 : 340391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340391 -22.928962 -22.928962 38.654797 -11.206766 6.2213376 120.94982 -22.928962 0 340400 -22.929286 -22.929286 -32.320032 17.760895 -101.6752 -13.045789 -22.929286 0 340500 -22.92939 -22.92939 -1.763535 -1.783011 -0.25702512 -3.2505688 -22.92939 0 340600 -22.929392 -22.929392 1.1529604 0.66267425 0.81596459 1.9802424 -22.929392 0 340700 -22.929394 -22.929394 -0.061497909 -0.13336657 -0.13571656 0.084589401 -22.929394 0 340800 -22.929394 -22.929394 0.016146251 0.053485786 -0.06410647 0.059059436 -22.929394 0 340900 -22.929394 -22.929394 0.00059282424 -5.3092908e-05 -4.8986672e-05 0.0018805523 -22.929394 0 341000 -22.929394 -22.929394 1.2097706e-05 3.456719e-05 3.2856381e-05 -3.1130452e-05 -22.929394 0 341097 -22.929394 -22.929394 1.2083709e-09 -4.0748799e-09 6.4340779e-09 1.2659147e-09 -22.929394 0 Loop time of 1.80164 on 1 procs for 706 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9289618167 -22.9293941779 -22.9293941779 Force two-norm initial, final = 0.13108 7.08278e-11 Force max component initial, final = 0.125549 1.37353e-11 Final line search alpha, max atom move = 0.5 6.86763e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4774 | 1.4774 | 1.4774 | 0.0 | 82.00 Neigh | 0.02634 | 0.02634 | 0.02634 | 0.0 | 1.46 Comm | 0.13706 | 0.13706 | 0.13706 | 0.0 | 7.61 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.05 Other | | 0.1598 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59608 ave 59608 max 59608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59608 Ave neighs/atom = 513.862 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 : 341097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341097 -22.923892 -22.923892 27.973133 -10.077775 4.2405588 89.756615 -22.923892 0 341100 -22.923924 -22.923924 31.592286 11.276328 3.7416558 79.758875 -22.923924 0 341200 -22.924133 -22.924133 1.0085843 1.8274969 1.2898803 -0.091624249 -22.924133 0 341300 -22.924133 -22.924133 0.10259501 -0.08229657 0.38915426 0.00092733916 -22.924133 0 341400 -22.924134 -22.924134 0.097596856 0.30279727 -0.060825526 0.050818829 -22.924134 0 341500 -22.924134 -22.924134 0.00086088366 -0.0046789647 -0.0017779392 0.0090395549 -22.924134 0 341600 -22.924134 -22.924134 1.1880192e-05 1.3130693e-05 -1.8877347e-07 2.2698657e-05 -22.924134 0 341686 -22.924134 -22.924134 5.0358012e-07 1.084298e-06 -2.2946903e-07 6.5591143e-07 -22.924134 0 Loop time of 1.29641 on 1 procs for 589 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 = -22.9238918753 -22.9241336953 -22.9241336953 Force two-norm initial, final = 0.0974278 1.7523e-09 Force max component initial, final = 0.0931956 1.12611e-09 Final line search alpha, max atom move = 1 1.12611e-09 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0219 | 1.0219 | 1.0219 | 0.0 | 78.83 Neigh | 0.047248 | 0.047248 | 0.047248 | 0.0 | 3.64 Comm | 0.078773 | 0.078773 | 0.078773 | 0.0 | 6.08 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.06 Other | | 0.1476 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59536 ave 59536 max 59536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59536 Ave neighs/atom = 513.241 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 : 341686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341686 -22.920523 -22.920523 18.664123 -6.6959892 3.0140722 59.674285 -22.920523 0 341700 -22.92061 -22.92061 -2.3282411 6.5943766 -8.2929918 -5.2861081 -22.92061 0 341800 -22.920629 -22.920629 -1.711033 -1.8768121 -0.75347186 -2.5028151 -22.920629 0 341900 -22.92063 -22.92063 0.29668232 0.22902523 1.260562 -0.59954032 -22.92063 0 342000 -22.920631 -22.920631 -0.47020424 -0.18275277 -0.50062028 -0.72723969 -22.920631 0 342100 -22.920631 -22.920631 -0.025844018 0.012885064 -0.005835649 -0.084581469 -22.920631 0 342200 -22.920631 -22.920631 0.0037766287 -0.0030423904 0.0049772322 0.0093950444 -22.920631 0 342208 -22.920631 -22.920631 -0.0034823347 -0.0034782037 -0.00038623323 -0.0065825672 -22.920631 0 Loop time of 1.38576 on 1 procs for 522 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 = -22.9205231615 -22.9206313537 -22.9206313537 Force two-norm initial, final = 0.0647638 7.80584e-06 Force max component initial, final = 0.0619737 6.83621e-06 Final line search alpha, max atom move = 1 6.83621e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1898 | 1.1898 | 1.1898 | 0.0 | 85.86 Neigh | 0.0064979 | 0.0064979 | 0.0064979 | 0.0 | 0.47 Comm | 0.040228 | 0.040228 | 0.040228 | 0.0 | 2.90 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.05 Other | | 0.1483 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59504 ave 59504 max 59504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59504 Ave neighs/atom = 512.966 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 : 342208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342208 -22.918826 -22.918826 10.380512 -1.9190284 1.9067826 31.153781 -22.918826 0 342300 -22.918854 -22.918854 0.798254 2.307253 -0.44951529 0.53702426 -22.918854 0 342400 -22.918855 -22.918855 0.011690048 0.0205465 -0.018021652 0.032545295 -22.918855 0 342500 -22.918855 -22.918855 -0.0022276175 -0.01632085 -0.002477817 0.012115815 -22.918855 0 342600 -22.918855 -22.918855 -7.9994756e-06 1.0951759e-05 1.0078914e-05 -4.50291e-05 -22.918855 0 342700 -22.918855 -22.918855 -5.2143967e-08 -8.6207581e-08 -2.3891478e-08 -4.6332841e-08 -22.918855 0 342800 -22.918855 -22.918855 1.9403392e-10 4.5046789e-10 -1.9182134e-11 1.50816e-10 -22.918855 0 342900 -22.918855 -22.918855 4.1054375e-10 5.2978138e-11 7.1204889e-10 4.6660423e-10 -22.918855 0 342915 -22.918855 -22.918855 8.6492545e-11 3.9777588e-11 8.2622082e-11 1.3707797e-10 -22.918855 0 Loop time of 1.3574 on 1 procs for 707 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 = -22.9188257832 -22.91885462 -22.91885462 Force two-norm initial, final = 0.0336251 2.65958e-13 Force max component initial, final = 0.0323589 1.42381e-13 Final line search alpha, max atom move = 1 1.42381e-13 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1793 | 1.1793 | 1.1793 | 0.0 | 86.88 Neigh | 0.012955 | 0.012955 | 0.012955 | 0.0 | 0.95 Comm | 0.038334 | 0.038334 | 0.038334 | 0.0 | 2.82 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.06 Other | | 0.1258 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59512 ave 59512 max 59512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59512 Ave neighs/atom = 513.034 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 : 342915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342915 -22.918782 -22.918782 -0.12257265 -0.79758799 -0.097068819 0.52693887 -22.918782 0 343000 -22.918782 -22.918782 0.00073540601 -0.00015939662 0.0015806197 0.00078499493 -22.918782 0 343086 -22.918782 -22.918782 5.5473448e-07 -3.5406673e-06 2.8975951e-06 2.3072756e-06 -22.918782 0 Loop time of 0.262655 on 1 procs for 171 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 = -22.9187816179 -22.9187816566 -22.9187816566 Force two-norm initial, final = 0.00106298 1.70342e-08 Force max component initial, final = 0.000828506 3.82214e-09 Final line search alpha, max atom move = 1 3.82214e-09 Iterations, force evaluations = 171 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2208 | 0.2208 | 0.2208 | 0.0 | 84.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009196 | 0.009196 | 0.009196 | 0.0 | 3.50 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.08 Other | | 0.03242 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59477 ave 59477 max 59477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59477 Ave neighs/atom = 512.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343086 -22.920396 -22.920396 -7.7092795 4.0012385 -0.93222755 -26.196849 -22.920396 0 343100 -22.920414 -22.920414 -0.82454413 -1.82855 -2.0106089 1.3655265 -22.920414 0 343200 -22.920418 -22.920418 0.16435973 0.18465796 0.14572725 0.16269397 -22.920418 0 343300 -22.920418 -22.920418 -0.0026022353 0.0033724531 -0.010675682 -0.00050347641 -22.920418 0 343400 -22.920418 -22.920418 -0.00051141494 -0.00069700034 -0.0014745625 0.00063731799 -22.920418 0 343500 -22.920418 -22.920418 -0.00038776899 -0.00033904106 -0.00025357861 -0.00057068731 -22.920418 0 343600 -22.920418 -22.920418 6.2703764e-07 4.4073742e-07 7.6804124e-07 6.7233427e-07 -22.920418 0 343700 -22.920418 -22.920418 -8.9201836e-08 -1.7513253e-07 1.2869228e-07 -2.2116525e-07 -22.920418 0 343800 -22.920418 -22.920418 2.8536572e-10 4.7015357e-10 3.2086383e-10 6.5079756e-11 -22.920418 0 343814 -22.920418 -22.920418 -2.2369872e-09 -5.3011454e-09 5.7592988e-10 -1.9857459e-09 -22.920418 0 Loop time of 1.81169 on 1 procs for 728 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 = -22.9203958132 -22.9204180995 -22.9204180995 Force two-norm initial, final = 0.0285727 6.01401e-12 Force max component initial, final = 0.0272123 5.50624e-12 Final line search alpha, max atom move = 1 5.50624e-12 Iterations, force evaluations = 728 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5241 | 1.5241 | 1.5241 | 0.0 | 84.12 Neigh | 0.009459 | 0.009459 | 0.009459 | 0.0 | 0.52 Comm | 0.056483 | 0.056483 | 0.056483 | 0.0 | 3.12 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.05 Other | | 0.2205 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 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 : 343814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343814 -22.923673 -22.923673 -16.874163 5.9812764 -2.6892377 -53.914527 -22.923673 0 343900 -22.923766 -22.923766 -0.45244003 0.36776957 -0.62067926 -1.1044104 -22.923766 0 344000 -22.923767 -22.923767 -0.46842201 0.067404785 -0.82764316 -0.64502767 -22.923767 0 344100 -22.923768 -22.923768 -0.2065331 0.3480042 -0.5189872 -0.44861631 -22.923768 0 344200 -22.923768 -22.923768 -0.00097955357 -0.0060303839 0.024187093 -0.02109537 -22.923768 0 344300 -22.923768 -22.923768 0.0049267354 0.0073753522 0.0065803252 0.0008245288 -22.923768 0 344316 -22.923768 -22.923768 0.0055238071 0.0041175057 0.0039357596 0.0085181561 -22.923768 0 Loop time of 1.61977 on 1 procs for 502 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 = -22.9236733353 -22.9237680569 -22.9237680569 Force two-norm initial, final = 0.0584934 1.08803e-05 Force max component initial, final = 0.0560009 8.8478e-06 Final line search alpha, max atom move = 1 8.8478e-06 Iterations, force evaluations = 502 1003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3567 | 1.3567 | 1.3567 | 0.0 | 83.76 Neigh | 0.0086002 | 0.0086002 | 0.0086002 | 0.0 | 0.53 Comm | 0.095292 | 0.095292 | 0.095292 | 0.0 | 5.88 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.04 Other | | 0.1583 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 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 : 344316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344316 -22.928649 -22.928649 -25.340158 8.2246754 -3.8082153 -80.436933 -22.928649 0 344400 -22.928858 -22.928858 1.3669159 1.5662033 2.672287 -0.1377427 -22.928858 0 344500 -22.928864 -22.928864 -0.09118356 0.011541573 0.32721195 -0.6123042 -22.928864 0 344600 -22.928864 -22.928864 -0.058286038 -0.015498324 -0.18820901 0.028849225 -22.928864 0 344700 -22.928864 -22.928864 -0.0076649659 -0.051785717 -0.028234303 0.057025122 -22.928864 0 344800 -22.928864 -22.928864 0.0042083099 0.0064504621 0.0038404549 0.0023340128 -22.928864 0 344900 -22.928864 -22.928864 0.0033575898 0.0040069541 0.005619166 0.00044664928 -22.928864 0 345000 -22.928864 -22.928864 0.0011361947 0.0014879931 0.0020872792 -0.0001666881 -22.928864 0 345022 -22.928864 -22.928864 -1.3387158e-06 2.4579906e-05 -1.8488744e-05 -1.010731e-05 -22.928864 0 Loop time of 2.37268 on 1 procs for 706 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.928648969 -22.9288642451 -22.9288642451 Force two-norm initial, final = 0.087197 6.05393e-07 Force max component initial, final = 0.0835383 1.42483e-07 Final line search alpha, max atom move = 0.5 7.12414e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9603 | 1.9603 | 1.9603 | 0.0 | 82.62 Neigh | 0.023359 | 0.023359 | 0.023359 | 0.0 | 0.98 Comm | 0.094912 | 0.094912 | 0.094912 | 0.0 | 4.00 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.04 Other | | 0.293 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 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 : 345022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345022 -22.935366 -22.935366 -34.017463 9.5298689 -5.3802101 -106.20205 -22.935366 0 345100 -22.935747 -22.935747 -2.6942396 -4.9545876 -4.0953666 0.96723528 -22.935747 0 345200 -22.935749 -22.935749 -0.023874604 -0.029832164 -0.0088112139 -0.032980434 -22.935749 0 345300 -22.935749 -22.935749 -0.0052692776 -0.0042808775 -0.0043747633 -0.007152192 -22.935749 0 345400 -22.935749 -22.935749 3.3439728e-05 5.3682255e-05 1.0714991e-05 3.5921938e-05 -22.935749 0 345500 -22.935749 -22.935749 8.5539106e-08 8.7701273e-08 1.2599148e-07 4.2924568e-08 -22.935749 0 345600 -22.935749 -22.935749 7.5342974e-09 -1.7040302e-08 2.4338596e-08 1.5304598e-08 -22.935749 0 345643 -22.935749 -22.935749 -1.1367972e-08 -2.951261e-08 3.3535938e-10 -4.9266649e-09 -22.935749 0 Loop time of 2.0485 on 1 procs for 621 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 = -22.9353658516 -22.9357491062 -22.9357491062 Force two-norm initial, final = 0.115037 3.12225e-11 Force max component initial, final = 0.110274 3.06349e-11 Final line search alpha, max atom move = 1 3.06349e-11 Iterations, force evaluations = 621 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6291 | 1.6291 | 1.6291 | 0.0 | 79.53 Neigh | 0.053152 | 0.053152 | 0.053152 | 0.0 | 2.59 Comm | 0.10131 | 0.10131 | 0.10131 | 0.0 | 4.95 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.04 Other | | 0.2639 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 345643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345643 -22.943858 -22.943858 -42.450877 11.317607 -7.1920461 -131.47819 -22.943858 0 345700 -22.944437 -22.944437 1.6087998 1.8945718 1.28311 1.6487175 -22.944437 0 345800 -22.944454 -22.944454 0.0863695 -0.078807991 -0.066363749 0.40428024 -22.944454 0 345900 -22.944454 -22.944454 0.01582332 0.019742333 -0.013556474 0.041284101 -22.944454 0 346000 -22.944454 -22.944454 3.966598e-05 0.000131873 0.00048299062 -0.00049586567 -22.944454 0 346100 -22.944454 -22.944454 0.00061589451 0.0031573947 -0.0026799134 0.0013702022 -22.944454 0 346200 -22.944454 -22.944454 0.00036355241 0.0013631638 -0.0012325498 0.00096004322 -22.944454 0 346248 -22.944454 -22.944454 0.00018112516 0.00011955941 0.00052606941 -0.00010225335 -22.944454 0 Loop time of 1.64395 on 1 procs for 605 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 = -22.9438584887 -22.9444542587 -22.9444542587 Force two-norm initial, final = 0.142379 5.88695e-07 Force max component initial, final = 0.136482 5.45923e-07 Final line search alpha, max atom move = 1 5.45923e-07 Iterations, force evaluations = 605 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3163 | 1.3163 | 1.3163 | 0.0 | 80.07 Neigh | 0.067885 | 0.067885 | 0.067885 | 0.0 | 4.13 Comm | 0.072707 | 0.072707 | 0.072707 | 0.0 | 4.42 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.05 Other | | 0.1861 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 346248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346248 -22.954138 -22.954138 -50.113381 11.679813 -8.3630415 -153.65692 -22.954138 0 346300 -22.954944 -22.954944 0.25140159 -6.2288836 -6.7264952 13.709584 -22.954944 0 346400 -22.954978 -22.954978 -0.0051777834 -0.13120339 0.18329775 -0.067627711 -22.954978 0 346500 -22.954978 -22.954978 0.0093753718 0.0070062522 0.011288425 0.0098314381 -22.954978 0 346591 -22.954978 -22.954978 -0.00034146915 0.00077635091 -0.0020098238 0.00020906544 -22.954978 0 Loop time of 1.28786 on 1 procs for 343 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 = -22.9541375623 -22.9549780785 -22.9549780785 Force two-norm initial, final = 0.166366 2.28056e-06 Force max component initial, final = 0.15945 2.08485e-06 Final line search alpha, max atom move = 1 2.08485e-06 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0232 | 1.0232 | 1.0232 | 0.0 | 79.45 Neigh | 0.061599 | 0.061599 | 0.061599 | 0.0 | 4.78 Comm | 0.034268 | 0.034268 | 0.034268 | 0.0 | 2.66 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.04 Other | | 0.1683 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 346591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346591 -22.966118 -22.966118 -56.773256 12.061454 -9.1681781 -173.21304 -22.966118 0 346600 -22.966875 -22.966875 4.4442942 -57.00405 72.625136 -2.2882035 -22.966875 0 346700 -22.967202 -22.967202 0.65884115 5.4461665 -3.5863704 0.11672738 -22.967202 0 346800 -22.967206 -22.967206 0.22832459 0.228521 0.43070225 0.025750508 -22.967206 0 346900 -22.967206 -22.967206 0.023787027 -0.11877807 -0.04963568 0.23977483 -22.967206 0 347000 -22.967206 -22.967206 0.0044660385 0.0036242716 0.015358907 -0.005585063 -22.967206 0 347100 -22.967206 -22.967206 0.015262834 -0.013602921 0.022181013 0.03721041 -22.967206 0 347200 -22.967206 -22.967206 0.00021471864 -0.00069771919 0.00027603881 0.0010658363 -22.967206 0 347297 -22.967206 -22.967206 2.3619812e-07 5.7416246e-06 -1.9895425e-05 1.4862395e-05 -22.967206 0 Loop time of 1.57562 on 1 procs for 706 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9661181329 -22.9672058739 -22.9672058739 Force two-norm initial, final = 0.187515 1.24389e-07 Force max component initial, final = 0.179671 2.48992e-08 Final line search alpha, max atom move = 0.5 1.24496e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.284 | 1.284 | 1.284 | 0.0 | 81.49 Neigh | 0.063588 | 0.063588 | 0.063588 | 0.0 | 4.04 Comm | 0.079265 | 0.079265 | 0.079265 | 0.0 | 5.03 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.05 Other | | 0.1478 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 347297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347297 -22.979532 -22.979532 -61.665359 11.400467 -9.0875023 -187.30904 -22.979532 0 347300 -22.979719 -22.979719 15.086719 -119.55526 -45.112246 209.92766 -22.979719 0 347400 -22.980829 -22.980829 -0.051032999 1.4984526 0.22464116 -1.8761927 -22.980829 0 347500 -22.98083 -22.98083 -0.51961049 -0.50647919 -0.77410919 -0.27824311 -22.98083 0 347600 -22.980831 -22.980831 -0.12090506 -0.2851944 -0.34237942 0.26485863 -22.980831 0 347700 -22.980831 -22.980831 -0.031705048 -0.038608372 -0.050533362 -0.0059734113 -22.980831 0 347800 -22.980831 -22.980831 0.0015179188 0.0022067754 0.0012861401 0.0010608411 -22.980831 0 347900 -22.980831 -22.980831 -3.5129502e-06 8.9196993e-07 -3.7109437e-06 -7.7198767e-06 -22.980831 0 348000 -22.980831 -22.980831 -3.3043686e-08 -2.4733632e-07 2.8841477e-08 1.1936379e-07 -22.980831 0 348009 -22.980831 -22.980831 -1.3358321e-08 -2.2793532e-08 -2.1118089e-08 3.8366577e-09 -22.980831 0 Loop time of 1.93863 on 1 procs for 712 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9795319314 -22.9808309492 -22.9808309492 Force two-norm initial, final = 0.202712 5.86769e-11 Force max component initial, final = 0.194205 2.3619e-11 Final line search alpha, max atom move = 0.5 1.18095e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5717 | 1.5717 | 1.5717 | 0.0 | 81.07 Neigh | 0.078097 | 0.078097 | 0.078097 | 0.0 | 4.03 Comm | 0.096833 | 0.096833 | 0.096833 | 0.0 | 4.99 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.05 Other | | 0.1908 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 48 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 : 348009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348009 -22.993795 -22.993795 -63.354251 9.3346875 -8.179096 -191.21835 -22.993795 0 348100 -22.995173 -22.995173 1.3204976 2.9541371 2.3020052 -1.2946496 -22.995173 0 348200 -22.995187 -22.995187 -0.52470238 0.59241692 -1.7258748 -0.44064924 -22.995187 0 348300 -22.995188 -22.995188 -0.35660721 -0.18616812 0.16619604 -1.0498496 -22.995188 0 348400 -22.995188 -22.995188 0.043019094 0.039317792 0.030775297 0.058964194 -22.995188 0 348500 -22.995188 -22.995188 0.00011631174 0.00013991186 0.00038042936 -0.00017140601 -22.995188 0 348600 -22.995188 -22.995188 1.8681425e-05 6.777198e-06 -3.4317554e-05 8.3584631e-05 -22.995188 0 348700 -22.995188 -22.995188 7.6724889e-07 -1.4541849e-06 -3.1143033e-06 6.8702349e-06 -22.995188 0 348800 -22.995188 -22.995188 -5.9596821e-07 -9.1086878e-07 -3.8858218e-07 -4.8845366e-07 -22.995188 0 348900 -22.995188 -22.995188 -9.6203603e-08 -2.1333556e-07 4.2155674e-07 -4.9683199e-07 -22.995188 0 349000 -22.995188 -22.995188 5.2013619e-08 3.61988e-08 3.8812552e-08 8.1029506e-08 -22.995188 0 349055 -22.995188 -22.995188 -1.2855889e-08 -1.7911389e-08 -1.569261e-08 -4.9636691e-09 -22.995188 0 Loop time of 2.57609 on 1 procs for 1046 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 = -22.9937953762 -22.9951879327 -22.9951879327 Force two-norm initial, final = 0.206978 4.48432e-11 Force max component initial, final = 0.198163 1.85508e-11 Final line search alpha, max atom move = 1 1.85508e-11 Iterations, force evaluations = 1046 2091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0716 | 2.0716 | 2.0716 | 0.0 | 80.42 Neigh | 0.062027 | 0.062027 | 0.062027 | 0.0 | 2.41 Comm | 0.11869 | 0.11869 | 0.11869 | 0.0 | 4.61 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.01 Modify | 0.0015576 | 0.0015576 | 0.0015576 | 0.0 | 0.06 Other | | 0.3219 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 35 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 : 349055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349055 -23.007835 -23.007835 -60.878197 5.0664579 -5.63362 -182.06743 -23.007835 0 349100 -23.009065 -23.009065 2.7404041 3.8288997 3.2524583 1.1398542 -23.009065 0 349200 -23.009113 -23.009113 0.68433057 0.40635678 0.28472531 1.3619096 -23.009113 0 349300 -23.009113 -23.009113 0.031209738 -0.24048701 0.12999446 0.20412177 -23.009113 0 349400 -23.009113 -23.009113 -0.04405205 -0.050108713 0.014974007 -0.097021444 -23.009113 0 349500 -23.009113 -23.009113 -0.00097052929 -0.00017230737 -0.0013802695 -0.001359011 -23.009113 0 349600 -23.009113 -23.009113 -5.6055988e-05 -0.00020290726 3.1363378e-05 3.3759225e-06 -23.009113 0 349700 -23.009113 -23.009113 -6.9678636e-07 -3.6082309e-06 3.2364426e-06 -1.7185708e-06 -23.009113 0 349800 -23.009113 -23.009113 -5.6140397e-09 -1.5690649e-08 -2.1425265e-08 2.0273794e-08 -23.009113 0 349867 -23.009113 -23.009113 -6.6846455e-10 -6.6966958e-10 -4.883042e-10 -8.4741987e-10 -23.009113 0 Loop time of 2.4504 on 1 procs for 812 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 = -23.0078353585 -23.0091133224 -23.0091133224 Force two-norm initial, final = 0.196967 1.50391e-12 Force max component initial, final = 0.18859 8.77842e-13 Final line search alpha, max atom move = 1 8.77842e-13 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0849 | 2.0849 | 2.0849 | 0.0 | 85.08 Neigh | 0.044797 | 0.044797 | 0.044797 | 0.0 | 1.83 Comm | 0.0706 | 0.0706 | 0.0706 | 0.0 | 2.88 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0011818 | 0.0011818 | 0.0011818 | 0.0 | 0.05 Other | | 0.2487 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 349867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349867 -23.019961 -23.019961 -52.480835 -1.0949532 -2.1061235 -154.24143 -23.019961 0 349900 -23.020797 -23.020797 19.828577 9.0978775 32.113796 18.274057 -23.020797 0 350000 -23.020863 -23.020863 -1.2615127 -2.4407732 -0.1421458 -1.201619 -23.020863 0 350100 -23.020863 -23.020863 -0.17909785 0.4245037 -0.69261334 -0.26918389 -23.020863 0 350200 -23.020863 -23.020863 0.24915698 0.33897632 0.1042887 0.30420592 -23.020863 0 350300 -23.020863 -23.020863 0.0035299485 -0.0012160999 0.0085473549 0.0032585905 -23.020863 0 350322 -23.020863 -23.020863 -6.4168353e-05 0.00019587801 -0.00034183237 -4.6550698e-05 -23.020863 0 Loop time of 1.39649 on 1 procs for 455 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0199612577 -23.0208634466 -23.0208634466 Force two-norm initial, final = 0.166721 8.45812e-07 Force max component initial, final = 0.159696 3.53803e-07 Final line search alpha, max atom move = 0.5 1.76902e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1199 | 1.1199 | 1.1199 | 0.0 | 80.20 Neigh | 0.088438 | 0.088438 | 0.088438 | 0.0 | 6.33 Comm | 0.053193 | 0.053193 | 0.053193 | 0.0 | 3.81 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.04 Other | | 0.1342 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 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 : 350322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350322 -23.028021 -23.028021 -34.115444 -6.8034441 3.3402453 -98.883134 -23.028021 0 350400 -23.028387 -23.028387 -1.1803979 2.1226482 -9.2641625 3.6003205 -23.028387 0 350500 -23.028389 -23.028389 0.29216516 0.6009491 0.23331091 0.042235455 -23.028389 0 350600 -23.028389 -23.028389 0.00012544 -0.00039450747 -0.00012941452 0.00090024199 -23.028389 0 350700 -23.028389 -23.028389 4.846482e-05 7.0283699e-05 2.620394e-05 4.8906822e-05 -23.028389 0 350800 -23.028389 -23.028389 3.241125e-06 5.3581287e-06 1.1789001e-06 3.1863461e-06 -23.028389 0 350900 -23.028389 -23.028389 8.6012065e-09 1.4664099e-08 3.2913773e-09 7.8481438e-09 -23.028389 0 350947 -23.028389 -23.028389 -1.1726879e-09 -1.391868e-09 -1.3467409e-09 -7.7945476e-10 -23.028389 0 Loop time of 1.65053 on 1 procs for 625 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 = -23.0280209895 -23.0283892849 -23.0283892849 Force two-norm initial, final = 0.107285 2.79974e-12 Force max component initial, final = 0.102343 1.44017e-12 Final line search alpha, max atom move = 1 1.44017e-12 Iterations, force evaluations = 625 1249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3968 | 1.3968 | 1.3968 | 0.0 | 84.63 Neigh | 0.041633 | 0.041633 | 0.041633 | 0.0 | 2.52 Comm | 0.038813 | 0.038813 | 0.038813 | 0.0 | 2.35 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.05 Other | | 0.1722 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 19 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 : 350947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350947 -23.030143 -23.030143 -8.7531325 -13.76537 11.04183 -23.535858 -23.030143 0 351000 -23.030163 -23.030163 0.14788192 -0.3391535 0.59503101 0.18776824 -23.030163 0 351100 -23.030164 -23.030164 0.12341129 0.32215728 0.34662308 -0.2985465 -23.030164 0 351200 -23.030164 -23.030164 0.11700703 0.013909633 0.15614125 0.18097019 -23.030164 0 351300 -23.030164 -23.030164 0.14138671 0.0091962318 0.20182866 0.21313523 -23.030164 0 351382 -23.030164 -23.030164 0.00013257327 -0.0001903144 5.1016841e-05 0.00053701737 -23.030164 0 Loop time of 0.751994 on 1 procs for 435 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0301433407 -23.0301639465 -23.0301639465 Force two-norm initial, final = 0.0313488 9.645e-07 Force max component initial, final = 0.0243539 5.55688e-07 Final line search alpha, max atom move = 0.5 2.77844e-07 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64465 | 0.64465 | 0.64465 | 0.0 | 85.73 Neigh | 0.0037632 | 0.0037632 | 0.0037632 | 0.0 | 0.50 Comm | 0.02698 | 0.02698 | 0.02698 | 0.0 | 3.59 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.10 Other | | 0.07577 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 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 : 351382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351382 -23.025991 -23.025991 18.422899 -20.996773 19.274913 56.990557 -23.025991 0 351400 -23.026091 -23.026091 1.4491035 0.055061816 2.5640007 1.7282479 -23.026091 0 351500 -23.026108 -23.026108 0.038420856 0.26993574 -0.05725404 -0.097419136 -23.026108 0 351600 -23.026108 -23.026108 -0.0059439735 0.0035729494 -0.021544536 0.00013966568 -23.026108 0 351700 -23.026108 -23.026108 -2.5737213e-05 -4.4603993e-05 -0.00020046829 0.00016786064 -23.026108 0 351800 -23.026108 -23.026108 -1.8192545e-05 -2.8157732e-05 1.7402607e-05 -4.3822511e-05 -23.026108 0 351900 -23.026108 -23.026108 1.0982698e-05 2.5383148e-05 1.1272668e-05 -3.7077209e-06 -23.026108 0 352000 -23.026108 -23.026108 3.9137209e-07 4.9886716e-07 -6.45242e-07 1.3204911e-06 -23.026108 0 352100 -23.026108 -23.026108 2.9282375e-08 1.3621156e-07 1.3257103e-07 -1.8093546e-07 -23.026108 0 352164 -23.026108 -23.026108 6.3894021e-08 5.1844886e-09 7.2827447e-08 1.1367013e-07 -23.026108 0 Loop time of 1.42379 on 1 procs for 782 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 = -23.025990784 -23.0261077377 -23.0261077377 Force two-norm initial, final = 0.0684465 3.12133e-10 Force max component initial, final = 0.0589683 1.1761e-10 Final line search alpha, max atom move = 1 1.1761e-10 Iterations, force evaluations = 782 1561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1883 | 1.1883 | 1.1883 | 0.0 | 83.46 Neigh | 0.0067017 | 0.0067017 | 0.0067017 | 0.0 | 0.47 Comm | 0.055987 | 0.055987 | 0.055987 | 0.0 | 3.93 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.07 Other | | 0.1717 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 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 : 352164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352164 -23.017071 -23.017071 42.365962 -22.341592 23.868191 125.57129 -23.017071 0 352200 -23.017557 -23.017557 4.516295 -1.7050192 5.5103288 9.7435754 -23.017557 0 352300 -23.017591 -23.017591 1.1038774 0.90986999 0.85936738 1.542395 -23.017591 0 352400 -23.017592 -23.017592 -0.038919586 -0.04424569 -0.0013251394 -0.071187929 -23.017592 0 352500 -23.017592 -23.017592 0.0050599355 0.0060949911 -0.0016240302 0.010708846 -23.017592 0 352600 -23.017592 -23.017592 0.0043986847 0.0050018478 -0.0020554448 0.010249651 -23.017592 0 352700 -23.017592 -23.017592 7.4205072e-06 5.0629032e-06 -8.9416571e-07 1.8092784e-05 -23.017592 0 352777 -23.017592 -23.017592 -1.8173822e-07 -2.5534895e-06 -3.6069975e-06 5.6152724e-06 -23.017592 0 Loop time of 1.50302 on 1 procs for 613 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 = -23.0170709757 -23.0175915471 -23.0175915471 Force two-norm initial, final = 0.140037 7.53808e-09 Force max component initial, final = 0.129943 5.81041e-09 Final line search alpha, max atom move = 1 5.81041e-09 Iterations, force evaluations = 613 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2321 | 1.2321 | 1.2321 | 0.0 | 81.98 Neigh | 0.033007 | 0.033007 | 0.033007 | 0.0 | 2.20 Comm | 0.038935 | 0.038935 | 0.038935 | 0.0 | 2.59 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 0.07 Other | | 0.1978 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 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 : 352777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352777 -23.005728 -23.005728 56.269622 -24.822242 26.073402 167.55771 -23.005728 0 352800 -23.006532 -23.006532 4.2495858 1.4582127 7.0186739 4.2718708 -23.006532 0 352900 -23.006611 -23.006611 0.56978854 0.91409633 0.27806657 0.51720273 -23.006611 0 353000 -23.006611 -23.006611 -0.0061780332 -0.0060952233 -0.010676801 -0.0017620754 -23.006611 0 353100 -23.006611 -23.006611 4.2776239e-05 4.1150649e-05 4.5962264e-05 4.1215806e-05 -23.006611 0 353132 -23.006611 -23.006611 -1.7950974e-08 -5.7917821e-06 -1.7608828e-08 5.755538e-06 -23.006611 0 Loop time of 0.698842 on 1 procs for 355 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0057284299 -23.006611391 -23.006611391 Force two-norm initial, final = 0.184964 1.66483e-08 Force max component initial, final = 0.173436 5.99796e-09 Final line search alpha, max atom move = 0.5 2.99898e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57161 | 0.57161 | 0.57161 | 0.0 | 81.79 Neigh | 0.026072 | 0.026072 | 0.026072 | 0.0 | 3.73 Comm | 0.025432 | 0.025432 | 0.025432 | 0.0 | 3.64 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.08 Other | | 0.07505 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 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 : 353132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353132 -22.998349 -22.998349 40.686018 8.8695602 -4.2195563 117.40805 -22.998349 0 353200 -22.998779 -22.998779 -1.406339 -1.7508335 0.19225747 -2.660441 -22.998779 0 353300 -22.998788 -22.998788 0.23995652 0.29329331 0.8643995 -0.43782325 -22.998788 0 353400 -22.998788 -22.998788 -0.0042528738 -0.023233902 0.012813951 -0.0023386706 -22.998788 0 353500 -22.998788 -22.998788 6.2553486e-05 0.0019416875 -0.0098699565 0.0081159294 -22.998788 0 353600 -22.998788 -22.998788 -0.0053829804 -0.0072867299 -0.0034100201 -0.0054521913 -22.998788 0 353696 -22.998788 -22.998788 -0.0013800876 -0.003742431 0.0020411977 -0.0024390294 -22.998788 0 Loop time of 1.5323 on 1 procs for 564 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 = -22.9983489262 -22.9987882626 -22.9987882626 Force two-norm initial, final = 0.127328 5.15265e-06 Force max component initial, final = 0.121568 3.87603e-06 Final line search alpha, max atom move = 1 3.87603e-06 Iterations, force evaluations = 564 1127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2108 | 1.2108 | 1.2108 | 0.0 | 79.02 Neigh | 0.036775 | 0.036775 | 0.036775 | 0.0 | 2.40 Comm | 0.078267 | 0.078267 | 0.078267 | 0.0 | 5.11 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.05 Other | | 0.2055 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 353696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353696 -22.985495 -22.985495 63.439441 -23.170017 22.049266 191.43907 -22.985495 0 353700 -22.985851 -22.985851 -167.97353 -253.22727 -266.4987 15.805388 -22.985851 0 353800 -22.986598 -22.986598 3.5375868 2.6811535 4.7373181 3.1942887 -22.986598 0 353900 -22.986609 -22.986609 0.77021545 1.1071259 1.7759816 -0.57246114 -22.986609 0 354000 -22.986611 -22.986611 -0.23322496 -0.10186434 -0.11400695 -0.4838036 -22.986611 0 354100 -22.986611 -22.986611 -0.29502344 -0.24896082 -0.14614326 -0.48996624 -22.986611 0 354200 -22.986611 -22.986611 -0.064619323 -0.10190907 -0.036905346 -0.055043553 -22.986611 0 354300 -22.986611 -22.986611 -0.036620814 -0.058815444 0.0035951672 -0.054642167 -22.986611 0 354400 -22.986611 -22.986611 -0.0030907621 0.074791707 -0.14844104 0.064377046 -22.986611 0 354500 -22.986611 -22.986611 -1.2439151e-05 5.6084703e-05 -9.6907917e-05 3.5057605e-06 -22.986611 0 354507 -22.986611 -22.986611 8.1644218e-06 0.00019490957 9.4508917e-05 -0.00026492522 -22.986611 0 Loop time of 2.08259 on 1 procs for 811 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 = -22.9854948157 -22.986611305 -22.986611305 Force two-norm initial, final = 0.209596 3.55206e-07 Force max component initial, final = 0.198274 2.74368e-07 Final line search alpha, max atom move = 1 2.74368e-07 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7531 | 1.7531 | 1.7531 | 0.0 | 84.18 Neigh | 0.045849 | 0.045849 | 0.045849 | 0.0 | 2.20 Comm | 0.056662 | 0.056662 | 0.056662 | 0.0 | 2.72 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0011086 | 0.0011086 | 0.0011086 | 0.0 | 0.05 Other | | 0.2256 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 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 : 354507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354507 -22.974274 -22.974274 61.697773 -19.533769 19.998554 184.62853 -22.974274 0 354600 -22.975265 -22.975265 1.2911276 0.54376402 1.9981258 1.331493 -22.975265 0 354700 -22.975276 -22.975276 0.11730527 0.0787424 0.24617619 0.02699723 -22.975276 0 354800 -22.975276 -22.975276 0.11580331 0.3302938 -0.020298561 0.037414701 -22.975276 0 354900 -22.975276 -22.975276 -0.031540899 -0.012604498 -0.044219326 -0.037798873 -22.975276 0 355000 -22.975276 -22.975276 -0.0022394015 -0.0019877436 -0.00075504673 -0.0039754143 -22.975276 0 355030 -22.975276 -22.975276 1.4066263e-05 -0.00083121231 0.00030840861 0.00056500249 -22.975276 0 Loop time of 1.45145 on 1 procs for 523 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 = -22.9742744753 -22.9752760799 -22.9752760799 Force two-norm initial, final = 0.20132 1.1726e-06 Force max component initial, final = 0.191296 8.61646e-07 Final line search alpha, max atom move = 1 8.61646e-07 Iterations, force evaluations = 523 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2838 | 1.2838 | 1.2838 | 0.0 | 88.45 Neigh | 0.027735 | 0.027735 | 0.027735 | 0.0 | 1.91 Comm | 0.033273 | 0.033273 | 0.033273 | 0.0 | 2.29 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.05 Other | | 0.1057 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 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 : 355030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355030 -22.964563 -22.964563 53.087818 -18.755403 17.020277 160.99858 -22.964563 0 355100 -22.965321 -22.965321 -5.0170208 1.5480502 -2.505886 -14.093227 -22.965321 0 355200 -22.965339 -22.965339 0.044890775 -0.1444476 -0.017559212 0.29667914 -22.965339 0 355300 -22.965339 -22.965339 0.019549371 0.029165668 -0.015842994 0.04532544 -22.965339 0 355387 -22.965339 -22.965339 -7.0681167e-05 -7.5066181e-05 -7.5303458e-05 -6.1673863e-05 -22.965339 0 Loop time of 0.632952 on 1 procs for 357 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9645632417 -22.9653391004 -22.9653391004 Force two-norm initial, final = 0.175796 7.4171e-07 Force max component initial, final = 0.166878 1.47833e-07 Final line search alpha, max atom move = 0.5 7.39163e-08 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50345 | 0.50345 | 0.50345 | 0.0 | 79.54 Neigh | 0.04245 | 0.04245 | 0.04245 | 0.0 | 6.71 Comm | 0.024086 | 0.024086 | 0.024086 | 0.0 | 3.81 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.08 Other | | 0.0624 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 33 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 : 355387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355387 -22.956545 -22.956545 44.419413 -15.175737 13.775873 134.6581 -22.956545 0 355400 -22.956984 -22.956984 6.3340723 6.9757691 5.6342346 6.3922131 -22.956984 0 355500 -22.957089 -22.957089 -0.053768286 -0.16692051 -0.11057726 0.11619292 -22.957089 0 355600 -22.95709 -22.95709 -0.0034235129 0.01891877 -0.028153761 -0.0010355482 -22.95709 0 355700 -22.95709 -22.95709 -8.517342e-06 -1.5800003e-05 1.4119423e-05 -2.3871446e-05 -22.95709 0 355800 -22.95709 -22.95709 3.4811528e-06 -1.0488403e-07 1.875545e-05 -8.2071075e-06 -22.95709 0 355900 -22.95709 -22.95709 -3.6223907e-07 -7.4268108e-07 -1.6590283e-07 -1.7813331e-07 -22.95709 0 355966 -22.95709 -22.95709 -1.385754e-08 2.7574356e-09 -2.0819389e-08 -2.3510667e-08 -22.95709 0 Loop time of 1.43125 on 1 procs for 579 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 = -22.9565452879 -22.9570896309 -22.9570896309 Force two-norm initial, final = 0.146861 5.13391e-11 Force max component initial, final = 0.139625 2.43775e-11 Final line search alpha, max atom move = 1 2.43775e-11 Iterations, force evaluations = 579 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2044 | 1.2044 | 1.2044 | 0.0 | 84.15 Neigh | 0.018995 | 0.018995 | 0.018995 | 0.0 | 1.33 Comm | 0.042778 | 0.042778 | 0.042778 | 0.0 | 2.99 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.06 Other | | 0.1642 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355966 -22.950298 -22.950298 34.341991 -12.782879 10.554419 105.25443 -22.950298 0 356000 -22.950614 -22.950614 -0.71291624 -2.8623386 -2.1901678 2.9137577 -22.950614 0 356100 -22.950634 -22.950634 0.025739547 0.043827674 -0.057322565 0.090713534 -22.950634 0 356200 -22.950634 -22.950634 -0.093562919 -0.081836943 -0.098978388 -0.099873426 -22.950634 0 356297 -22.950634 -22.950634 -0.0016611417 -0.0056343188 -0.0014647362 0.00211563 -22.950634 0 Loop time of 0.841278 on 1 procs for 331 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 = -22.9502979697 -22.9506341106 -22.9506341106 Force two-norm initial, final = 0.114855 6.66766e-06 Force max component initial, final = 0.10917 5.84551e-06 Final line search alpha, max atom move = 1 5.84551e-06 Iterations, force evaluations = 331 661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67315 | 0.67315 | 0.67315 | 0.0 | 80.02 Neigh | 0.029169 | 0.029169 | 0.029169 | 0.0 | 3.47 Comm | 0.049448 | 0.049448 | 0.049448 | 0.0 | 5.88 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.05 Other | | 0.08898 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 23 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 : 356297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356297 -22.945831 -22.945831 25.185027 -9.9010507 7.9074875 77.548644 -22.945831 0 356300 -22.945854 -22.945854 27.541053 12.355881 5.275673 64.991605 -22.945854 0 356400 -22.946007 -22.946007 0.19279596 0.18330964 -0.29977235 0.6948506 -22.946007 0 356500 -22.946007 -22.946007 0.024838449 0.094529829 0.072859323 -0.092873805 -22.946007 0 356600 -22.946008 -22.946008 -0.043108826 -0.10186921 -0.083434858 0.055977589 -22.946008 0 356700 -22.946008 -22.946008 0.00040570213 -0.00037982898 0.0015947523 2.1830885e-06 -22.946008 0 356786 -22.946008 -22.946008 -2.5964992e-06 -7.2483206e-05 2.925874e-05 3.5434968e-05 -22.946008 0 Loop time of 1.04838 on 1 procs for 489 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9458308124 -22.9460075897 -22.9460075897 Force two-norm initial, final = 0.0845028 2.01594e-07 Force max component initial, final = 0.0804528 7.52131e-08 Final line search alpha, max atom move = 0.5 3.76065e-08 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8824 | 0.8824 | 0.8824 | 0.0 | 84.17 Neigh | 0.025763 | 0.025763 | 0.025763 | 0.0 | 2.46 Comm | 0.04764 | 0.04764 | 0.04764 | 0.0 | 4.54 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.07 Other | | 0.09175 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59640 ave 59640 max 59640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59640 Ave neighs/atom = 514.138 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 : 356786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356786 -22.943155 -22.943155 15.013885 -4.8140344 4.4516551 45.404034 -22.943155 0 356800 -22.943206 -22.943206 -0.40501228 5.7596714 -2.4984595 -4.4762487 -22.943206 0 356900 -22.943219 -22.943219 0.24240347 0.45838474 0.26148586 0.0073398036 -22.943219 0 357000 -22.943219 -22.943219 -0.034314964 0.014458415 -0.086169853 -0.031233454 -22.943219 0 357100 -22.943219 -22.943219 0.00085508034 0.0015032202 -0.0091331982 0.010195219 -22.943219 0 357200 -22.943219 -22.943219 0.00082751532 0.00053861486 -0.0023008541 0.0042447852 -22.943219 0 357300 -22.943219 -22.943219 -1.4629755e-05 -4.1461469e-05 -0.00010698157 0.00010455377 -22.943219 0 357400 -22.943219 -22.943219 -2.7628552e-05 -3.7950763e-05 -3.632554e-05 -8.6093522e-06 -22.943219 0 357500 -22.943219 -22.943219 -3.7602934e-09 -3.4084725e-09 1.1357827e-08 -1.9230234e-08 -22.943219 0 357507 -22.943219 -22.943219 2.7262406e-09 -4.2496995e-09 1.5860345e-09 1.0842387e-08 -22.943219 0 Loop time of 2.31479 on 1 procs for 721 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9431549423 -22.9432189713 -22.9432189713 Force two-norm initial, final = 0.0494285 3.29533e-11 Force max component initial, final = 0.0471129 1.12505e-11 Final line search alpha, max atom move = 0.5 5.62523e-12 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9154 | 1.9154 | 1.9154 | 0.0 | 82.75 Neigh | 0.068762 | 0.068762 | 0.068762 | 0.0 | 2.97 Comm | 0.06197 | 0.06197 | 0.06197 | 0.0 | 2.68 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.04 Other | | 0.2674 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59552 ave 59552 max 59552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59552 Ave neighs/atom = 513.379 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357507 -22.942239 -22.942239 5.2608123 -2.0228116 1.9197596 15.885489 -22.942239 0 357600 -22.942247 -22.942247 -0.09850937 0.00022694342 0.012040887 -0.30779594 -22.942247 0 357700 -22.942247 -22.942247 0.0025518149 -0.011741791 0.0067485076 0.012648728 -22.942247 0 357800 -22.942247 -22.942247 0.00092686889 0.011836451 -0.0019213858 -0.0071344581 -22.942247 0 357900 -22.942247 -22.942247 -0.0015537654 -0.0024603874 -0.0020831802 -0.00011772852 -22.942247 0 358000 -22.942247 -22.942247 -0.00094156666 -0.00063206687 -0.00055636462 -0.0016362685 -22.942247 0 358100 -22.942247 -22.942247 1.3688746e-05 0.00038751883 0.00028742457 -0.00063387717 -22.942247 0 358200 -22.942247 -22.942247 3.9456372e-05 5.6601363e-05 4.8633376e-05 1.3134378e-05 -22.942247 0 358227 -22.942247 -22.942247 5.431119e-10 2.0140423e-07 -4.1156286e-08 -1.586186e-07 -22.942247 0 Loop time of 3.73564 on 1 procs for 720 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9422394766 -22.9422473932 -22.9422473932 Force two-norm initial, final = 0.0173637 7.15576e-09 Force max component initial, final = 0.0164852 1.4671e-09 Final line search alpha, max atom move = 0.5 7.3355e-10 Iterations, force evaluations = 720 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1542 | 3.1542 | 3.1542 | 0.0 | 84.44 Neigh | 0.005754 | 0.005754 | 0.005754 | 0.0 | 0.15 Comm | 0.16411 | 0.16411 | 0.16411 | 0.0 | 4.39 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.03 Other | | 0.4104 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59552 ave 59552 max 59552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59552 Ave neighs/atom = 513.379 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 : 358227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358227 -22.943084 -22.943084 -4.615742 1.4491825 -1.4277824 -13.868626 -22.943084 0 358300 -22.94309 -22.94309 -0.025189403 -0.026720326 0.052834928 -0.10168281 -22.94309 0 358400 -22.94309 -22.94309 -0.0068561536 -0.0048453719 -0.0088182027 -0.0069048861 -22.94309 0 358500 -22.94309 -22.94309 -3.3541074e-05 8.467591e-05 -6.6858454e-06 -0.00017861329 -22.94309 0 358558 -22.94309 -22.94309 -0.00020589884 -0.0007280771 0.00015210894 -4.1728372e-05 -22.94309 0 Loop time of 1.10465 on 1 procs for 331 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 = -22.943084462 -22.9430901958 -22.9430901958 Force two-norm initial, final = 0.015046 7.78764e-07 Force max component initial, final = 0.0143927 7.55564e-07 Final line search alpha, max atom move = 1 7.55564e-07 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0126 | 1.0126 | 1.0126 | 0.0 | 91.67 Neigh | 0.0028501 | 0.0028501 | 0.0028501 | 0.0 | 0.26 Comm | 0.019001 | 0.019001 | 0.019001 | 0.0 | 1.72 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.04 Other | | 0.06964 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358558 -22.945697 -22.945697 -13.532484 5.6139588 -4.5524338 -41.658978 -22.945697 0 358600 -22.94575 -22.94575 -1.2976997 1.0573933 2.6912323 -7.6417247 -22.94575 0 358700 -22.945753 -22.945753 -0.39274622 -0.42153963 -0.2058591 -0.55083992 -22.945753 0 358800 -22.945753 -22.945753 -0.01541153 -0.044391231 -0.020680835 0.018837477 -22.945753 0 358900 -22.945753 -22.945753 -0.0032595685 -0.029382294 -0.024639892 0.04424348 -22.945753 0 359000 -22.945753 -22.945753 0.00046882074 1.1689872e-05 0.002362887 -0.00096811466 -22.945753 0 359100 -22.945753 -22.945753 -0.0013799515 -0.0022343926 0.00029293013 -0.0021983921 -22.945753 0 359200 -22.945753 -22.945753 -0.00033447099 -0.00019948151 -0.00058911243 -0.00021481904 -22.945753 0 359264 -22.945753 -22.945753 3.4780465e-08 -7.3768057e-07 1.7854319e-07 6.6347877e-07 -22.945753 0 Loop time of 1.8239 on 1 procs for 706 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9456972531 -22.9457530645 -22.9457530645 Force two-norm initial, final = 0.0455003 2.93662e-08 Force max component initial, final = 0.0432318 5.64874e-09 Final line search alpha, max atom move = 0.5 2.82437e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5279 | 1.5279 | 1.5279 | 0.0 | 83.77 Neigh | 0.009459 | 0.009459 | 0.009459 | 0.0 | 0.52 Comm | 0.072123 | 0.072123 | 0.072123 | 0.0 | 3.95 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.05 Other | | 0.2133 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 359264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359264 -22.950084 -22.950084 -21.995699 8.7254433 -6.6128764 -68.099664 -22.950084 0 359300 -22.950232 -22.950232 -0.36091177 -0.92520691 -1.3580817 1.2005533 -22.950232 0 359400 -22.95024 -22.95024 -0.61293439 0.46345478 -1.2722847 -1.0299732 -22.95024 0 359500 -22.950241 -22.950241 0.4752263 0.53410136 -0.0092393495 0.9008169 -22.950241 0 359600 -22.950241 -22.950241 -0.23799361 -0.56316637 -0.33253054 0.18171608 -22.950241 0 359700 -22.950241 -22.950241 -0.0041774082 -0.02274182 0.017742696 -0.0075330996 -22.950241 0 359800 -22.950241 -22.950241 -0.00070761339 -0.00074072878 -0.0010340182 -0.00034809322 -22.950241 0 359900 -22.950241 -22.950241 -4.2563117e-06 -6.660853e-06 5.2656635e-06 -1.1373746e-05 -22.950241 0 359986 -22.950241 -22.950241 4.9521542e-08 -1.2773607e-08 6.7885881e-08 9.3452352e-08 -22.950241 0 Loop time of 1.12055 on 1 procs for 722 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9500843889 -22.950241163 -22.950241163 Force two-norm initial, final = 0.0743127 4.06702e-10 Force max component initial, final = 0.0706635 9.69711e-11 Final line search alpha, max atom move = 0.5 4.84856e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94805 | 0.94805 | 0.94805 | 0.0 | 84.61 Neigh | 0.014642 | 0.014642 | 0.014642 | 0.0 | 1.31 Comm | 0.038614 | 0.038614 | 0.038614 | 0.0 | 3.45 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.08 Other | | 0.1182 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 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 : 359986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359986 -22.956255 -22.956255 -30.677698 11.181597 -9.2472282 -93.967464 -22.956255 0 360000 -22.956498 -22.956498 -3.978763 -7.803877 -1.4953478 -2.6370641 -22.956498 0 360100 -22.956557 -22.956557 -0.10520768 0.2709206 0.13702597 -0.72356961 -22.956557 0 360200 -22.956557 -22.956557 -0.082964938 -0.014454647 -0.14458544 -0.089854729 -22.956557 0 360300 -22.956557 -22.956557 0.00016820775 0.00020268891 0.00033649911 -3.4564764e-05 -22.956557 0 360400 -22.956557 -22.956557 7.4367611e-05 0.00010923267 -1.3091722e-05 0.00012696189 -22.956557 0 360500 -22.956557 -22.956557 1.4970888e-06 2.4089887e-06 1.9324153e-06 1.4986249e-07 -22.956557 0 360600 -22.956557 -22.956557 7.0775354e-11 4.6719179e-08 -3.6256327e-08 -1.0250527e-08 -22.956557 0 360675 -22.956557 -22.956557 3.7351699e-11 6.8878093e-10 3.1299271e-09 -3.7066529e-09 -22.956557 0 Loop time of 1.93948 on 1 procs for 689 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 = -22.9562553616 -22.9565566953 -22.9565566953 Force two-norm initial, final = 0.102464 5.10758e-12 Force max component initial, final = 0.0974881 3.84556e-12 Final line search alpha, max atom move = 1 3.84556e-12 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6071 | 1.6071 | 1.6071 | 0.0 | 82.87 Neigh | 0.031408 | 0.031408 | 0.031408 | 0.0 | 1.62 Comm | 0.069962 | 0.069962 | 0.069962 | 0.0 | 3.61 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.001189 | 0.001189 | 0.001189 | 0.0 | 0.06 Other | | 0.2296 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 360675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360675 -22.964191 -22.964191 -39.039513 12.992224 -11.945848 -118.16492 -22.964191 0 360700 -22.964638 -22.964638 -6.1464017 -6.6992384 -30.499101 18.759134 -22.964638 0 360800 -22.964676 -22.964676 -0.32582237 -0.41285444 -0.27513313 -0.28947954 -22.964676 0 360900 -22.964677 -22.964677 0.12100262 0.15011457 0.080307875 0.13258542 -22.964677 0 361000 -22.964677 -22.964677 -0.037540986 -0.052740714 0.0089114984 -0.068793742 -22.964677 0 361047 -22.964677 -22.964677 2.411957e-05 1.5448091e-05 3.5400387e-05 2.1510231e-05 -22.964677 0 Loop time of 1.0323 on 1 procs for 372 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.964190571 -22.9646766451 -22.9646766451 Force two-norm initial, final = 0.128776 9.69076e-07 Force max component initial, final = 0.122563 1.82183e-07 Final line search alpha, max atom move = 0.5 9.10916e-08 Iterations, force evaluations = 372 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81612 | 0.81612 | 0.81612 | 0.0 | 79.06 Neigh | 0.049484 | 0.049484 | 0.049484 | 0.0 | 4.79 Comm | 0.07315 | 0.07315 | 0.07315 | 0.0 | 7.09 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.06 Other | | 0.09286 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 361047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361047 -22.973806 -22.973806 -45.313446 16.02727 -13.722261 -138.24535 -22.973806 0 361100 -22.974473 -22.974473 -2.979533 -0.87416206 -5.1393766 -2.9250604 -22.974473 0 361200 -22.974493 -22.974493 -0.040633945 -0.066728927 -0.028198196 -0.026974712 -22.974493 0 361300 -22.974493 -22.974493 0.18572928 0.15168505 0.27798593 0.12751687 -22.974493 0 361400 -22.974493 -22.974493 6.3789875e-05 -0.00011365951 -0.003927092 0.0042321211 -22.974493 0 361409 -22.974493 -22.974493 0.00020548865 0.00023795108 0.00016096745 0.00021754743 -22.974493 0 Loop time of 1.07613 on 1 procs for 362 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9738061672 -22.9744927718 -22.9744927718 Force two-norm initial, final = 0.150845 1.37051e-06 Force max component initial, final = 0.143348 3.03351e-07 Final line search alpha, max atom move = 0.5 1.51675e-07 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85294 | 0.85294 | 0.85294 | 0.0 | 79.26 Neigh | 0.076311 | 0.076311 | 0.076311 | 0.0 | 7.09 Comm | 0.05579 | 0.05579 | 0.05579 | 0.0 | 5.18 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.05 Other | | 0.09044 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 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 : 361409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361409 -22.98486 -22.98486 -50.827985 17.675141 -15.572309 -154.58679 -22.98486 0 361500 -22.985718 -22.985718 1.7798066 -0.82940158 5.9112441 0.25757722 -22.985718 0 361600 -22.985738 -22.985738 0.33117696 -0.65435631 0.88236209 0.76552509 -22.985738 0 361700 -22.985739 -22.985739 0.055100331 -0.0039195098 0.0047207346 0.16449977 -22.985739 0 361800 -22.985739 -22.985739 -0.0054315656 0.012100623 0.017662467 -0.046057787 -22.985739 0 361900 -22.985739 -22.985739 0.0060751588 0.0054557597 0.0047290415 0.0080406751 -22.985739 0 362000 -22.985739 -22.985739 -0.0021733005 -0.0072737935 -0.0059604594 0.0067143514 -22.985739 0 362034 -22.985739 -22.985739 0.00023556952 -9.0434162e-05 -0.00027081036 0.0010679531 -22.985739 0 Loop time of 1.50715 on 1 procs for 625 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 = -22.9848604328 -22.9857386133 -22.9857386133 Force two-norm initial, final = 0.16872 1.20421e-06 Force max component initial, final = 0.160237 1.10703e-06 Final line search alpha, max atom move = 1 1.10703e-06 Iterations, force evaluations = 625 1249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2584 | 1.2584 | 1.2584 | 0.0 | 83.49 Neigh | 0.05565 | 0.05565 | 0.05565 | 0.0 | 3.69 Comm | 0.051816 | 0.051816 | 0.051816 | 0.0 | 3.44 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.06 Other | | 0.1403 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 362034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362034 -22.996879 -22.996879 -55.286166 17.535208 -18.723082 -164.67062 -22.996879 0 362100 -22.997856 -22.997856 5.8695509 6.1889305 -1.6907782 13.110501 -22.997856 0 362200 -22.997881 -22.997881 0.072480795 0.29535241 -0.034223427 -0.043686595 -22.997881 0 362300 -22.997881 -22.997881 0.00036420293 0.0029570817 -0.0051181242 0.0032536513 -22.997881 0 362400 -22.997881 -22.997881 -0.00019220607 0.0013012201 -0.0016639685 -0.00021386981 -22.997881 0 362500 -22.997881 -22.997881 -0.00022318815 -0.00019578515 -0.00030708365 -0.00016669565 -22.997881 0 362600 -22.997881 -22.997881 -3.2628706e-05 -3.1408769e-05 -3.7710976e-05 -2.8766374e-05 -22.997881 0 362700 -22.997881 -22.997881 -1.1914935e-05 -7.1960849e-06 -1.2116691e-05 -1.6432028e-05 -22.997881 0 362740 -22.997881 -22.997881 2.596613e-08 -3.5607934e-07 -7.9015288e-07 1.2241306e-06 -22.997881 0 Loop time of 1.47629 on 1 procs for 706 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9968790635 -22.9978807871 -22.9978807871 Force two-norm initial, final = 0.179778 1.49963e-08 Force max component initial, final = 0.170624 2.94946e-09 Final line search alpha, max atom move = 0.5 1.47473e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2218 | 1.2218 | 1.2218 | 0.0 | 82.76 Neigh | 0.039203 | 0.039203 | 0.039203 | 0.0 | 2.66 Comm | 0.062523 | 0.062523 | 0.062523 | 0.0 | 4.24 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.07 Other | | 0.1516 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 362740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362740 -23.008955 -23.008955 -53.770327 17.806999 -19.154075 -159.9639 -23.008955 0 362800 -23.0099 -23.0099 0.42052384 1.1667398 2.7121074 -2.6172757 -23.0099 0 362900 -23.00992 -23.00992 0.3727936 0.12765096 0.6196418 0.37108805 -23.00992 0 363000 -23.00992 -23.00992 0.010114825 0.010458734 0.012246619 0.0076391223 -23.00992 0 363100 -23.00992 -23.00992 0.0156541 0.021564219 -0.001222525 0.026620605 -23.00992 0 363200 -23.00992 -23.00992 0.00084561892 4.3032415e-05 0.0013794852 0.0011143391 -23.00992 0 363300 -23.00992 -23.00992 6.7336521e-05 -6.7526621e-05 0.00022161144 4.7924743e-05 -23.00992 0 363400 -23.00992 -23.00992 6.8338564e-06 -1.2386249e-05 -2.6843463e-05 5.9731282e-05 -23.00992 0 363458 -23.00992 -23.00992 1.8330291e-07 3.7109728e-07 2.1199162e-07 -3.3180164e-08 -23.00992 0 Loop time of 1.50657 on 1 procs for 718 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0089548414 -23.0099203524 -23.0099203524 Force two-norm initial, final = 0.174977 2.68608e-09 Force max component initial, final = 0.16568 5.03585e-10 Final line search alpha, max atom move = 0.5 2.51793e-10 Iterations, force evaluations = 718 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2808 | 1.2808 | 1.2808 | 0.0 | 85.01 Neigh | 0.047462 | 0.047462 | 0.047462 | 0.0 | 3.15 Comm | 0.0437 | 0.0437 | 0.0437 | 0.0 | 2.90 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.06 Other | | 0.1334 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 363458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363458 -23.019592 -23.019592 -47.494104 15.672541 -18.94501 -139.20984 -23.019592 0 363500 -23.020274 -23.020274 -3.4404484 5.0501797 -9.3749546 -5.9965704 -23.020274 0 363600 -23.020313 -23.020313 -0.72341637 -0.96089259 0.58609903 -1.7954555 -23.020313 0 363700 -23.020314 -23.020314 0.086645345 -0.26421886 0.37800245 0.14615245 -23.020314 0 363800 -23.020314 -23.020314 0.14876495 0.47144348 -0.068718157 0.043569537 -23.020314 0 363900 -23.020314 -23.020314 0.020127343 -0.0045959414 -0.036384995 0.10136296 -23.020314 0 364000 -23.020314 -23.020314 0.00078327224 0.0056831843 -0.00067026489 -0.0026631027 -23.020314 0 364100 -23.020314 -23.020314 4.9454208e-05 -5.6407298e-05 0.0002116007 -6.830784e-06 -23.020314 0 364200 -23.020314 -23.020314 3.4684854e-06 -1.0288969e-05 2.2959602e-05 -2.2651764e-06 -23.020314 0 364300 -23.020314 -23.020314 -3.3029377e-07 -6.387777e-08 -8.1135489e-07 -1.1564865e-07 -23.020314 0 364400 -23.020314 -23.020314 4.7659128e-07 5.2425854e-07 4.7136702e-07 4.3414826e-07 -23.020314 0 364500 -23.020314 -23.020314 -3.1274777e-08 -2.9032877e-08 -1.7906048e-08 -4.6885406e-08 -23.020314 0 364527 -23.020314 -23.020314 3.4888116e-10 1.7270903e-09 8.7692471e-10 -1.5573715e-09 -23.020314 0 Loop time of 3.57057 on 1 procs for 1069 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 = -23.0195923422 -23.0203137958 -23.0203137958 Force two-norm initial, final = 0.152517 8.93228e-12 Force max component initial, final = 0.144129 1.78727e-12 Final line search alpha, max atom move = 1 1.78727e-12 Iterations, force evaluations = 1069 2137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0016 | 3.0016 | 3.0016 | 0.0 | 84.07 Neigh | 0.045642 | 0.045642 | 0.045642 | 0.0 | 1.28 Comm | 0.074697 | 0.074697 | 0.074697 | 0.0 | 2.09 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.0015991 | 0.0015991 | 0.0015991 | 0.0 | 0.04 Other | | 0.4467 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 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 : 364527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364527 -23.026779 -23.026779 -30.291203 14.291776 -15.212248 -89.953136 -23.026779 0 364600 -23.027082 -23.027082 -8.5631651 -10.546842 -5.9219987 -9.2206541 -23.027082 0 364700 -23.027086 -23.027086 0.013345487 -0.17257654 0.15290546 0.059707543 -23.027086 0 364800 -23.027086 -23.027086 0.088462787 0.27372299 0.21389285 -0.22222748 -23.027086 0 364900 -23.027086 -23.027086 0.011130422 -0.050767525 0.027687256 0.056471534 -23.027086 0 365000 -23.027086 -23.027086 0.00021517062 0.00027485363 0.00020600064 0.0001646576 -23.027086 0 365063 -23.027086 -23.027086 -4.0477771e-07 7.1953924e-07 -1.7589492e-06 -1.7492314e-07 -23.027086 0 Loop time of 1.17257 on 1 procs for 536 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 = -23.0267790895 -23.0270863566 -23.0270863566 Force two-norm initial, final = 0.0997437 1.98184e-09 Force max component initial, final = 0.0931016 1.82029e-09 Final line search alpha, max atom move = 1 1.82029e-09 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94091 | 0.94091 | 0.94091 | 0.0 | 80.24 Neigh | 0.043536 | 0.043536 | 0.043536 | 0.0 | 3.71 Comm | 0.069095 | 0.069095 | 0.069095 | 0.0 | 5.89 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.07 Other | | 0.118 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 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 : 365063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365063 -23.028456 -23.028456 -6.3206514 9.7675915 -9.1784951 -19.551051 -23.028456 0 365100 -23.02847 -23.02847 -0.17390913 -0.89587253 0.69706039 -0.32291524 -23.02847 0 365200 -23.028471 -23.028471 0.0055570988 0.59823521 -0.060031879 -0.52153204 -23.028471 0 365300 -23.028471 -23.028471 0.03087791 0.030437604 -0.12644459 0.18864072 -23.028471 0 365400 -23.028471 -23.028471 -0.034176118 -0.029356769 0.025199061 -0.098370646 -23.028471 0 365500 -23.028471 -23.028471 -0.00020870057 -0.0014778421 0.0023331486 -0.0014814083 -23.028471 0 365600 -23.028471 -23.028471 0.00015585069 0.00023865862 3.1949146e-05 0.00019694431 -23.028471 0 365700 -23.028471 -23.028471 -2.6604001e-06 -3.7714585e-06 -3.2180711e-06 -9.9167073e-07 -23.028471 0 365769 -23.028471 -23.028471 3.5239097e-09 1.2492851e-08 5.0632675e-08 -5.2553796e-08 -23.028471 0 Loop time of 2.03177 on 1 procs for 706 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0284564809 -23.0284709155 -23.0284709155 Force two-norm initial, final = 0.0253039 4.40107e-10 Force max component initial, final = 0.0202314 7.90323e-11 Final line search alpha, max atom move = 0.5 3.95161e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7425 | 1.7425 | 1.7425 | 0.0 | 85.76 Neigh | 0.0069661 | 0.0069661 | 0.0069661 | 0.0 | 0.34 Comm | 0.06547 | 0.06547 | 0.06547 | 0.0 | 3.22 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0012012 | 0.0012012 | 0.0012012 | 0.0 | 0.06 Other | | 0.2154 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365769 -23.023732 -23.023732 22.538861 4.4437876 -1.5454945 64.718291 -23.023732 0 365800 -23.023866 -23.023866 1.9060136 4.7560823 4.1384319 -3.1764735 -23.023866 0 365900 -23.023874 -23.023874 0.022467688 0.040213461 0.076731415 -0.049541813 -23.023874 0 366000 -23.023875 -23.023875 0.077105389 0.061075619 0.10944454 0.060796013 -23.023875 0 366100 -23.023875 -23.023875 0.0036366349 0.013842396 0.0032664781 -0.0061989692 -23.023875 0 366138 -23.023875 -23.023875 -1.3605119e-05 6.0402262e-05 -8.7122016e-05 -1.4095603e-05 -23.023875 0 Loop time of 0.919533 on 1 procs for 369 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0237315939 -23.0238748117 -23.0238748117 Force two-norm initial, final = 0.0702012 1.18447e-06 Force max component initial, final = 0.0669676 2.5618e-07 Final line search alpha, max atom move = 0.5 1.2809e-07 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75455 | 0.75455 | 0.75455 | 0.0 | 82.06 Neigh | 0.0345 | 0.0345 | 0.0345 | 0.0 | 3.75 Comm | 0.034706 | 0.034706 | 0.034706 | 0.0 | 3.77 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.06 Other | | 0.09509 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366138 -23.013643 -23.013643 48.596476 -1.5821814 6.1228849 141.24872 -23.013643 0 366200 -23.014285 -23.014285 -0.73079511 -2.1806342 -0.89720881 0.88545771 -23.014285 0 366300 -23.014296 -23.014296 0.059823695 -0.054692239 0.13935916 0.094804161 -23.014296 0 366400 -23.014296 -23.014296 -0.063968702 0.17679428 -0.1430348 -0.22566559 -23.014296 0 366500 -23.014296 -23.014296 1.8045304e-05 -0.00079968856 0.00123231 -0.00037848549 -23.014296 0 366600 -23.014296 -23.014296 -0.00089518075 -0.00096901402 -6.9853099e-05 -0.0016466751 -23.014296 0 366700 -23.014296 -23.014296 -0.00011253967 -0.00037447312 -5.4597925e-05 9.1452044e-05 -23.014296 0 366800 -23.014296 -23.014296 4.818229e-05 -7.5614345e-06 2.637167e-05 0.00012573663 -23.014296 0 366850 -23.014296 -23.014296 -3.3833344e-07 -7.3832253e-07 7.9849261e-07 -1.0751704e-06 -23.014296 0 Loop time of 2.00731 on 1 procs for 712 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0136430763 -23.0142960967 -23.0142960967 Force two-norm initial, final = 0.153006 3.36342e-08 Force max component initial, final = 0.146178 9.40843e-09 Final line search alpha, max atom move = 0.5 4.70421e-09 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6501 | 1.6501 | 1.6501 | 0.0 | 82.20 Neigh | 0.045419 | 0.045419 | 0.045419 | 0.0 | 2.26 Comm | 0.05769 | 0.05769 | 0.05769 | 0.0 | 2.87 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.01 Modify | 0.001544 | 0.001544 | 0.001544 | 0.0 | 0.08 Other | | 0.2523 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 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 : 366850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366850 -23.000514 -23.000514 65.69516 -9.1397229 11.043706 195.1815 -23.000514 0 366900 -23.00165 -23.00165 -0.79685741 4.7503632 -3.8085894 -3.332346 -23.00165 0 367000 -23.001686 -23.001686 -1.4989096 -1.8502552 -3.1924814 0.5460079 -23.001686 0 367100 -23.001687 -23.001687 -0.008706211 0.3086551 0.24671909 -0.58149282 -23.001687 0 367200 -23.001687 -23.001687 -0.00029929176 -0.032327369 -0.0067289766 0.03815847 -23.001687 0 367300 -23.001687 -23.001687 -0.012415627 -0.0041790359 -0.023237013 -0.0098308317 -23.001687 0 367400 -23.001687 -23.001687 0.0017766975 0.0050648372 -0.0029629032 0.0032281585 -23.001687 0 367500 -23.001687 -23.001687 0.0030817366 0.0035882321 0.0046152491 0.0010417285 -23.001687 0 367556 -23.001687 -23.001687 -5.1972267e-06 2.1669472e-05 -2.328884e-06 -3.4932268e-05 -23.001687 0 Loop time of 2.02 on 1 procs for 706 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0005139103 -23.0016866912 -23.0016866912 Force two-norm initial, final = 0.211528 7.84392e-07 Force max component initial, final = 0.202051 1.7359e-07 Final line search alpha, max atom move = 0.5 8.67949e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6947 | 1.6947 | 1.6947 | 0.0 | 83.90 Neigh | 0.069984 | 0.069984 | 0.069984 | 0.0 | 3.46 Comm | 0.062203 | 0.062203 | 0.062203 | 0.0 | 3.08 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.01 Modify | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 0.06 Other | | 0.1917 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 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 : 367556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367556 -22.986526 -22.986526 73.494699 -11.891831 13.48412 218.89181 -22.986526 0 367600 -22.987893 -22.987893 -7.1405956 1.9041411 -1.6292888 -21.696639 -22.987893 0 367700 -22.987959 -22.987959 0.15636912 -0.50233605 0.63633466 0.33510875 -22.987959 0 367800 -22.98796 -22.98796 -0.010500128 -0.016032206 -0.006999589 -0.0084685893 -22.98796 0 367900 -22.98796 -22.98796 -0.0008170994 -0.00039892618 -0.00083746165 -0.0012149104 -22.98796 0 368000 -22.98796 -22.98796 0.00011389263 -5.0141282e-05 7.7871107e-05 0.00031394807 -22.98796 0 368100 -22.98796 -22.98796 3.5105578e-05 3.8633316e-05 2.0682531e-05 4.6000888e-05 -22.98796 0 368200 -22.98796 -22.98796 1.3814722e-07 2.9364942e-07 1.262589e-07 -5.4666614e-09 -22.98796 0 368300 -22.98796 -22.98796 8.556159e-09 -3.5542675e-09 6.2122331e-09 2.3010511e-08 -22.98796 0 368400 -22.98796 -22.98796 1.1721724e-09 2.5467167e-10 2.1492011e-09 1.1126445e-09 -22.98796 0 368423 -22.98796 -22.98796 -7.5746599e-10 -1.0996526e-09 -2.4380703e-10 -9.2893831e-10 -22.98796 0 Loop time of 2.31511 on 1 procs for 867 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 = -22.986526092 -22.9879595718 -22.9879595718 Force two-norm initial, final = 0.237273 1.55488e-12 Force max component initial, final = 0.226685 1.13947e-12 Final line search alpha, max atom move = 1 1.13947e-12 Iterations, force evaluations = 867 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.921 | 1.921 | 1.921 | 0.0 | 82.98 Neigh | 0.060202 | 0.060202 | 0.060202 | 0.0 | 2.60 Comm | 0.063411 | 0.063411 | 0.063411 | 0.0 | 2.74 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.0011978 | 0.0011978 | 0.0011978 | 0.0 | 0.05 Other | | 0.269 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 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 : 368423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368423 -22.973108 -22.973108 71.725231 -16.603769 13.493536 218.28592 -22.973108 0 368500 -22.974499 -22.974499 -11.123738 -9.9420684 -3.0226043 -20.406542 -22.974499 0 368600 -22.974515 -22.974515 -0.12764267 -0.14074703 -0.085739559 -0.15644142 -22.974515 0 368700 -22.974515 -22.974515 0.0058882959 0.030143566 0.033555535 -0.046034214 -22.974515 0 368800 -22.974515 -22.974515 -0.0010962187 -0.0001066235 -0.00013726403 -0.0030447687 -22.974515 0 368900 -22.974515 -22.974515 0.00070236176 -0.0076698523 0.01045006 -0.0006731229 -22.974515 0 369000 -22.974515 -22.974515 -0.00043186259 -0.00077864982 0.00024898176 -0.00076591972 -22.974515 0 369100 -22.974515 -22.974515 0.00087349837 0.0010887434 0.0012093402 0.00032241144 -22.974515 0 369136 -22.974515 -22.974515 7.945868e-06 2.7940584e-06 1.829714e-05 2.746406e-06 -22.974515 0 Loop time of 2.18106 on 1 procs for 713 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9731078851 -22.9745148977 -22.9745148977 Force two-norm initial, final = 0.236858 3.32919e-07 Force max component initial, final = 0.22616 7.24662e-08 Final line search alpha, max atom move = 0.5 3.62331e-08 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7871 | 1.7871 | 1.7871 | 0.0 | 81.94 Neigh | 0.074128 | 0.074128 | 0.074128 | 0.0 | 3.40 Comm | 0.074666 | 0.074666 | 0.074666 | 0.0 | 3.42 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.04 Other | | 0.2441 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59694 ave 59694 max 59694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59694 Ave neighs/atom = 514.603 Neighbor list builds = 37 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 : 369136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369136 -22.960999 -22.960999 68.179053 -15.998709 14.2927 206.24317 -22.960999 0 369200 -22.962204 -22.962204 0.17508838 0.23308397 0.19915439 0.093026796 -22.962204 0 369300 -22.96222 -22.96222 0.15046721 0.83141615 0.0099162131 -0.38993072 -22.96222 0 369400 -22.96222 -22.96222 0.10783021 -0.014101732 0.54041362 -0.20282128 -22.96222 0 369500 -22.96222 -22.96222 0.0033686842 -0.0049900511 0.013900362 0.0011957421 -22.96222 0 369591 -22.96222 -22.96222 -9.8748773e-06 9.8190077e-05 -0.00021300507 8.5190357e-05 -22.96222 0 Loop time of 1.48303 on 1 procs for 455 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9609990722 -22.9622200613 -22.9622200613 Force two-norm initial, final = 0.223571 1.37922e-06 Force max component initial, final = 0.21378 2.80663e-07 Final line search alpha, max atom move = 0.5 1.40331e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2789 | 1.2789 | 1.2789 | 0.0 | 86.24 Neigh | 0.043444 | 0.043444 | 0.043444 | 0.0 | 2.93 Comm | 0.065526 | 0.065526 | 0.065526 | 0.0 | 4.42 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.04 Other | | 0.09446 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59681 ave 59681 max 59681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59681 Ave neighs/atom = 514.491 Neighbor list builds = 23 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369591 -22.950571 -22.950571 58.078816 -16.159125 11.511409 178.88416 -22.950571 0 369600 -22.951282 -22.951282 -46.847998 38.966105 -138.77796 -40.73214 -22.951282 0 369700 -22.95151 -22.95151 1.3338795 1.9722389 1.1747306 0.85466892 -22.95151 0 369800 -22.951511 -22.951511 0.043487227 -0.033490602 0.057640645 0.10631164 -22.951511 0 369900 -22.951511 -22.951511 -0.0072916345 -0.0070705038 -0.0062191122 -0.0085852876 -22.951511 0 369969 -22.951511 -22.951511 1.4617873e-07 1.769897e-06 -3.0973763e-07 -1.0216232e-06 -22.951511 0 Loop time of 0.923584 on 1 procs for 378 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9505710002 -22.9515106117 -22.9515106117 Force two-norm initial, final = 0.194173 1.33652e-07 Force max component initial, final = 0.185504 3.38357e-08 Final line search alpha, max atom move = 0.5 1.69178e-08 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72744 | 0.72744 | 0.72744 | 0.0 | 78.76 Neigh | 0.062878 | 0.062878 | 0.062878 | 0.0 | 6.81 Comm | 0.021858 | 0.021858 | 0.021858 | 0.0 | 2.37 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.05 Other | | 0.1108 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59695 ave 59695 max 59695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59695 Ave neighs/atom = 514.612 Neighbor list builds = 33 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 : 369969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369969 -22.941897 -22.941897 49.355673 -14.513992 9.8091435 152.77187 -22.941897 0 370000 -22.942533 -22.942533 -6.2276192 17.749799 -12.496306 -23.93635 -22.942533 0 370100 -22.94257 -22.94257 -1.0715909 -1.6187911 0.26958187 -1.8655635 -22.94257 0 370200 -22.942572 -22.942572 0.19576622 0.63192464 0.23293103 -0.277557 -22.942572 0 370300 -22.942572 -22.942572 -0.048806804 0.17404212 0.049494818 -0.36995735 -22.942572 0 370400 -22.942572 -22.942572 -0.0014462103 0.014439901 -0.013189883 -0.005588649 -22.942572 0 370500 -22.942572 -22.942572 -0.00075997405 0.00011458497 -0.0029981519 0.00060364476 -22.942572 0 370600 -22.942572 -22.942572 -2.1081908e-05 4.1627193e-07 -4.6196933e-05 -1.7465063e-05 -22.942572 0 370663 -22.942572 -22.942572 3.7234264e-07 -2.539452e-06 4.0857093e-06 -4.2922932e-07 -22.942572 0 Loop time of 2.16616 on 1 procs for 694 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 = -22.9418972615 -22.9425719792 -22.9425719792 Force two-norm initial, final = 0.16566 5.1214e-09 Force max component initial, final = 0.158488 4.23989e-09 Final line search alpha, max atom move = 1 4.23989e-09 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8463 | 1.8463 | 1.8463 | 0.0 | 85.23 Neigh | 0.042047 | 0.042047 | 0.042047 | 0.0 | 1.94 Comm | 0.091062 | 0.091062 | 0.091062 | 0.0 | 4.20 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.04 Other | | 0.1858 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 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 : 370663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370663 -22.935013 -22.935013 38.804392 -11.827372 7.6156565 120.62489 -22.935013 0 370700 -22.935421 -22.935421 1.193919 -0.58871942 2.5454357 1.6250407 -22.935421 0 370800 -22.935445 -22.935445 -0.13847953 -0.17526085 -0.5428588 0.30268105 -22.935445 0 370900 -22.935445 -22.935445 -0.0180243 0.00053826315 0.021153945 -0.075765109 -22.935445 0 371000 -22.935445 -22.935445 -0.025671558 -0.011232919 -0.061029377 -0.0047523797 -22.935445 0 371100 -22.935445 -22.935445 -0.0010468798 0.0023871415 -0.0054280946 -9.9686388e-05 -22.935445 0 371200 -22.935445 -22.935445 0.0010124463 0.0018177249 -5.4375059e-05 0.001273989 -22.935445 0 371213 -22.935445 -22.935445 -0.00085554736 -0.0011450303 -0.00058937117 -0.00083224057 -22.935445 0 Loop time of 1.72009 on 1 procs for 550 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 = -22.9350125037 -22.9354447822 -22.9354447822 Force two-norm initial, final = 0.130897 1.62107e-06 Force max component initial, final = 0.125181 1.18865e-06 Final line search alpha, max atom move = 1 1.18865e-06 Iterations, force evaluations = 550 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4014 | 1.4014 | 1.4014 | 0.0 | 81.47 Neigh | 0.039292 | 0.039292 | 0.039292 | 0.0 | 2.28 Comm | 0.080604 | 0.080604 | 0.080604 | 0.0 | 4.69 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.04 Other | | 0.198 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59592 ave 59592 max 59592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59592 Ave neighs/atom = 513.724 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 : 371213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371213 -22.929881 -22.929881 28.130837 -10.508556 5.2491018 89.651966 -22.929881 0 371300 -22.930122 -22.930122 1.5429796 2.3949506 1.0919591 1.1420291 -22.930122 0 371400 -22.930124 -22.930124 0.64557569 0.7285908 0.4230115 0.78512477 -22.930124 0 371500 -22.930124 -22.930124 -0.15867653 -0.43518363 -0.090944274 0.050098317 -22.930124 0 371600 -22.930124 -22.930124 -0.0063088711 0.034468888 -0.062169464 0.0087739625 -22.930124 0 371700 -22.930124 -22.930124 0.0074628422 0.015228702 0.0046281456 0.0025316788 -22.930124 0 371800 -22.930124 -22.930124 0.00055481474 0.00044812219 0.0018017329 -0.00058541085 -22.930124 0 371900 -22.930124 -22.930124 0.00020022394 8.1104145e-05 0.00069824182 -0.00017867415 -22.930124 0 372000 -22.930124 -22.930124 2.9283542e-06 3.7384489e-06 9.9486289e-06 -4.9020151e-06 -22.930124 0 372100 -22.930124 -22.930124 -5.0822003e-06 -6.3005185e-06 -5.752482e-06 -3.1936004e-06 -22.930124 0 372200 -22.930124 -22.930124 1.3092274e-07 1.7046237e-07 1.6922142e-07 5.3084418e-08 -22.930124 0 372300 -22.930124 -22.930124 -3.8489904e-09 -3.3923633e-08 2.9349352e-08 -6.9726898e-09 -22.930124 0 372366 -22.930124 -22.930124 -1.7225228e-09 -2.1375758e-09 -1.3178258e-09 -1.7121668e-09 -22.930124 0 Loop time of 3.20233 on 1 procs for 1153 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 = -22.9298814648 -22.9301238585 -22.9301238585 Force two-norm initial, final = 0.0974366 4.53794e-12 Force max component initial, final = 0.0930645 2.21946e-12 Final line search alpha, max atom move = 1 2.21946e-12 Iterations, force evaluations = 1153 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7428 | 2.7428 | 2.7428 | 0.0 | 85.65 Neigh | 0.035538 | 0.035538 | 0.035538 | 0.0 | 1.11 Comm | 0.16105 | 0.16105 | 0.16105 | 0.0 | 5.03 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.01 Modify | 0.0013533 | 0.0013533 | 0.0013533 | 0.0 | 0.04 Other | | 0.2612 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59520 ave 59520 max 59520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59520 Ave neighs/atom = 513.103 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 : 372366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372366 -22.926473 -22.926473 18.948467 -6.8025987 3.791706 59.856294 -22.926473 0 372400 -22.926576 -22.926576 1.6407731 -0.058055963 2.1242881 2.8560871 -22.926576 0 372500 -22.926581 -22.926581 -0.28629791 -1.3790908 0.18068332 0.33951376 -22.926581 0 372600 -22.926582 -22.926582 0.26841882 -0.3632179 0.74534999 0.42312438 -22.926582 0 372700 -22.926582 -22.926582 0.022287922 -0.30474063 0.42766112 -0.056056723 -22.926582 0 372800 -22.926582 -22.926582 -0.00061705945 -0.00042105696 -0.0011081334 -0.00032198799 -22.926582 0 372900 -22.926582 -22.926582 -8.8326841e-05 0.0013767177 6.3030723e-05 -0.001704729 -22.926582 0 373000 -22.926582 -22.926582 -0.00052616747 -0.00048779758 -5.5234676e-05 -0.0010354702 -22.926582 0 373100 -22.926582 -22.926582 7.5213329e-06 -2.0086175e-05 -2.3637967e-05 6.6288141e-05 -22.926582 0 373200 -22.926582 -22.926582 -8.6303121e-06 -2.5271145e-05 -2.3492701e-05 2.287291e-05 -22.926582 0 373300 -22.926582 -22.926582 -5.0754346e-07 -4.866563e-07 -5.3391654e-07 -5.0205753e-07 -22.926582 0 373400 -22.926582 -22.926582 -2.4032253e-10 -1.4501092e-09 -3.7640516e-10 1.1055467e-09 -22.926582 0 373500 -22.926582 -22.926582 1.5212496e-10 4.5548184e-11 -5.8738193e-10 9.9820862e-10 -22.926582 0 373511 -22.926582 -22.926582 -1.1152902e-09 -4.9360385e-09 2.3157866e-09 -7.2561884e-10 -22.926582 0 Loop time of 2.87288 on 1 procs for 1145 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 = -22.9264730345 -22.9265823526 -22.9265823526 Force two-norm initial, final = 0.0650062 5.80745e-12 Force max component initial, final = 0.0621476 5.12581e-12 Final line search alpha, max atom move = 1 5.12581e-12 Iterations, force evaluations = 1145 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3935 | 2.3935 | 2.3935 | 0.0 | 83.32 Neigh | 0.035352 | 0.035352 | 0.035352 | 0.0 | 1.23 Comm | 0.10767 | 0.10767 | 0.10767 | 0.0 | 3.75 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.01 Modify | 0.0014517 | 0.0014517 | 0.0014517 | 0.0 | 0.05 Other | | 0.3345 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59504 ave 59504 max 59504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59504 Ave neighs/atom = 512.966 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 : 373511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373511 -22.924766 -22.924766 9.8562029 -2.4964766 1.8790025 30.186083 -22.924766 0 373600 -22.924793 -22.924793 -1.5227279 -1.137411 -1.2996512 -2.1311215 -22.924793 0 373700 -22.924794 -22.924794 -0.18179451 0.10195253 -0.21808539 -0.42925067 -22.924794 0 373800 -22.924794 -22.924794 -0.03255925 0.050508191 -0.078470161 -0.06971578 -22.924794 0 373900 -22.924794 -22.924794 0.013831315 -0.066361263 0.037717444 0.070137763 -22.924794 0 374000 -22.924794 -22.924794 -0.00056613664 -0.012171154 0.0048811174 0.0055916265 -22.924794 0 374100 -22.924794 -22.924794 -0.00022228711 -0.00053422146 1.7329359e-06 -0.0001343728 -22.924794 0 374200 -22.924794 -22.924794 -1.0903006e-05 -1.0958763e-05 7.9903907e-06 -2.9740646e-05 -22.924794 0 374217 -22.924794 -22.924794 4.5905585e-09 -4.7890705e-07 3.2769034e-07 1.6498839e-07 -22.924794 0 Loop time of 1.97185 on 1 procs for 706 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9247658494 -22.9247939308 -22.9247939308 Force two-norm initial, final = 0.0326852 5.31562e-09 Force max component initial, final = 0.0313462 1.41429e-09 Final line search alpha, max atom move = 0.5 7.07145e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6563 | 1.6563 | 1.6563 | 0.0 | 84.00 Neigh | 0.006753 | 0.006753 | 0.006753 | 0.0 | 0.34 Comm | 0.044531 | 0.044531 | 0.044531 | 0.0 | 2.26 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.05 Other | | 0.263 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59480 ave 59480 max 59480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59480 Ave neighs/atom = 512.759 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 : 374217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374217 -22.924736 -22.924736 0.1546938 -0.33501639 0.29514183 0.50395595 -22.924736 0 374300 -22.924736 -22.924736 0.003386045 0.007098482 -0.0003254903 0.0033851434 -22.924736 0 374400 -22.924736 -22.924736 0.00078783138 0.0022240322 -3.9689086e-05 0.00017915105 -22.924736 0 374431 -22.924736 -22.924736 -0.00031192322 -0.00081827198 -1.7323102e-05 -0.00010017457 -22.924736 0 Loop time of 0.55367 on 1 procs for 214 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 = -22.9247357663 -22.9247357949 -22.9247357949 Force two-norm initial, final = 0.0007638 8.70238e-07 Force max component initial, final = 0.000523363 8.49786e-07 Final line search alpha, max atom move = 1 8.49786e-07 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46056 | 0.46056 | 0.46056 | 0.0 | 83.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015491 | 0.015491 | 0.015491 | 0.0 | 2.80 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.08 Other | | 0.07713 | | | 13.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59461 ave 59461 max 59461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59461 Ave neighs/atom = 512.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374431 -22.926396 -22.926396 -8.2538796 3.7241948 -1.6409799 -26.844854 -22.926396 0 374500 -22.926419 -22.926419 0.50115934 -0.43689243 0.56066109 1.3797094 -22.926419 0 374600 -22.926419 -22.926419 -0.011739017 -0.52200225 0.18732548 0.29945973 -22.926419 0 374700 -22.926419 -22.926419 0.1147814 -0.018866106 0.26287334 0.10033696 -22.926419 0 374800 -22.926419 -22.926419 0.1332338 0.13036308 0.21339394 0.055944391 -22.926419 0 374855 -22.926419 -22.926419 1.26447e-05 -8.6408316e-06 -7.4562427e-05 0.00012113736 -22.926419 0 Loop time of 1.05469 on 1 procs for 424 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9263959477 -22.9264192305 -22.9264192305 Force two-norm initial, final = 0.0292483 1.0611e-06 Force max component initial, final = 0.0278787 2.05814e-07 Final line search alpha, max atom move = 0.5 1.02907e-07 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90404 | 0.90404 | 0.90404 | 0.0 | 85.72 Neigh | 0.0049837 | 0.0049837 | 0.0049837 | 0.0 | 0.47 Comm | 0.028959 | 0.028959 | 0.028959 | 0.0 | 2.75 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.01 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.07 Other | | 0.1159 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 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 : 374855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374855 -22.929745 -22.929745 -17.142703 6.2746486 -3.3049008 -54.397856 -22.929745 0 374900 -22.929838 -22.929838 -0.30298895 -2.043768 2.011062 -0.87626083 -22.929838 0 375000 -22.929842 -22.929842 -0.0046366507 -0.00076076001 0.071175539 -0.084324731 -22.929842 0 375100 -22.929842 -22.929842 -0.006573323 -0.072158876 0.0023818181 0.050057089 -22.929842 0 375200 -22.929842 -22.929842 -0.0015404002 -0.0056235848 0.017065511 -0.016063126 -22.929842 0 375300 -22.929842 -22.929842 -0.0079096938 -0.0094465903 -0.0019167784 -0.012365713 -22.929842 0 375400 -22.929842 -22.929842 -6.6945189e-06 2.8276424e-05 -4.8644073e-06 -4.3495573e-05 -22.929842 0 375500 -22.929842 -22.929842 6.6349283e-05 6.6153949e-05 0.00017819573 -4.5301825e-05 -22.929842 0 375561 -22.929842 -22.929842 1.2787985e-08 1.3185116e-07 -1.5404933e-07 6.0562121e-08 -22.929842 0 Loop time of 1.91889 on 1 procs for 706 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9297454667 -22.9298422707 -22.9298422707 Force two-norm initial, final = 0.0590875 5.61152e-09 Force max component initial, final = 0.0564891 1.01337e-09 Final line search alpha, max atom move = 0.5 5.06687e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5796 | 1.5796 | 1.5796 | 0.0 | 82.32 Neigh | 0.03037 | 0.03037 | 0.03037 | 0.0 | 1.58 Comm | 0.068612 | 0.068612 | 0.068612 | 0.0 | 3.58 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 0.06 Other | | 0.2389 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 375561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375561 -22.934813 -22.934813 -25.665684 8.6639152 -4.7300024 -80.930966 -22.934813 0 375600 -22.935021 -22.935021 0.5558641 1.2791297 0.73371457 -0.34525201 -22.935021 0 375700 -22.935032 -22.935032 0.043479716 0.06947566 0.024720568 0.036242919 -22.935032 0 375800 -22.935032 -22.935032 -0.00020390194 0.0054399159 -0.00086950747 -0.0051821142 -22.935032 0 375900 -22.935032 -22.935032 0.0030832405 0.00011492626 0.0039777454 0.0051570497 -22.935032 0 375919 -22.935032 -22.935032 3.5848832e-06 -0.00010505376 -0.00010679399 0.0002226024 -22.935032 0 Loop time of 1.00286 on 1 procs for 358 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9348132692 -22.9350320301 -22.9350320301 Force two-norm initial, final = 0.0878352 4.59177e-07 Force max component initial, final = 0.0840307 2.31129e-07 Final line search alpha, max atom move = 0.5 1.15564e-07 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81394 | 0.81394 | 0.81394 | 0.0 | 81.16 Neigh | 0.015599 | 0.015599 | 0.015599 | 0.0 | 1.56 Comm | 0.045631 | 0.045631 | 0.045631 | 0.0 | 4.55 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.05 Other | | 0.1271 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 375919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375919 -22.941639 -22.941639 -34.885564 9.9227789 -7.2377925 -107.34168 -22.941639 0 376000 -22.942024 -22.942024 -0.22751737 -0.65190566 0.10181968 -0.13246612 -22.942024 0 376100 -22.942028 -22.942028 0.045313531 0.0047035421 -0.074330349 0.2055674 -22.942028 0 376200 -22.942028 -22.942028 -0.050047984 -0.075124323 -0.048534952 -0.026484678 -22.942028 0 376300 -22.942028 -22.942028 0.0016796971 0.0010805733 0.001694944 0.0022635741 -22.942028 0 376400 -22.942028 -22.942028 0.00029508896 0.00036017262 0.00020189211 0.00032320214 -22.942028 0 376500 -22.942028 -22.942028 -2.610124e-06 -1.2120095e-05 -3.2428207e-06 7.5325437e-06 -22.942028 0 376600 -22.942028 -22.942028 1.1939841e-07 1.1564676e-07 6.4821701e-07 -4.0566854e-07 -22.942028 0 376700 -22.942028 -22.942028 -3.1484514e-08 -1.7151688e-08 -3.9485327e-08 -3.7816526e-08 -22.942028 0 376774 -22.942028 -22.942028 -2.6122063e-10 -7.3757773e-10 -1.2126152e-09 1.166531e-09 -22.942028 0 Loop time of 2.68627 on 1 procs for 855 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 = -22.941638697 -22.9420281089 -22.9420281089 Force two-norm initial, final = 0.116371 1.99015e-12 Force max component initial, final = 0.11143 1.25849e-12 Final line search alpha, max atom move = 1 1.25849e-12 Iterations, force evaluations = 855 1709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1266 | 2.1266 | 2.1266 | 0.0 | 79.17 Neigh | 0.069343 | 0.069343 | 0.069343 | 0.0 | 2.58 Comm | 0.17476 | 0.17476 | 0.17476 | 0.0 | 6.51 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.04 Other | | 0.3142 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 376774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376774 -22.950242 -22.950242 -42.528712 11.699724 -8.3594762 -130.92638 -22.950242 0 376800 -22.950791 -22.950791 -0.8807579 1.1476754 8.6558867 -12.445836 -22.950791 0 376900 -22.95084 -22.95084 0.0075020522 -0.37890768 0.31165142 0.089762416 -22.95084 0 377000 -22.950841 -22.950841 -0.024279779 -0.13079216 -0.026813416 0.084766243 -22.950841 0 377100 -22.950841 -22.950841 -0.0045218348 -0.038701747 0.022954362 0.0021818801 -22.950841 0 377200 -22.950841 -22.950841 0.0010423717 0.0013924776 0.0011374712 0.00059716622 -22.950841 0 377300 -22.950841 -22.950841 8.9020504e-06 -4.6097985e-05 -7.490146e-05 0.0001477056 -22.950841 0 377310 -22.950841 -22.950841 0.00098411593 0.001453724 0.0010069706 0.00049165321 -22.950841 0 Loop time of 1.44705 on 1 procs for 536 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 = -22.9502421074 -22.9508405082 -22.9508405082 Force two-norm initial, final = 0.141957 1.90698e-06 Force max component initial, final = 0.135875 1.50809e-06 Final line search alpha, max atom move = 1 1.50809e-06 Iterations, force evaluations = 536 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1789 | 1.1789 | 1.1789 | 0.0 | 81.47 Neigh | 0.054186 | 0.054186 | 0.054186 | 0.0 | 3.74 Comm | 0.032021 | 0.032021 | 0.032021 | 0.0 | 2.21 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.05 Other | | 0.181 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 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 : 377310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377310 -22.960598 -22.960598 -49.611844 13.332384 -9.538729 -152.62919 -22.960598 0 377400 -22.961417 -22.961417 3.0722632 17.497321 -7.6412019 -0.63932893 -22.961417 0 377500 -22.961428 -22.961428 -0.034331358 -0.32969034 -0.14956677 0.37626303 -22.961428 0 377600 -22.961428 -22.961428 0.032313392 0.013470335 -0.0068594999 0.090329341 -22.961428 0 377700 -22.961428 -22.961428 0.02854547 0.068936696 0.0081311267 0.0085685874 -22.961428 0 377800 -22.961428 -22.961428 -5.0964657e-05 0.006316618 -0.0019737554 -0.0044957565 -22.961428 0 377900 -22.961428 -22.961428 -0.00050414191 0.00017702359 -0.00069278258 -0.00099666672 -22.961428 0 378000 -22.961428 -22.961428 -1.0252945e-05 -5.5816228e-07 -2.6450938e-05 -3.7497355e-06 -22.961428 0 378100 -22.961428 -22.961428 -1.9426348e-08 -2.947528e-07 1.6967211e-07 6.6801652e-08 -22.961428 0 378105 -22.961428 -22.961428 -4.3849462e-09 5.3297549e-10 1.4900143e-08 -2.8587957e-08 -22.961428 0 Loop time of 2.22009 on 1 procs for 795 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9605982344 -22.9614280136 -22.9614280136 Force two-norm initial, final = 0.165513 4.14801e-10 Force max component initial, final = 0.158344 1.00651e-10 Final line search alpha, max atom move = 0.5 5.03255e-11 Iterations, force evaluations = 795 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8633 | 1.8633 | 1.8633 | 0.0 | 83.93 Neigh | 0.083212 | 0.083212 | 0.083212 | 0.0 | 3.75 Comm | 0.048798 | 0.048798 | 0.048798 | 0.0 | 2.20 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.04 Other | | 0.2236 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 378105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378105 -22.97254 -22.97254 -56.095571 13.442582 -11.110833 -170.61846 -22.97254 0 378200 -22.973591 -22.973591 -2.1957571 -2.5770887 -2.4225753 -1.5876074 -22.973591 0 378300 -22.973603 -22.973603 0.2342051 0.34477749 0.47543553 -0.11759773 -22.973603 0 378400 -22.973604 -22.973604 0.29833074 0.43792833 0.25572616 0.20133772 -22.973604 0 378500 -22.973604 -22.973604 0.014938387 0.013089145 0.014621341 0.017104676 -22.973604 0 378600 -22.973604 -22.973604 -8.1022424e-05 0.00055475322 1.9171915e-05 -0.00081699241 -22.973604 0 378700 -22.973604 -22.973604 2.2498725e-07 2.5973452e-07 8.975231e-07 -4.8229587e-07 -22.973604 0 378800 -22.973604 -22.973604 9.6671194e-08 -1.7204462e-07 1.350952e-07 3.2696301e-07 -22.973604 0 378900 -22.973604 -22.973604 2.4175693e-08 -1.9057698e-08 5.5230029e-08 3.6354749e-08 -22.973604 0 378978 -22.973604 -22.973604 -5.4815965e-09 -8.4114289e-09 -2.4060409e-09 -5.6273198e-09 -22.973604 0 Loop time of 1.82325 on 1 procs for 873 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 = -22.9725404208 -22.9736036953 -22.9736036953 Force two-norm initial, final = 0.185 1.08234e-11 Force max component initial, final = 0.176938 8.7184e-12 Final line search alpha, max atom move = 1 8.7184e-12 Iterations, force evaluations = 873 1745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5556 | 1.5556 | 1.5556 | 0.0 | 85.32 Neigh | 0.035405 | 0.035405 | 0.035405 | 0.0 | 1.94 Comm | 0.080964 | 0.080964 | 0.080964 | 0.0 | 4.44 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.06 Other | | 0.15 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 378978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378978 -22.985732 -22.985732 -60.106466 12.684628 -11.362357 -181.64167 -22.985732 0 379000 -22.986818 -22.986818 -9.8350568 -2.224393 -1.5040062 -25.776771 -22.986818 0 379100 -22.986964 -22.986964 0.020856898 -0.043607959 -0.87921733 0.98539598 -22.986964 0 379200 -22.986965 -22.986965 0.2324529 0.26726245 0.33611744 0.093978797 -22.986965 0 379300 -22.986966 -22.986966 -0.39501114 -0.39616594 -0.50149285 -0.28737462 -22.986966 0 379400 -22.986966 -22.986966 0.0029941942 0.023822596 -0.0058787177 -0.0089612962 -22.986966 0 379500 -22.986966 -22.986966 0.020571183 0.0082982817 0.048694627 0.0047206406 -22.986966 0 379600 -22.986966 -22.986966 0.0009628974 -0.00069031287 0.0032962338 0.00028277127 -22.986966 0 379684 -22.986966 -22.986966 1.1000128e-08 -8.4743776e-08 1.7928531e-07 -6.154115e-08 -22.986966 0 Loop time of 1.2029 on 1 procs for 706 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9857315697 -22.9869656681 -22.9869656681 Force two-norm initial, final = 0.196934 2.02513e-08 Force max component initial, final = 0.188286 4.04525e-09 Final line search alpha, max atom move = 0.5 2.02262e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97078 | 0.97078 | 0.97078 | 0.0 | 80.70 Neigh | 0.057734 | 0.057734 | 0.057734 | 0.0 | 4.80 Comm | 0.053148 | 0.053148 | 0.053148 | 0.0 | 4.42 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.02 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.07 Other | | 0.1201 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 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 : 379684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379684 -22.99943 -22.99943 -60.482936 11.009452 -10.400406 -182.05785 -22.99943 0 379700 -23.000503 -23.000503 17.034874 18.998476 33.915775 -1.8096289 -23.000503 0 379800 -23.000685 -23.000685 0.37589109 -0.17454096 -1.42484 2.7270543 -23.000685 0 379900 -23.00069 -23.00069 0.18880371 1.0704068 0.18484462 -0.68884026 -23.00069 0 380000 -23.000691 -23.000691 -0.019984655 -0.40959824 -0.11393374 0.46357801 -23.000691 0 380100 -23.000692 -23.000692 0.034337215 0.022786848 0.023829856 0.056394942 -23.000692 0 380200 -23.000692 -23.000692 -3.5533426e-07 -0.00046982841 0.00034886352 0.00011989888 -23.000692 0 380300 -23.000692 -23.000692 -5.3647283e-05 -8.1775024e-05 -5.5321996e-05 -2.384483e-05 -23.000692 0 380400 -23.000692 -23.000692 1.1367572e-08 7.4967377e-07 -5.9711539e-07 -1.1845567e-07 -23.000692 0 380408 -23.000692 -23.000692 -9.8217258e-10 -2.6178537e-09 1.1942014e-09 -1.5228655e-09 -23.000692 0 Loop time of 1.94159 on 1 procs for 724 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9994296937 -23.0006916341 -23.0006916341 Force two-norm initial, final = 0.197353 7.51702e-11 Force max component initial, final = 0.188631 1.61559e-11 Final line search alpha, max atom move = 0.5 8.07793e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6284 | 1.6284 | 1.6284 | 0.0 | 83.87 Neigh | 0.047484 | 0.047484 | 0.047484 | 0.0 | 2.45 Comm | 0.056067 | 0.056067 | 0.056067 | 0.0 | 2.89 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.05 Other | | 0.2084 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 380408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380408 -23.012358 -23.012358 -56.26049 7.2104885 -8.7634491 -167.22851 -23.012358 0 380500 -23.013423 -23.013423 0.21330169 -0.1991465 0.50396207 0.33508952 -23.013423 0 380600 -23.013427 -23.013427 -0.039610978 0.19562688 -0.11855683 -0.19590298 -23.013427 0 380700 -23.013427 -23.013427 0.011970668 -0.036592033 0.00372113 0.068782905 -23.013427 0 380800 -23.013427 -23.013427 0.01731775 0.011031664 0.017675695 0.02324589 -23.013427 0 380900 -23.013427 -23.013427 -0.0014345092 -0.0016200213 -0.0012618981 -0.0014216081 -23.013427 0 381000 -23.013427 -23.013427 0.00015429148 9.9895989e-05 0.00043053955 -6.756109e-05 -23.013427 0 381100 -23.013427 -23.013427 -2.1878495e-05 -7.8473942e-05 -2.4024155e-05 3.6862613e-05 -23.013427 0 381129 -23.013427 -23.013427 -6.6655681e-07 9.1306555e-07 1.4098925e-06 -4.3226285e-06 -23.013427 0 Loop time of 1.81069 on 1 procs for 721 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 = -23.0123575878 -23.0134270764 -23.0134270764 Force two-norm initial, final = 0.181142 8.76429e-09 Force max component initial, final = 0.173189 4.47704e-09 Final line search alpha, max atom move = 1 4.47704e-09 Iterations, force evaluations = 721 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4836 | 1.4836 | 1.4836 | 0.0 | 81.94 Neigh | 0.13188 | 0.13188 | 0.13188 | 0.0 | 7.28 Comm | 0.058795 | 0.058795 | 0.058795 | 0.0 | 3.25 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.05 Other | | 0.1353 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 381129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381129 -23.022638 -23.022638 -44.48229 1.6961844 -5.5671064 -129.57595 -23.022638 0 381200 -23.023263 -23.023263 6.2274076 16.745889 -0.18769556 2.1240294 -23.023263 0 381300 -23.023274 -23.023274 -0.67130058 -0.97142333 -0.80089141 -0.241587 -23.023274 0 381400 -23.023274 -23.023274 -0.00066222607 -0.0054548583 0.00091252181 0.0025556583 -23.023274 0 381484 -23.023274 -23.023274 1.27485e-06 2.0966486e-05 1.6129153e-05 -3.3271089e-05 -23.023274 0 Loop time of 0.919199 on 1 procs for 355 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0226375367 -23.0232744416 -23.0232744416 Force two-norm initial, final = 0.140263 2.00924e-07 Force max component initial, final = 0.13414 4.04424e-08 Final line search alpha, max atom move = 0.5 2.02212e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7514 | 0.7514 | 0.7514 | 0.0 | 81.74 Neigh | 0.031392 | 0.031392 | 0.031392 | 0.0 | 3.42 Comm | 0.042036 | 0.042036 | 0.042036 | 0.0 | 4.57 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.05 Other | | 0.09386 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 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 : 381484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381484 -23.028095 -23.028095 -22.797475 -3.0562839 1.1246907 -66.460832 -23.028095 0 381500 -23.028235 -23.028235 -2.5486094 -0.70827205 -4.0425991 -2.894957 -23.028235 0 381600 -23.028257 -23.028257 1.1050683 1.1494022 1.0238625 1.1419403 -23.028257 0 381700 -23.028258 -23.028258 -0.12030791 -0.47473443 0.84535372 -0.73154303 -23.028258 0 381800 -23.028258 -23.028258 0.001401171 -0.46776068 0.16652442 0.30543977 -23.028258 0 381900 -23.028259 -23.028259 -0.098909199 -0.038310402 -0.20126775 -0.057149446 -23.028259 0 382000 -23.028259 -23.028259 -0.0028268095 -0.0056108696 0.00076069905 -0.003630258 -23.028259 0 382100 -23.028259 -23.028259 -1.7164452e-05 0.00080846489 -0.00032154641 -0.00053841184 -23.028259 0 382200 -23.028259 -23.028259 -0.00014960996 -0.00013556654 -0.00013934171 -0.00017392165 -23.028259 0 382248 -23.028259 -23.028259 5.5714725e-07 -1.3450038e-06 3.7539527e-08 2.978906e-06 -23.028259 0 Loop time of 1.61451 on 1 procs for 764 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0280952422 -23.0282591589 -23.0282591589 Force two-norm initial, final = 0.0720106 2.07627e-08 Force max component initial, final = 0.0687813 5.55784e-09 Final line search alpha, max atom move = 0.5 2.77892e-09 Iterations, force evaluations = 764 1527 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3898 | 1.3898 | 1.3898 | 0.0 | 86.08 Neigh | 0.025304 | 0.025304 | 0.025304 | 0.0 | 1.57 Comm | 0.047333 | 0.047333 | 0.047333 | 0.0 | 2.93 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.02 Modify | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 0.07 Other | | 0.1507 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 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 : 382248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382248 -23.027286 -23.027286 4.3140293 -9.5091592 8.7224794 13.728768 -23.027286 0 382300 -23.027292 -23.027292 0.15688837 -0.11637364 0.013421487 0.57361726 -23.027292 0 382400 -23.027293 -23.027293 -0.025781194 -0.049598932 -0.026288915 -0.001455734 -23.027293 0 382500 -23.027293 -23.027293 -0.0068987889 -0.0086778523 0.0016259888 -0.013644503 -23.027293 0 382600 -23.027293 -23.027293 -0.00082637482 -0.00017289493 0.00050141039 -0.0028076399 -23.027293 0 382700 -23.027293 -23.027293 -5.4249873e-07 -1.284587e-06 1.0759867e-06 -1.4188959e-06 -23.027293 0 382800 -23.027293 -23.027293 -4.5418436e-09 -8.1785888e-09 6.4836132e-09 -1.1930555e-08 -23.027293 0 382823 -23.027293 -23.027293 2.5217065e-09 4.0042863e-09 2.4277756e-09 1.1330577e-09 -23.027293 0 Loop time of 1.67578 on 1 procs for 575 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 = -23.0272856369 -23.0272927188 -23.0272927188 Force two-norm initial, final = 0.0199687 1.06217e-11 Force max component initial, final = 0.014206 4.14381e-12 Final line search alpha, max atom move = 1 4.14381e-12 Iterations, force evaluations = 575 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3823 | 1.3823 | 1.3823 | 0.0 | 82.49 Neigh | 0.001878 | 0.001878 | 0.001878 | 0.0 | 0.11 Comm | 0.11837 | 0.11837 | 0.11837 | 0.0 | 7.06 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.05 Other | | 0.1722 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382823 -23.020555 -23.020555 30.534815 -16.67671 15.989651 92.291504 -23.020555 0 382900 -23.020843 -23.020843 -0.90428498 -0.56435135 0.10912397 -2.2576275 -23.020843 0 383000 -23.020845 -23.020845 -0.7640468 -1.381804 -0.49093572 -0.41940069 -23.020845 0 383100 -23.020846 -23.020846 -0.34300606 -0.69095672 -0.16811586 -0.1699456 -23.020846 0 383200 -23.020847 -23.020847 -0.15081776 -0.13356392 -0.17037695 -0.14851242 -23.020847 0 383300 -23.020847 -23.020847 -0.0018941481 -0.020283402 -0.0054966578 0.020097616 -23.020847 0 383400 -23.020847 -23.020847 1.1130276e-05 -1.3637279e-05 1.9519768e-05 2.7508339e-05 -23.020847 0 383500 -23.020847 -23.020847 8.0455636e-07 4.036145e-07 9.0514353e-07 1.1049111e-06 -23.020847 0 383550 -23.020847 -23.020847 -3.8131471e-08 -1.5586566e-07 1.5858497e-07 -1.1711373e-07 -23.020847 0 Loop time of 1.54162 on 1 procs for 727 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 = -23.0205550938 -23.0208470639 -23.0208470639 Force two-norm initial, final = 0.102779 3.49094e-10 Force max component initial, final = 0.0955025 1.64121e-10 Final line search alpha, max atom move = 1 1.64121e-10 Iterations, force evaluations = 727 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3202 | 1.3202 | 1.3202 | 0.0 | 85.63 Neigh | 0.027099 | 0.027099 | 0.027099 | 0.0 | 1.76 Comm | 0.040683 | 0.040683 | 0.040683 | 0.0 | 2.64 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.06 Other | | 0.1526 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 13 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 : 383550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383550 -23.009884 -23.009884 53.029489 -17.862382 21.630913 155.31994 -23.009884 0 383600 -23.010611 -23.010611 4.6797502 5.7755096 11.537037 -3.2732955 -23.010611 0 383700 -23.010642 -23.010642 -0.91682982 -0.95957241 -2.012858 0.22194095 -23.010642 0 383800 -23.010644 -23.010644 -0.53552353 0.024540236 0.049255909 -1.6803667 -23.010644 0 383900 -23.010645 -23.010645 -0.16584442 -0.33109621 0.29559146 -0.46202851 -23.010645 0 384000 -23.010645 -23.010645 -0.0075288114 -0.012859984 -0.0067610807 -0.0029653692 -23.010645 0 384090 -23.010645 -23.010645 -0.00087957444 -0.00404606 0.00068690555 0.00072043109 -23.010645 0 Loop time of 1.74599 on 1 procs for 540 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 = -23.009884341 -23.0106453712 -23.0106453712 Force two-norm initial, final = 0.170364 4.34193e-06 Force max component initial, final = 0.160753 4.18956e-06 Final line search alpha, max atom move = 1 4.18956e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4623 | 1.4623 | 1.4623 | 0.0 | 83.75 Neigh | 0.03191 | 0.03191 | 0.03191 | 0.0 | 1.83 Comm | 0.063769 | 0.063769 | 0.063769 | 0.0 | 3.65 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.04 Other | | 0.1871 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 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 : 384090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384090 -22.997599 -22.997599 62.617395 -20.93008 22.826745 185.95552 -22.997599 0 384100 -22.998449 -22.998449 38.405836 83.833537 12.854057 18.529913 -22.998449 0 384200 -22.998663 -22.998663 0.056737 -0.13540488 0.17576764 0.12984823 -22.998663 0 384300 -22.998665 -22.998665 0.10086843 0.19176073 0.11698815 -0.0061435953 -22.998665 0 384400 -22.998665 -22.998665 0.031198012 -0.021608604 0.028514783 0.086687857 -22.998665 0 384500 -22.998665 -22.998665 -0.039105424 0.059395462 -0.069067854 -0.10764388 -22.998665 0 384600 -22.998665 -22.998665 -0.0047872218 -0.004948451 -0.0020469287 -0.0073662859 -22.998665 0 384700 -22.998665 -22.998665 0.00088429048 -0.00011243455 0.0025526524 0.00021265365 -22.998665 0 384800 -22.998665 -22.998665 5.3585584e-05 -0.00012062505 9.4528136e-05 0.00018685367 -22.998665 0 384900 -22.998665 -22.998665 -2.6835314e-07 -1.0753562e-05 4.9507205e-06 4.9977816e-06 -22.998665 0 384934 -22.998665 -22.998665 7.4746827e-07 -4.2542565e-07 1.3939091e-06 1.2739214e-06 -22.998665 0 Loop time of 2.77074 on 1 procs for 844 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 = -22.9975994932 -22.9986652203 -22.9986652203 Force two-norm initial, final = 0.203565 2.01077e-09 Force max component initial, final = 0.192521 1.44357e-09 Final line search alpha, max atom move = 1 1.44357e-09 Iterations, force evaluations = 844 1687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2687 | 2.2687 | 2.2687 | 0.0 | 81.88 Neigh | 0.064991 | 0.064991 | 0.064991 | 0.0 | 2.35 Comm | 0.12748 | 0.12748 | 0.12748 | 0.0 | 4.60 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0011704 | 0.0011704 | 0.0011704 | 0.0 | 0.04 Other | | 0.3082 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 384934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384934 -22.990852 -22.990852 38.286815 8.5206597 -6.0542038 112.39399 -22.990852 0 385000 -22.99125 -22.99125 -1.2108605 -1.2017063 -0.61379192 -1.8170833 -22.99125 0 385100 -22.991252 -22.991252 -0.043768871 -0.028169029 -0.068270355 -0.034867229 -22.991252 0 385200 -22.991252 -22.991252 -0.016615741 -0.0033343648 -0.024792875 -0.021719981 -22.991252 0 385300 -22.991252 -22.991252 -0.0065151238 0.0055248046 -0.021163233 -0.0039069429 -22.991252 0 385400 -22.991252 -22.991252 -0.0010222578 0.00053627118 0.00044734163 -0.0040503864 -22.991252 0 385500 -22.991252 -22.991252 -0.00011492078 -0.00015941212 -0.00011602414 -6.9326093e-05 -22.991252 0 385600 -22.991252 -22.991252 1.514979e-05 -3.4511428e-05 -1.4417195e-05 9.4377993e-05 -22.991252 0 385622 -22.991252 -22.991252 1.0641227e-05 -8.5225556e-05 -2.2087298e-05 0.00013923653 -22.991252 0 Loop time of 1.76406 on 1 procs for 688 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 = -22.9908523619 -22.991252494 -22.991252494 Force two-norm initial, final = 0.121953 1.70984e-07 Force max component initial, final = 0.116407 1.44204e-07 Final line search alpha, max atom move = 1 1.44204e-07 Iterations, force evaluations = 688 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.477 | 1.477 | 1.477 | 0.0 | 83.73 Neigh | 0.026132 | 0.026132 | 0.026132 | 0.0 | 1.48 Comm | 0.068574 | 0.068574 | 0.068574 | 0.0 | 3.89 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.06 Other | | 0.1911 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 385622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385622 -22.977489 -22.977489 66.090046 -20.707969 18.316764 200.66134 -22.977489 0 385700 -22.978682 -22.978682 6.2085548 4.4792115 13.752328 0.39412463 -22.978682 0 385800 -22.978699 -22.978699 0.78463502 0.37931662 1.7226135 0.25197499 -22.978699 0 385900 -22.978699 -22.978699 0.11457201 -0.039141679 -0.3440695 0.72692722 -22.978699 0 386000 -22.978699 -22.978699 0.0084925151 0.0028329808 0.0094986745 0.01314589 -22.978699 0 386100 -22.978699 -22.978699 0.02368373 0.026167259 0.021985133 0.022898797 -22.978699 0 386200 -22.978699 -22.978699 -8.8835915e-05 -0.00015797411 -8.2217948e-05 -2.6315688e-05 -22.978699 0 386300 -22.978699 -22.978699 -1.8901253e-06 3.6780817e-05 -2.3481483e-05 -1.896971e-05 -22.978699 0 386400 -22.978699 -22.978699 -3.5342557e-06 -2.0956864e-05 -1.3441922e-06 1.1698289e-05 -22.978699 0 386410 -22.978699 -22.978699 1.0578156e-07 -2.8728452e-08 1.4950903e-07 1.9656412e-07 -22.978699 0 Loop time of 2.19113 on 1 procs for 788 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9774889887 -22.9786993045 -22.9786993045 Force two-norm initial, final = 0.218738 1.48517e-09 Force max component initial, final = 0.207877 2.92518e-10 Final line search alpha, max atom move = 0.5 1.46259e-10 Iterations, force evaluations = 788 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8182 | 1.8182 | 1.8182 | 0.0 | 82.98 Neigh | 0.041258 | 0.041258 | 0.041258 | 0.0 | 1.88 Comm | 0.077061 | 0.077061 | 0.077061 | 0.0 | 3.52 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.001183 | 0.001183 | 0.001183 | 0.0 | 0.05 Other | | 0.2531 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 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 : 386410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386410 -22.966225 -22.966225 61.846086 -18.561345 16.52898 187.57062 -22.966225 0 386500 -22.967254 -22.967254 -1.0067019 9.6706072 9.1487098 -21.839423 -22.967254 0 386600 -22.96726 -22.96726 -0.070937327 0.4401659 -0.37008045 -0.28289744 -22.96726 0 386700 -22.96726 -22.96726 -0.013213014 0.0027309285 -0.009337577 -0.033032393 -22.96726 0 386800 -22.96726 -22.96726 0.068244054 0.093383263 0.1155028 -0.0041539032 -22.96726 0 386900 -22.96726 -22.96726 -0.0072334739 -0.0093496542 -0.0093416695 -0.0030090981 -22.96726 0 387000 -22.96726 -22.96726 0.0046633756 0.007394485 0.0042697353 0.0023259066 -22.96726 0 387100 -22.96726 -22.96726 -0.00069693672 -0.0013822491 -0.00031735459 -0.00039120644 -22.96726 0 387200 -22.96726 -22.96726 1.5805351e-05 -2.0879809e-06 1.7756185e-05 3.1747849e-05 -22.96726 0 387286 -22.96726 -22.96726 1.498731e-06 1.8665391e-06 4.5483377e-07 2.1748202e-06 -22.96726 0 Loop time of 2.629 on 1 procs for 876 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 = -22.9662253039 -22.9672603917 -22.9672603917 Force two-norm initial, final = 0.204106 3.02938e-09 Force max component initial, final = 0.194398 2.2539e-09 Final line search alpha, max atom move = 1 2.2539e-09 Iterations, force evaluations = 876 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2203 | 2.2203 | 2.2203 | 0.0 | 84.46 Neigh | 0.037838 | 0.037838 | 0.037838 | 0.0 | 1.44 Comm | 0.12764 | 0.12764 | 0.12764 | 0.0 | 4.86 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0019486 | 0.0019486 | 0.0019486 | 0.0 | 0.07 Other | | 0.241 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 23 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 : 387286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387286 -22.95657 -22.95657 53.662437 -16.538463 14.249071 163.2767 -22.95657 0 387300 -22.95721 -22.95721 -8.6936712 7.749987 -21.508302 -12.322699 -22.95721 0 387400 -22.957358 -22.957358 -0.66912842 0.25975733 -0.53230911 -1.7348335 -22.957358 0 387500 -22.957359 -22.957359 -0.31262065 -0.30737952 -0.44883174 -0.18165069 -22.957359 0 387600 -22.957359 -22.957359 -0.079467209 -0.23600317 -0.065769592 0.063371136 -22.957359 0 387700 -22.95736 -22.95736 0.0039710058 -0.0038643154 0.034721107 -0.018943775 -22.95736 0 387800 -22.95736 -22.95736 0.00012428355 1.6942029e-05 -0.00021627651 0.00057218512 -22.95736 0 387900 -22.95736 -22.95736 6.2523085e-05 -0.00020406867 0.00042668068 -3.504276e-05 -22.95736 0 388000 -22.95736 -22.95736 -2.4166017e-06 -4.948505e-06 -1.2389978e-06 -1.0623024e-06 -22.95736 0 388100 -22.95736 -22.95736 1.7409949e-08 -1.7810357e-08 -8.0255644e-10 7.0842761e-08 -22.95736 0 388190 -22.95736 -22.95736 3.5923366e-09 3.5224791e-09 2.4482277e-09 4.8063032e-09 -22.95736 0 Loop time of 2.31376 on 1 procs for 904 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 = -22.9565702906 -22.957359597 -22.957359597 Force two-norm initial, final = 0.177662 6.90145e-12 Force max component initial, final = 0.169288 4.98315e-12 Final line search alpha, max atom move = 1 4.98315e-12 Iterations, force evaluations = 904 1807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9412 | 1.9412 | 1.9412 | 0.0 | 83.90 Neigh | 0.032538 | 0.032538 | 0.032538 | 0.0 | 1.41 Comm | 0.077262 | 0.077262 | 0.077262 | 0.0 | 3.34 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0014865 | 0.0014865 | 0.0014865 | 0.0 | 0.06 Other | | 0.261 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388190 -22.948657 -22.948657 43.682521 -15.178134 11.242633 134.98306 -22.948657 0 388200 -22.949087 -22.949087 28.016765 62.981312 1.5203221 19.548661 -22.949087 0 388300 -22.949199 -22.949199 -0.057612537 0.64799167 -1.5855153 0.76468599 -22.949199 0 388400 -22.9492 -22.9492 -0.05798162 0.038352806 -0.26072511 0.048427441 -22.9492 0 388500 -22.9492 -22.9492 -0.061797603 -0.29064792 -0.15467149 0.2599266 -22.9492 0 388600 -22.9492 -22.9492 -0.007368981 -0.023101973 -0.0051006732 0.0060957027 -22.9492 0 388700 -22.9492 -22.9492 3.2331838e-05 0.0042453289 -0.0020165617 -0.0021317718 -22.9492 0 388800 -22.9492 -22.9492 6.5991152e-05 -0.00032495179 0.00031568499 0.00020724026 -22.9492 0 388896 -22.9492 -22.9492 -4.3435432e-09 -1.3261216e-07 1.2059692e-07 -1.0153968e-09 -22.9492 0 Loop time of 2.14398 on 1 procs for 706 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9486565094 -22.9492001265 -22.9492001265 Force two-norm initial, final = 0.146949 1.23407e-09 Force max component initial, final = 0.140003 2.99928e-10 Final line search alpha, max atom move = 0.5 1.49964e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7633 | 1.7633 | 1.7633 | 0.0 | 82.24 Neigh | 0.045639 | 0.045639 | 0.045639 | 0.0 | 2.13 Comm | 0.074936 | 0.074936 | 0.074936 | 0.0 | 3.50 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.01 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.05 Other | | 0.2588 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 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 : 388896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388896 -22.94252 -22.94252 34.707734 -11.847644 9.0016302 106.96922 -22.94252 0 388900 -22.942617 -22.942617 -87.35873 -134.43632 -139.08403 11.444165 -22.942617 0 389000 -22.942856 -22.942856 -0.11696532 -0.051156348 -0.10513953 -0.19460008 -22.942856 0 389100 -22.942857 -22.942857 -0.032403281 -0.033860201 -0.035635872 -0.02771377 -22.942857 0 389200 -22.942857 -22.942857 -0.00036141733 -0.00035645135 -0.00045018886 -0.00027761176 -22.942857 0 389300 -22.942857 -22.942857 -9.4851981e-05 1.074969e-05 -0.00021005373 -8.5251907e-05 -22.942857 0 389367 -22.942857 -22.942857 5.6228887e-05 0.00010803668 -9.7708606e-06 7.0420837e-05 -22.942857 0 Loop time of 0.801621 on 1 procs for 471 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 = -22.9425203547 -22.9428568057 -22.9428568057 Force two-norm initial, final = 0.116273 1.67331e-07 Force max component initial, final = 0.110981 1.1212e-07 Final line search alpha, max atom move = 1 1.1212e-07 Iterations, force evaluations = 471 941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66462 | 0.66462 | 0.66462 | 0.0 | 82.91 Neigh | 0.016613 | 0.016613 | 0.016613 | 0.0 | 2.07 Comm | 0.03146 | 0.03146 | 0.03146 | 0.0 | 3.92 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.08 Other | | 0.0881 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59648 ave 59648 max 59648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59648 Ave neighs/atom = 514.207 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 : 389367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389367 -22.938155 -22.938155 23.562431 -9.8621683 6.0192729 74.530189 -22.938155 0 389400 -22.938311 -22.938311 -2.2730371 2.4949331 0.16286438 -9.4769087 -22.938311 0 389500 -22.938323 -22.938323 0.32057852 2.4653734 -1.451974 -0.051663835 -22.938323 0 389600 -22.938325 -22.938325 0.22354824 -0.66074671 1.0255126 0.30587886 -22.938325 0 389700 -22.938325 -22.938325 0.046983709 -0.38945241 0.49475685 0.035646696 -22.938325 0 389800 -22.938326 -22.938326 -0.00065215856 0.0070123672 -0.019396562 0.01042772 -22.938326 0 389900 -22.938326 -22.938326 -3.9748762e-06 -0.00028913765 4.1132518e-05 0.0002360805 -22.938326 0 390000 -22.938326 -22.938326 1.3189087e-06 -7.2057374e-06 6.596436e-06 4.5660274e-06 -22.938326 0 390073 -22.938326 -22.938326 -1.3260966e-09 -1.5246597e-08 1.0415793e-08 8.5251501e-10 -22.938326 0 Loop time of 1.9975 on 1 procs for 706 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9381553015 -22.9383255657 -22.9383255657 Force two-norm initial, final = 0.0812771 3.83528e-10 Force max component initial, final = 0.0773446 8.48237e-11 Final line search alpha, max atom move = 0.5 4.24118e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6158 | 1.6158 | 1.6158 | 0.0 | 80.89 Neigh | 0.020899 | 0.020899 | 0.020899 | 0.0 | 1.05 Comm | 0.076007 | 0.076007 | 0.076007 | 0.0 | 3.81 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.0010998 | 0.0010998 | 0.0010998 | 0.0 | 0.06 Other | | 0.2835 | | | 14.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59608 ave 59608 max 59608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59608 Ave neighs/atom = 513.862 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 : 390073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390073 -22.935541 -22.935541 15.104844 -4.1581818 3.9355927 45.537122 -22.935541 0 390100 -22.935598 -22.935598 0.11297767 -3.5451007 -0.91883705 4.8028708 -22.935598 0 390200 -22.935604 -22.935604 1.3224331 0.66770206 -0.13366094 3.4332581 -22.935604 0 390300 -22.935604 -22.935604 -0.11333905 -0.17608097 -0.51501145 0.35107527 -22.935604 0 390400 -22.935605 -22.935605 -0.070603809 -0.13942664 -0.090509982 0.018125196 -22.935605 0 390500 -22.935605 -22.935605 0.042596202 0.011264687 0.077460349 0.039063571 -22.935605 0 390600 -22.935605 -22.935605 0.00046890449 -2.2113069e-05 0.00053876368 0.00089006287 -22.935605 0 390700 -22.935605 -22.935605 0.00019888223 0.00023236975 0.00020071151 0.00016356542 -22.935605 0 390779 -22.935605 -22.935605 1.2435448e-08 -3.8003162e-07 -2.6394049e-07 6.8127846e-07 -22.935605 0 Loop time of 2.92903 on 1 procs for 706 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9355414687 -22.9356045403 -22.9356045403 Force two-norm initial, final = 0.0494131 1.20981e-08 Force max component initial, final = 0.047265 2.52951e-09 Final line search alpha, max atom move = 0.5 1.26475e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5104 | 2.5104 | 2.5104 | 0.0 | 85.71 Neigh | 0.032882 | 0.032882 | 0.032882 | 0.0 | 1.12 Comm | 0.12394 | 0.12394 | 0.12394 | 0.0 | 4.23 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.013285 | 0.013285 | 0.013285 | 0.0 | 0.45 Other | | 0.2484 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59552 ave 59552 max 59552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59552 Ave neighs/atom = 513.379 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 : 390779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390779 -22.934657 -22.934657 5.110787 -1.8680416 1.6396996 15.560703 -22.934657 0 390800 -22.934664 -22.934664 -0.055779521 -0.24458944 0.31008906 -0.23283819 -22.934664 0 390900 -22.934665 -22.934665 0.3271794 0.088113465 0.40847551 0.48494923 -22.934665 0 391000 -22.934665 -22.934665 0.022703871 0.011233762 0.072120339 -0.015242489 -22.934665 0 391100 -22.934665 -22.934665 -0.015514783 -0.020956212 0.013897452 -0.039485588 -22.934665 0 391200 -22.934665 -22.934665 0.0012094576 -0.0028545078 0.017548998 -0.011066117 -22.934665 0 391290 -22.934665 -22.934665 -0.0015260142 -0.0051171522 0.0030618837 -0.0025227742 -22.934665 0 Loop time of 1.04999 on 1 procs for 511 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 = -22.9346572786 -22.9346648238 -22.9346648238 Force two-norm initial, final = 0.016963 6.82204e-06 Force max component initial, final = 0.0161529 5.31213e-06 Final line search alpha, max atom move = 1 5.31213e-06 Iterations, force evaluations = 511 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91481 | 0.91481 | 0.91481 | 0.0 | 87.13 Neigh | 0.0047491 | 0.0047491 | 0.0047491 | 0.0 | 0.45 Comm | 0.03999 | 0.03999 | 0.03999 | 0.0 | 3.81 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.06 Other | | 0.08967 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 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 : 391290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391290 -22.935505 -22.935505 -4.6537641 1.3744063 -1.2340864 -14.101612 -22.935505 0 391300 -22.93551 -22.93551 -0.78921163 -1.3176331 0.018985588 -1.0689874 -22.93551 0 391400 -22.935511 -22.935511 0.087802482 0.34631728 -0.023041527 -0.059868308 -22.935511 0 391500 -22.935511 -22.935511 -0.0005422711 0.020087723 0.019891738 -0.041606275 -22.935511 0 391600 -22.935511 -22.935511 0.00015351336 -0.011751401 0.02939636 -0.017184419 -22.935511 0 391658 -22.935511 -22.935511 -0.00015520965 5.5172774e-05 -0.00030471952 -0.00021608221 -22.935511 0 Loop time of 0.684496 on 1 procs for 368 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 = -22.9355048001 -22.9355106948 -22.9355106948 Force two-norm initial, final = 0.0152658 2.52516e-06 Force max component initial, final = 0.0146389 4.85895e-07 Final line search alpha, max atom move = 1 4.85895e-07 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58616 | 0.58616 | 0.58616 | 0.0 | 85.63 Neigh | 0.0023329 | 0.0023329 | 0.0023329 | 0.0 | 0.34 Comm | 0.020973 | 0.020973 | 0.020973 | 0.0 | 3.06 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.07 Other | | 0.07443 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59552 ave 59552 max 59552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59552 Ave neighs/atom = 513.379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391658 -22.938084 -22.938084 -12.908778 5.576125 -3.3073893 -40.99507 -22.938084 0 391700 -22.938137 -22.938137 -0.39959935 -0.26984375 -0.51810588 -0.41084841 -22.938137 0 391800 -22.938139 -22.938139 -0.0092768937 -0.013677249 -0.015962106 0.0018086747 -22.938139 0 391900 -22.938139 -22.938139 -0.00034779074 5.655282e-05 -0.00075655392 -0.00034337113 -22.938139 0 392000 -22.938139 -22.938139 -2.007905e-05 -7.9688815e-05 4.5014403e-05 -2.5562739e-05 -22.938139 0 392100 -22.938139 -22.938139 6.3017514e-06 5.2441073e-06 4.2646974e-06 9.3964496e-06 -22.938139 0 392200 -22.938139 -22.938139 2.2820732e-08 4.7787561e-08 4.0261527e-07 -3.8194063e-07 -22.938139 0 392300 -22.938139 -22.938139 -1.5780097e-09 -3.9915172e-09 -4.695921e-10 -2.7291981e-10 -22.938139 0 392400 -22.938139 -22.938139 8.3279492e-10 9.4141898e-11 7.9868897e-10 1.6055539e-09 -22.938139 0 392419 -22.938139 -22.938139 1.9646526e-10 1.3833524e-09 -7.273322e-10 -6.6624384e-11 -22.938139 0 Loop time of 1.6057 on 1 procs for 761 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 = -22.9380835843 -22.9381386763 -22.9381386763 Force two-norm initial, final = 0.0447163 1.63558e-12 Force max component initial, final = 0.0425555 1.43584e-12 Final line search alpha, max atom move = 1 1.43584e-12 Iterations, force evaluations = 761 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3793 | 1.3793 | 1.3793 | 0.0 | 85.90 Neigh | 0.0124 | 0.0124 | 0.0124 | 0.0 | 0.77 Comm | 0.04312 | 0.04312 | 0.04312 | 0.0 | 2.69 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.02 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.06 Other | | 0.1696 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 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 : 392419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392419 -22.942408 -22.942408 -22.364442 8.0247552 -6.1237768 -68.994304 -22.942408 0 392500 -22.942561 -22.942561 0.69333667 2.7037151 -0.028153866 -0.59555126 -22.942561 0 392600 -22.942563 -22.942563 0.11172596 -0.72958472 0.5728417 0.4919209 -22.942563 0 392700 -22.942564 -22.942564 0.00069565892 -0.46462003 0.50156676 -0.034859753 -22.942564 0 392800 -22.942564 -22.942564 -0.018716806 0.0049381658 -0.076552111 0.015463527 -22.942564 0 392900 -22.942564 -22.942564 0.00014346422 5.3268729e-05 0.00041006989 -3.2945962e-05 -22.942564 0 393000 -22.942564 -22.942564 -6.8941292e-08 2.4862336e-06 -5.0403649e-06 2.3473074e-06 -22.942564 0 393100 -22.942564 -22.942564 1.4557224e-11 -9.4272658e-10 5.6475062e-10 4.2164763e-10 -22.942564 0 393126 -22.942564 -22.942564 -3.5402657e-09 1.134393e-08 -5.7458587e-09 -1.6218869e-08 -22.942564 0 Loop time of 1.68529 on 1 procs for 707 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 = -22.9424076133 -22.9425637404 -22.9425637404 Force two-norm initial, final = 0.0750666 2.14413e-11 Force max component initial, final = 0.0716132 1.68345e-11 Final line search alpha, max atom move = 1 1.68345e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.37 | 1.37 | 1.37 | 0.0 | 81.29 Neigh | 0.013012 | 0.013012 | 0.013012 | 0.0 | 0.77 Comm | 0.13572 | 0.13572 | 0.13572 | 0.0 | 8.05 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.06 Other | | 0.1654 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 393126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393126 -22.948497 -22.948497 -30.476175 10.45703 -7.7015394 -94.184015 -22.948497 0 393200 -22.948798 -22.948798 -1.6179587 0.19588658 -0.50655789 -4.5432048 -22.948798 0 393300 -22.948799 -22.948799 0.17400758 0.012793835 0.11676358 0.39246533 -22.948799 0 393400 -22.948799 -22.948799 0.1523 0.33703317 0.13538827 -0.015521435 -22.948799 0 393500 -22.948799 -22.948799 -0.0062102512 0.031228473 -0.042954075 -0.0069051522 -22.948799 0 393600 -22.948799 -22.948799 -5.4465471e-05 -0.00015778686 -2.8351805e-05 2.2742255e-05 -22.948799 0 393700 -22.948799 -22.948799 5.8788242e-06 1.9283969e-05 -6.2129587e-06 4.5654626e-06 -22.948799 0 393800 -22.948799 -22.948799 -1.3149458e-06 -9.6328684e-07 -9.3052345e-07 -2.051027e-06 -22.948799 0 393900 -22.948799 -22.948799 -4.5885983e-08 -3.4915551e-08 -5.3872573e-08 -4.8869825e-08 -22.948799 0 393955 -22.948799 -22.948799 -1.7667295e-09 -2.6114827e-09 1.3897747e-09 -4.0784805e-09 -22.948799 0 Loop time of 1.97139 on 1 procs for 829 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 = -22.9484968048 -22.9487992962 -22.9487992962 Force two-norm initial, final = 0.102452 5.94503e-12 Force max component initial, final = 0.097742 4.23258e-12 Final line search alpha, max atom move = 1 4.23258e-12 Iterations, force evaluations = 829 1657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7306 | 1.7306 | 1.7306 | 0.0 | 87.79 Neigh | 0.019466 | 0.019466 | 0.019466 | 0.0 | 0.99 Comm | 0.081524 | 0.081524 | 0.081524 | 0.0 | 4.14 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.06 Other | | 0.1384 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 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 : 393955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393955 -22.956365 -22.956365 -38.950351 12.012078 -9.9612724 -118.90186 -22.956365 0 394000 -22.956833 -22.956833 0.68018988 1.9069072 0.24680053 -0.11313814 -22.956833 0 394100 -22.956855 -22.956855 0.34874851 0.53037887 0.4302527 0.085613969 -22.956855 0 394200 -22.956855 -22.956855 0.003402718 -0.00014719204 0.0043550412 0.0060003049 -22.956855 0 394300 -22.956855 -22.956855 0.00073563474 -5.2456543e-05 -0.00010050018 0.0023598609 -22.956855 0 394400 -22.956855 -22.956855 4.6274207e-05 8.4979209e-05 7.220083e-05 -1.8357417e-05 -22.956855 0 394500 -22.956855 -22.956855 -7.9856367e-06 -7.1284095e-06 -9.4553668e-06 -7.3731338e-06 -22.956855 0 394515 -22.956855 -22.956855 -5.6951501e-06 -5.1562986e-06 -6.8021997e-06 -5.1269519e-06 -22.956855 0 Loop time of 1.22501 on 1 procs for 560 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 = -22.9563651188 -22.9568546635 -22.9568546635 Force two-norm initial, final = 0.129247 1.0634e-08 Force max component initial, final = 0.123364 7.05553e-09 Final line search alpha, max atom move = 1 7.05553e-09 Iterations, force evaluations = 560 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0563 | 1.0563 | 1.0563 | 0.0 | 86.23 Neigh | 0.019258 | 0.019258 | 0.019258 | 0.0 | 1.57 Comm | 0.035621 | 0.035621 | 0.035621 | 0.0 | 2.91 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.06 Other | | 0.113 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 394515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394515 -22.965957 -22.965957 -46.032004 14.501644 -11.913046 -140.68461 -22.965957 0 394600 -22.966647 -22.966647 -0.72744238 0.66920793 -0.94823225 -1.9033028 -22.966647 0 394700 -22.966658 -22.966658 -1.1102925 -0.6815644 0.11709545 -2.7664084 -22.966658 0 394800 -22.966659 -22.966659 -0.35965519 -0.11586989 -1.0148256 0.051729903 -22.966659 0 394900 -22.966659 -22.966659 0.057545108 -0.18286429 0.17510708 0.18039254 -22.966659 0 395000 -22.966659 -22.966659 -0.0041914193 -0.0079215923 -0.0019634457 -0.0026892199 -22.966659 0 395100 -22.966659 -22.966659 0.0015494744 0.002558513 0.00080932734 0.0012805829 -22.966659 0 395200 -22.966659 -22.966659 -0.00026782355 -0.0003940655 -0.00012499928 -0.00028440588 -22.966659 0 395300 -22.966659 -22.966659 -4.1160439e-07 -1.7861665e-07 1.7004414e-07 -1.2262407e-06 -22.966659 0 395400 -22.966659 -22.966659 -5.1203762e-09 7.3452479e-08 1.0902e-07 -1.9783361e-07 -22.966659 0 395500 -22.966659 -22.966659 9.0433757e-10 5.3124888e-10 2.5225318e-09 -3.4076795e-10 -22.966659 0 395519 -22.966659 -22.966659 -5.3386871e-11 -5.418422e-10 1.4420946e-11 3.6726064e-10 -22.966659 0 Loop time of 2.99916 on 1 procs for 1004 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 = -22.9659570473 -22.9666591077 -22.9666591077 Force two-norm initial, final = 0.153026 8.10571e-13 Force max component initial, final = 0.14592 5.6177e-13 Final line search alpha, max atom move = 1 5.6177e-13 Iterations, force evaluations = 1004 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4375 | 2.4375 | 2.4375 | 0.0 | 81.27 Neigh | 0.086059 | 0.086059 | 0.086059 | 0.0 | 2.87 Comm | 0.14335 | 0.14335 | 0.14335 | 0.0 | 4.78 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.01 Modify | 0.033388 | 0.033388 | 0.033388 | 0.0 | 1.11 Other | | 0.2986 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 395519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395519 -22.977101 -22.977101 -51.749535 15.834367 -13.137527 -157.94545 -22.977101 0 395600 -22.978007 -22.978007 0.44629625 -0.74219549 1.0656811 1.0154032 -22.978007 0 395700 -22.978012 -22.978012 -0.097597838 0.11775064 -0.5704988 0.15995465 -22.978012 0 395800 -22.978012 -22.978012 -0.13374586 -0.30478172 0.040833308 -0.13728915 -22.978012 0 395900 -22.978013 -22.978013 0.50154999 0.47279029 0.57218245 0.45967723 -22.978013 0 396000 -22.978013 -22.978013 -0.020157505 0.0014614206 -0.085834343 0.023900408 -22.978013 0 396100 -22.978013 -22.978013 -0.0038211573 -0.00081457034 0.0082575394 -0.018906441 -22.978013 0 396200 -22.978013 -22.978013 0.014043343 0.0085200614 0.019004874 0.014605094 -22.978013 0 396300 -22.978013 -22.978013 -0.00062615866 0.00068810985 -0.00059180114 -0.0019747847 -22.978013 0 396301 -22.978013 -22.978013 0.00079869066 0.001553404 0.00041348349 0.00042918453 -22.978013 0 Loop time of 2.13183 on 1 procs for 782 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 = -22.9771014232 -22.9780126349 -22.9780126349 Force two-norm initial, final = 0.171856 1.73584e-06 Force max component initial, final = 0.163764 1.60986e-06 Final line search alpha, max atom move = 1 1.60986e-06 Iterations, force evaluations = 782 1563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8243 | 1.8243 | 1.8243 | 0.0 | 85.58 Neigh | 0.06441 | 0.06441 | 0.06441 | 0.0 | 3.02 Comm | 0.0586 | 0.0586 | 0.0586 | 0.0 | 2.75 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.05 Other | | 0.1833 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 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 : 396301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396301 -22.989428 -22.989428 -56.319852 15.976304 -13.944926 -170.99093 -22.989428 0 396400 -22.990487 -22.990487 -3.0817804 1.4780944 -6.5275871 -4.1958486 -22.990487 0 396500 -22.990503 -22.990503 0.28952896 0.31264308 0.36179094 0.19415285 -22.990503 0 396600 -22.990503 -22.990503 0.051321137 0.052029681 0.052107049 0.049826681 -22.990503 0 396700 -22.990503 -22.990503 0.0001772701 0.0013764 -0.0033180781 0.0024734883 -22.990503 0 396757 -22.990503 -22.990503 0.0046190321 0.0016388216 0.014151311 -0.0019330364 -22.990503 0 Loop time of 0.796322 on 1 procs for 456 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 = -22.9894283242 -22.9905029287 -22.9905029287 Force two-norm initial, final = 0.185864 1.50305e-05 Force max component initial, final = 0.17722 1.46615e-05 Final line search alpha, max atom move = 1 1.46615e-05 Iterations, force evaluations = 456 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65362 | 0.65362 | 0.65362 | 0.0 | 82.08 Neigh | 0.033489 | 0.033489 | 0.033489 | 0.0 | 4.21 Comm | 0.036678 | 0.036678 | 0.036678 | 0.0 | 4.61 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.07 Other | | 0.07181 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 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 : 396757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396757 -23.002206 -23.002206 -58.292794 14.243319 -17.151123 -171.97058 -23.002206 0 396800 -23.003247 -23.003247 13.591307 25.345952 12.51585 2.9121193 -23.003247 0 396900 -23.003311 -23.003311 0.21990725 0.034180302 0.23261305 0.39292841 -23.003311 0 397000 -23.003311 -23.003311 0.080988214 0.014413268 0.097329082 0.13122229 -23.003311 0 397100 -23.003311 -23.003311 0.00083142904 0.0036211246 0.00059863743 -0.0017254749 -23.003311 0 397200 -23.003311 -23.003311 3.3514789e-05 0.00031160346 -0.00011410386 -9.6955241e-05 -23.003311 0 397300 -23.003311 -23.003311 0.00031140855 0.00050325533 0.00014143728 0.00028953305 -23.003311 0 397400 -23.003311 -23.003311 1.3830129e-05 5.6199078e-06 -2.814217e-05 6.4012649e-05 -23.003311 0 397463 -23.003311 -23.003311 1.9216421e-08 2.0298439e-08 -9.818007e-09 4.7168832e-08 -23.003311 0 Loop time of 1.8466 on 1 procs for 706 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0022058483 -23.0033114329 -23.0033114329 Force two-norm initial, final = 0.187142 2.1547e-09 Force max component initial, final = 0.17816 4.32761e-10 Final line search alpha, max atom move = 0.5 2.16381e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4724 | 1.4724 | 1.4724 | 0.0 | 79.74 Neigh | 0.093198 | 0.093198 | 0.093198 | 0.0 | 5.05 Comm | 0.06688 | 0.06688 | 0.06688 | 0.0 | 3.62 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.05 Other | | 0.2131 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 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 : 397463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397463 -23.014147 -23.014147 -52.00849 13.511119 -15.030794 -154.5058 -23.014147 0 397500 -23.015005 -23.015005 -4.8945327 -9.6677967 2.1695584 -7.18536 -23.015005 0 397600 -23.015063 -23.015063 -1.0303904 0.13051083 -1.6589406 -1.5627415 -23.015063 0 397700 -23.015063 -23.015063 -0.04567445 0.72509361 -0.51510263 -0.34701433 -23.015063 0 397800 -23.015063 -23.015063 0.016239598 0.02846984 0.033546668 -0.013297712 -23.015063 0 397900 -23.015063 -23.015063 -9.413747e-05 0.0022829548 0.0010337894 -0.0035991566 -23.015063 0 398000 -23.015063 -23.015063 -0.0013047305 -0.00024210734 -0.0014479429 -0.0022241414 -23.015063 0 398056 -23.015063 -23.015063 0.00023319736 -0.0016768228 0.00042831831 0.0019480966 -23.015063 0 Loop time of 1.12505 on 1 procs for 593 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 = -23.0141471095 -23.0150632749 -23.0150632749 Force two-norm initial, final = 0.16838 2.82181e-06 Force max component initial, final = 0.159999 2.0175e-06 Final line search alpha, max atom move = 1 2.0175e-06 Iterations, force evaluations = 593 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94756 | 0.94756 | 0.94756 | 0.0 | 84.22 Neigh | 0.0282 | 0.0282 | 0.0282 | 0.0 | 2.51 Comm | 0.050384 | 0.050384 | 0.050384 | 0.0 | 4.48 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.07 Other | | 0.09788 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 398056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398056 -23.023375 -23.023375 -39.36992 10.016413 -11.860704 -116.26547 -23.023375 0 398100 -23.023867 -23.023867 -1.0830255 1.2649587 -5.7478996 1.2338644 -23.023867 0 398200 -23.02389 -23.02389 0.24773877 0.41896275 0.27367202 0.050581545 -23.02389 0 398300 -23.02389 -23.02389 -0.051351043 -0.069454933 -0.071619817 -0.012978378 -23.02389 0 398400 -23.02389 -23.02389 -0.00014547329 -1.893654e-05 8.8510079e-05 -0.00050599341 -23.02389 0 398458 -23.02389 -23.02389 -6.4769177e-07 -1.9985438e-06 1.780377e-07 -1.2256919e-07 -23.02389 0 Loop time of 0.66671 on 1 procs for 402 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.02337515 -23.0238898965 -23.0238898965 Force two-norm initial, final = 0.12683 1.14454e-08 Force max component initial, final = 0.120354 2.49149e-09 Final line search alpha, max atom move = 0.5 1.24575e-09 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54466 | 0.54466 | 0.54466 | 0.0 | 81.69 Neigh | 0.029054 | 0.029054 | 0.029054 | 0.0 | 4.36 Comm | 0.025271 | 0.025271 | 0.025271 | 0.0 | 3.79 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.08 Other | | 0.06708 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 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 : 398458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398458 -23.027725 -23.027725 -18.206029 5.2411085 -6.374435 -53.48476 -23.027725 0 398500 -23.027826 -23.027826 5.8580164 -1.1225132 8.2361414 10.460421 -23.027826 0 398600 -23.02783 -23.02783 0.066165676 0.12732872 0.10648228 -0.035313972 -23.02783 0 398700 -23.02783 -23.02783 0.0041192871 -0.10481128 -0.020925562 0.13809471 -23.02783 0 398800 -23.02783 -23.02783 -0.02203073 -0.033092344 -0.0032888096 -0.029711037 -23.02783 0 398900 -23.02783 -23.02783 -0.00017343929 -0.00023140292 -0.00026720981 -2.1705142e-05 -23.02783 0 399000 -23.02783 -23.02783 1.1055278e-05 1.8280057e-05 1.8960445e-05 -4.0746685e-06 -23.02783 0 399100 -23.02783 -23.02783 -9.4276285e-08 -3.1692873e-06 -3.1066534e-06 5.9931118e-06 -23.02783 0 399164 -23.02783 -23.02783 2.4677954e-09 6.0107464e-08 -5.6785669e-08 4.0815913e-09 -23.02783 0 Loop time of 1.70608 on 1 procs for 706 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0277249407 -23.0278304707 -23.0278304707 Force two-norm initial, final = 0.0585036 3.70625e-10 Force max component initial, final = 0.0553511 7.10193e-11 Final line search alpha, max atom move = 0.5 3.55096e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4513 | 1.4513 | 1.4513 | 0.0 | 85.06 Neigh | 0.027933 | 0.027933 | 0.027933 | 0.0 | 1.64 Comm | 0.08366 | 0.08366 | 0.08366 | 0.0 | 4.90 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.05 Other | | 0.1421 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 399164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399164 -23.025791 -23.025791 9.9752871 0.50859234 1.3248181 28.092451 -23.025791 0 399200 -23.025817 -23.025817 -0.55409256 -0.22470794 0.6809325 -2.1185022 -23.025817 0 399300 -23.025818 -23.025818 -0.058069672 -0.052603232 -0.087897383 -0.0337084 -23.025818 0 399400 -23.025818 -23.025818 -0.00019466851 0.00095997457 -0.0010748437 -0.00046913644 -23.025818 0 399500 -23.025818 -23.025818 0.00016043067 0.00026612249 0.00013146707 8.3702456e-05 -23.025818 0 399526 -23.025818 -23.025818 -1.1053601e-08 6.0259174e-08 -3.1511185e-08 -6.1908794e-08 -23.025818 0 Loop time of 1.04399 on 1 procs for 362 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0257907858 -23.0258181176 -23.0258181176 Force two-norm initial, final = 0.0304132 4.5414e-09 Force max component initial, final = 0.0290694 1.01654e-09 Final line search alpha, max atom move = 0.5 5.08271e-10 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8771 | 0.8771 | 0.8771 | 0.0 | 84.01 Neigh | 0.0077889 | 0.0077889 | 0.0077889 | 0.0 | 0.75 Comm | 0.05152 | 0.05152 | 0.05152 | 0.0 | 4.93 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.04 Other | | 0.107 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 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 : 399526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399526 -23.017956 -23.017956 36.625313 -6.673553 8.5637797 107.98571 -23.017956 0 399600 -23.018342 -23.018342 0.05475667 0.9296444 1.4898082 -2.2551826 -23.018342 0 399700 -23.018348 -23.018348 0.26698902 0.056694939 0.70608957 0.038182558 -23.018348 0 399800 -23.018349 -23.018349 0.24691375 0.0048325258 0.60498157 0.13092714 -23.018349 0 399900 -23.018349 -23.018349 -0.0212305 -0.12394327 0.080249296 -0.019997525 -23.018349 0 400000 -23.018349 -23.018349 -0.0017965941 0.0016413383 -0.0073245009 0.00029338014 -23.018349 0 400100 -23.018349 -23.018349 -2.7149916e-05 -8.9588513e-05 1.667171e-06 6.4715955e-06 -23.018349 0 400133 -23.018349 -23.018349 7.5873113e-05 0.00010153957 -5.953571e-05 0.00018561547 -23.018349 0 Loop time of 1.19661 on 1 procs for 607 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 = -23.0179559046 -23.0183485741 -23.0183485741 Force two-norm initial, final = 0.117442 2.32966e-07 Force max component initial, final = 0.111748 1.92071e-07 Final line search alpha, max atom move = 1 1.92071e-07 Iterations, force evaluations = 607 1213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94862 | 0.94862 | 0.94862 | 0.0 | 79.28 Neigh | 0.049626 | 0.049626 | 0.049626 | 0.0 | 4.15 Comm | 0.034806 | 0.034806 | 0.034806 | 0.0 | 2.91 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.06 Other | | 0.1626 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 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 : 400133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400133 -23.006249 -23.006249 57.551689 -12.142408 14.308579 170.4889 -23.006249 0 400200 -23.00715 -23.00715 4.0099407 -1.7034474 5.349362 8.3839076 -23.00715 0 400300 -23.007161 -23.007161 -0.69706025 -0.56438626 -1.0937417 -0.43305275 -23.007161 0 400400 -23.007162 -23.007162 -0.753653 -0.19096592 -0.77632775 -1.2936653 -23.007162 0 400500 -23.007162 -23.007162 -0.51176253 -0.5798625 -0.13551312 -0.81991197 -23.007162 0 400600 -23.007162 -23.007162 0.0010225429 0.000851057 0.00082481785 0.0013917538 -23.007162 0 400700 -23.007162 -23.007162 -6.5978809e-06 0.00018149929 6.2771038e-06 -0.00020757004 -23.007162 0 400800 -23.007162 -23.007162 -1.6488966e-06 -4.5003954e-06 -4.3062194e-08 -4.0323219e-07 -23.007162 0 400822 -23.007162 -23.007162 5.4501267e-08 -1.5396428e-06 1.1861184e-07 1.5845348e-06 -23.007162 0 Loop time of 1.48595 on 1 procs for 689 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 = -23.0062494436 -23.0071620722 -23.0071620722 Force two-norm initial, final = 0.185357 2.33732e-09 Force max component initial, final = 0.176467 1.63998e-09 Final line search alpha, max atom move = 1 1.63998e-09 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1988 | 1.1988 | 1.1988 | 0.0 | 80.68 Neigh | 0.047448 | 0.047448 | 0.047448 | 0.0 | 3.19 Comm | 0.10338 | 0.10338 | 0.10338 | 0.0 | 6.96 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.07 Other | | 0.1351 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 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 : 400822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400822 -22.993008 -22.993008 68.306172 -14.612706 16.795467 202.73576 -22.993008 0 400900 -22.994248 -22.994248 3.518687 2.750383 0.75832959 7.0473483 -22.994248 0 401000 -22.994259 -22.994259 0.14931417 -0.18012673 0.054139813 0.57392944 -22.994259 0 401100 -22.994259 -22.994259 0.49125398 0.42290633 0.57975478 0.47110084 -22.994259 0 401200 -22.994259 -22.994259 -0.048169115 0.10915758 -0.18912137 -0.064543555 -22.994259 0 401300 -22.994259 -22.994259 -0.0087521724 -0.016618364 -0.009893177 0.00025502432 -22.994259 0 401400 -22.994259 -22.994259 9.6991388e-05 -0.0030915126 0.0028283945 0.00055409217 -22.994259 0 401500 -22.994259 -22.994259 0.0010022605 0.0012109173 0.00089877462 0.00089708971 -22.994259 0 401600 -22.994259 -22.994259 -5.0750383e-06 -3.1408827e-06 -1.4464084e-06 -1.0637824e-05 -22.994259 0 401700 -22.994259 -22.994259 -2.0147747e-08 5.6973558e-09 4.6257161e-09 -7.0766314e-08 -22.994259 0 401765 -22.994259 -22.994259 2.7646952e-09 2.1325909e-09 3.6392472e-09 2.5222475e-09 -22.994259 0 Loop time of 3.36442 on 1 procs for 943 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 = -22.9930082651 -22.9942591375 -22.9942591375 Force two-norm initial, final = 0.220342 5.19632e-12 Force max component initial, final = 0.209917 3.76946e-12 Final line search alpha, max atom move = 1 3.76946e-12 Iterations, force evaluations = 943 1885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8505 | 2.8505 | 2.8505 | 0.0 | 84.73 Neigh | 0.026163 | 0.026163 | 0.026163 | 0.0 | 0.78 Comm | 0.1287 | 0.1287 | 0.1287 | 0.0 | 3.83 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.01 Modify | 0.0014899 | 0.0014899 | 0.0014899 | 0.0 | 0.04 Other | | 0.3573 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 401765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401765 -22.97991 -22.97991 69.45154 -18.236489 17.563725 209.02738 -22.97991 0 401800 -22.981131 -22.981131 -15.05618 -11.549993 -17.90057 -15.717976 -22.981131 0 401900 -22.981213 -22.981213 -0.7504899 -0.71055534 -0.95001282 -0.59090155 -22.981213 0 402000 -22.981214 -22.981214 0.035800699 -0.26764571 0.59507296 -0.22002515 -22.981214 0 402100 -22.981214 -22.981214 0.15628094 0.31585164 -0.17267198 0.32566317 -22.981214 0 402200 -22.981215 -22.981215 0.020749882 -0.03405992 -0.0023557788 0.098665345 -22.981215 0 402300 -22.981215 -22.981215 0.003448936 -0.00013098344 0.0049798856 0.0054979059 -22.981215 0 402400 -22.981215 -22.981215 1.3734922e-05 1.8986147e-05 -2.1235656e-05 4.3454276e-05 -22.981215 0 402471 -22.981215 -22.981215 -8.8373132e-08 6.3486998e-07 -3.4298578e-07 -5.5700359e-07 -22.981215 0 Loop time of 1.97766 on 1 procs for 706 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9799098214 -22.9812145768 -22.9812145768 Force two-norm initial, final = 0.227382 2.17671e-08 Force max component initial, final = 0.216522 4.73525e-09 Final line search alpha, max atom move = 0.5 2.36763e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5504 | 1.5504 | 1.5504 | 0.0 | 78.39 Neigh | 0.14986 | 0.14986 | 0.14986 | 0.0 | 7.58 Comm | 0.089912 | 0.089912 | 0.089912 | 0.0 | 4.55 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.01 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.05 Other | | 0.1862 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 402471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402471 -22.967892 -22.967892 66.150333 -17.762667 15.944428 200.26924 -22.967892 0 402500 -22.968974 -22.968974 -5.8788568 12.165767 3.7786048 -33.580942 -22.968974 0 402600 -22.96906 -22.96906 -0.21759954 0.13029833 -0.61797769 -0.16511927 -22.96906 0 402700 -22.96906 -22.96906 -0.0064629889 -0.068460985 -0.14619694 0.19526896 -22.96906 0 402800 -22.96906 -22.96906 -0.10601184 -0.01059922 -0.00017272586 -0.30726358 -22.96906 0 402900 -22.96906 -22.96906 -0.096591007 -0.092347066 -0.074588907 -0.12283705 -22.96906 0 403000 -22.96906 -22.96906 -0.034536648 -0.012889205 0.0037085432 -0.094429281 -22.96906 0 403100 -22.96906 -22.96906 0.004436206 0.0023288024 0.0067696797 0.0042101358 -22.96906 0 403200 -22.96906 -22.96906 0.0002964839 -0.00013928228 0.00091113445 0.00011759954 -22.96906 0 403300 -22.96906 -22.96906 -6.0217505e-08 -6.3904947e-07 -2.7601107e-07 7.3440803e-07 -22.96906 0 403363 -22.96906 -22.96906 5.8012861e-09 1.6670339e-08 2.7450982e-08 -2.6717463e-08 -22.96906 0 Loop time of 2.97038 on 1 procs for 892 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 = -22.9678918857 -22.9690602743 -22.9690602743 Force two-norm initial, final = 0.217537 4.61566e-11 Force max component initial, final = 0.20754 2.84583e-11 Final line search alpha, max atom move = 1 2.84583e-11 Iterations, force evaluations = 892 1783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6549 | 2.6549 | 2.6549 | 0.0 | 89.38 Neigh | 0.034721 | 0.034721 | 0.034721 | 0.0 | 1.17 Comm | 0.083402 | 0.083402 | 0.083402 | 0.0 | 2.81 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.01 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.03 Other | | 0.1961 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 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 : 403363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403363 -22.957435 -22.957435 57.63366 -17.664458 13.959766 176.60567 -22.957435 0 403400 -22.958308 -22.958308 2.5189207 23.337828 2.0483961 -17.829462 -22.958308 0 403500 -22.958356 -22.958356 0.53437412 0.85540538 0.14805165 0.59966532 -22.958356 0 403600 -22.958356 -22.958356 -0.070050869 -0.25451435 0.13417265 -0.089810904 -22.958356 0 403700 -22.958357 -22.958357 -0.072164735 0.14989147 -0.51235424 0.14596856 -22.958357 0 403800 -22.958357 -22.958357 0.0002558961 0.0013503104 0.001912382 -0.0024950041 -22.958357 0 403900 -22.958357 -22.958357 4.5260617e-06 -4.0215647e-05 4.8284911e-05 5.5089215e-06 -22.958357 0 404000 -22.958357 -22.958357 4.2006102e-08 1.8766083e-07 1.4274572e-07 -2.0438825e-07 -22.958357 0 404100 -22.958357 -22.958357 1.9179983e-09 8.7852433e-09 6.9248438e-09 -9.9560923e-09 -22.958357 0 404134 -22.958357 -22.958357 2.8467689e-08 3.616261e-08 2.0596457e-08 2.8643999e-08 -22.958357 0 Loop time of 2.17835 on 1 procs for 771 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 = -22.9574353773 -22.958356593 -22.958356593 Force two-norm initial, final = 0.192074 5.41961e-11 Force max component initial, final = 0.183096 3.75087e-11 Final line search alpha, max atom move = 1 3.75087e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.87 | 1.87 | 1.87 | 0.0 | 85.84 Neigh | 0.051641 | 0.051641 | 0.051641 | 0.0 | 2.37 Comm | 0.082375 | 0.082375 | 0.082375 | 0.0 | 3.78 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.05 Other | | 0.1731 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 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 : 404134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404134 -22.94869 -22.94869 48.978841 -14.869253 11.750398 150.05538 -22.94869 0 404200 -22.949346 -22.949346 0.8147303 0.33944695 1.3428618 0.76188215 -22.949346 0 404300 -22.949355 -22.949355 0.11387741 -0.13357506 0.32468099 0.1505263 -22.949355 0 404400 -22.949355 -22.949355 -0.13881742 -0.16217206 -0.13792909 -0.11635112 -22.949355 0 404500 -22.949356 -22.949356 -0.017124889 -0.0080939412 -0.020294838 -0.022985889 -22.949356 0 404600 -22.949356 -22.949356 0.012108319 0.0037562706 -0.020888316 0.053457002 -22.949356 0 404700 -22.949356 -22.949356 0.0055720542 0.0025545625 0.020827387 -0.006665787 -22.949356 0 404800 -22.949356 -22.949356 -0.0075113975 -0.0089436041 -0.0057937044 -0.0077968839 -22.949356 0 404900 -22.949356 -22.949356 0.00135918 -0.010264087 0.0086076751 0.0057339519 -22.949356 0 405000 -22.949356 -22.949356 -1.0178497e-07 -3.4367871e-06 -6.1380033e-07 3.7452325e-06 -22.949356 0 405060 -22.949356 -22.949356 3.071038e-09 7.9864565e-09 -8.0612694e-09 9.2879267e-09 -22.949356 0 Loop time of 2.14628 on 1 procs for 926 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 = -22.9486898374 -22.9493555102 -22.9493555102 Force two-norm initial, final = 0.16308 1.54471e-11 Force max component initial, final = 0.15563 9.63285e-12 Final line search alpha, max atom move = 1 9.63285e-12 Iterations, force evaluations = 926 1849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8375 | 1.8375 | 1.8375 | 0.0 | 85.61 Neigh | 0.020717 | 0.020717 | 0.020717 | 0.0 | 0.97 Comm | 0.081374 | 0.081374 | 0.081374 | 0.0 | 3.79 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0013986 | 0.0013986 | 0.0013986 | 0.0 | 0.07 Other | | 0.205 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405060 -22.941721 -22.941721 39.502878 -12.791851 9.2825205 122.01797 -22.941721 0 405100 -22.942133 -22.942133 -0.85101346 -4.2008442 1.2892128 0.35859105 -22.942133 0 405200 -22.942156 -22.942156 0.52265844 0.37982636 0.66135444 0.52679452 -22.942156 0 405300 -22.942157 -22.942157 -0.059181462 -0.23011779 0.0131694 0.039404001 -22.942157 0 405400 -22.942157 -22.942157 -0.0046527965 -0.046395996 0.02463086 0.0078067471 -22.942157 0 405500 -22.942157 -22.942157 0.00010420586 0.00041150598 0.0010877733 -0.0011866617 -22.942157 0 405527 -22.942157 -22.942157 -2.550263e-05 6.7448993e-05 0.00029169808 -0.00043565496 -22.942157 0 Loop time of 1.09621 on 1 procs for 467 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 = -22.9417212981 -22.9421566148 -22.9421566148 Force two-norm initial, final = 0.132495 5.59625e-07 Force max component initial, final = 0.126594 4.51988e-07 Final line search alpha, max atom move = 1 4.51988e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88821 | 0.88821 | 0.88821 | 0.0 | 81.03 Neigh | 0.044972 | 0.044972 | 0.044972 | 0.0 | 4.10 Comm | 0.046307 | 0.046307 | 0.046307 | 0.0 | 4.22 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.07 Other | | 0.1158 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59663 ave 59663 max 59663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59663 Ave neighs/atom = 514.336 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 : 405527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405527 -22.936527 -22.936527 28.482754 -10.708096 6.6329846 89.523375 -22.936527 0 405600 -22.936769 -22.936769 0.92252635 -0.44975041 2.5660137 0.65131579 -22.936769 0 405700 -22.936771 -22.936771 0.07033261 0.11382909 0.0820045 0.015164241 -22.936771 0 405800 -22.936771 -22.936771 -0.013120681 -0.028032581 -0.017054268 0.0057248052 -22.936771 0 405900 -22.936771 -22.936771 0.0050596274 -0.011819553 0.020975512 0.0060229234 -22.936771 0 405974 -22.936771 -22.936771 -7.0570707e-06 9.2701231e-05 7.8268577e-05 -0.00019214102 -22.936771 0 Loop time of 0.956285 on 1 procs for 447 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9365270701 -22.9367705521 -22.9367705521 Force two-norm initial, final = 0.0974346 3.65867e-07 Force max component initial, final = 0.0929065 1.99401e-07 Final line search alpha, max atom move = 0.5 9.97007e-08 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79674 | 0.79674 | 0.79674 | 0.0 | 83.32 Neigh | 0.018601 | 0.018601 | 0.018601 | 0.0 | 1.95 Comm | 0.046471 | 0.046471 | 0.046471 | 0.0 | 4.86 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.07 Other | | 0.09371 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59576 ave 59576 max 59576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59576 Ave neighs/atom = 513.586 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 : 405974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405974 -22.933079 -22.933079 19.058376 -7.5124408 4.6746894 60.012879 -22.933079 0 406000 -22.933177 -22.933177 2.7226281 0.63680132 7.9228111 -0.39172809 -22.933177 0 406100 -22.933187 -22.933187 0.1923423 0.61777396 1.4165468 -1.4572938 -22.933187 0 406200 -22.933188 -22.933188 -0.24321764 -0.37903521 -0.50172724 0.15110954 -22.933188 0 406300 -22.933188 -22.933188 -0.044607609 0.091756786 0.16407867 -0.38965828 -22.933188 0 406400 -22.933188 -22.933188 -0.015494547 -0.020548366 -0.022263627 -0.003671649 -22.933188 0 406460 -22.933188 -22.933188 -5.047404e-05 -0.00025685606 0.00016604441 -6.0610474e-05 -22.933188 0 Loop time of 1.34376 on 1 procs for 486 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 = -22.9330785679 -22.9331876742 -22.9331876742 Force two-norm initial, final = 0.0653142 9.45073e-07 Force max component initial, final = 0.0622939 2.66661e-07 Final line search alpha, max atom move = 1 2.66661e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1382 | 1.1382 | 1.1382 | 0.0 | 84.70 Neigh | 0.023121 | 0.023121 | 0.023121 | 0.0 | 1.72 Comm | 0.057729 | 0.057729 | 0.057729 | 0.0 | 4.30 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.06 Other | | 0.1238 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59560 ave 59560 max 59560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59560 Ave neighs/atom = 513.448 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 : 406460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406460 -22.931357 -22.931357 9.8788501 -2.6316041 2.253236 30.014919 -22.931357 0 406500 -22.931383 -22.931383 -1.8348187 -2.0343647 -1.3279018 -2.1421894 -22.931383 0 406600 -22.931384 -22.931384 -0.27079633 -0.35375007 -0.23881235 -0.21982657 -22.931384 0 406700 -22.931384 -22.931384 0.055569348 0.070235478 0.041995265 0.054477301 -22.931384 0 406800 -22.931384 -22.931384 0.00028006188 0.00063393529 -0.0016908981 0.0018971484 -22.931384 0 406900 -22.931384 -22.931384 -7.9975601e-07 -6.9964533e-07 1.1061683e-07 -1.8102395e-06 -22.931384 0 406939 -22.931384 -22.931384 -1.3906187e-08 -1.5494033e-08 5.9000797e-09 -3.2124608e-08 -22.931384 0 Loop time of 1.4507 on 1 procs for 479 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9313565339 -22.9313844362 -22.9313844362 Force two-norm initial, final = 0.0325458 1.62341e-10 Force max component initial, final = 0.0311602 3.33504e-11 Final line search alpha, max atom move = 0.5 1.66752e-11 Iterations, force evaluations = 479 957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2857 | 1.2857 | 1.2857 | 0.0 | 88.62 Neigh | 0.0078573 | 0.0078573 | 0.0078573 | 0.0 | 0.54 Comm | 0.028629 | 0.028629 | 0.028629 | 0.0 | 1.97 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.05 Other | | 0.1277 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59544 ave 59544 max 59544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59544 Ave neighs/atom = 513.31 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 : 406939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406939 -22.931345 -22.931345 0.065504268 -0.31286721 0.285278 0.22410201 -22.931345 0 407000 -22.931345 -22.931345 -0.0057346901 -0.0059586117 -0.022048777 0.010803318 -22.931345 0 407100 -22.931345 -22.931345 -6.2482973e-05 3.4161819e-05 -0.00011732717 -0.00010428357 -22.931345 0 407200 -22.931345 -22.931345 -3.0279587e-05 -4.9445248e-05 -2.5621296e-05 -1.5772215e-05 -22.931345 0 407255 -22.931345 -22.931345 6.4359035e-07 3.7309337e-07 1.1029273e-06 4.5475041e-07 -22.931345 0 Loop time of 0.726049 on 1 procs for 316 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 = -22.931344577 -22.9313445921 -22.9313445921 Force two-norm initial, final = 0.000547825 1.30852e-09 Force max component initial, final = 0.000324829 1.1451e-09 Final line search alpha, max atom move = 1 1.1451e-09 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59395 | 0.59395 | 0.59395 | 0.0 | 81.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048193 | 0.048193 | 0.048193 | 0.0 | 6.64 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.01 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.06 Other | | 0.08338 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407255 -22.933051 -22.933051 -8.443255 3.9172278 -2.0089847 -27.238008 -22.933051 0 407300 -22.933073 -22.933073 -0.25578095 -1.4806861 2.2578918 -1.5445485 -22.933073 0 407400 -22.933075 -22.933075 -0.15954996 -0.84994657 0.68887533 -0.31757865 -22.933075 0 407500 -22.933075 -22.933075 0.061904922 -0.077774767 0.16710723 0.0963823 -22.933075 0 407600 -22.933075 -22.933075 -0.093562614 -0.1717055 -0.11035646 0.0013741218 -22.933075 0 407665 -22.933075 -22.933075 0.00012811775 -4.170196e-05 0.00065659385 -0.00023053862 -22.933075 0 Loop time of 0.686954 on 1 procs for 410 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 = -22.9330506121 -22.9330746885 -22.9330746885 Force two-norm initial, final = 0.0297246 2.72733e-06 Force max component initial, final = 0.0282794 6.81658e-07 Final line search alpha, max atom move = 1 6.81658e-07 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57551 | 0.57551 | 0.57551 | 0.0 | 83.78 Neigh | 0.0044658 | 0.0044658 | 0.0044658 | 0.0 | 0.65 Comm | 0.026099 | 0.026099 | 0.026099 | 0.0 | 3.80 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.07 Other | | 0.08027 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407665 -22.936476 -22.936476 -17.424753 6.6171472 -4.0284267 -54.862978 -22.936476 0 407700 -22.93657 -22.93657 0.64569355 2.9239155 -1.0661828 0.079347966 -22.93657 0 407800 -22.936574 -22.936574 -0.19819819 -0.31473251 -0.17316143 -0.10670062 -22.936574 0 407900 -22.936575 -22.936575 -0.034985797 0.21936384 0.015228427 -0.33954966 -22.936575 0 408000 -22.936575 -22.936575 0.088099938 -0.00089847181 0.15170048 0.1134978 -22.936575 0 408100 -22.936575 -22.936575 0.0042999413 0.00039845541 -0.0020358915 0.01453726 -22.936575 0 408174 -22.936575 -22.936575 -0.00080213779 -0.00098414256 -0.0010028419 -0.00041942892 -22.936575 0 Loop time of 1.29258 on 1 procs for 509 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 = -22.9364759958 -22.9365748983 -22.9365748983 Force two-norm initial, final = 0.0596845 1.52709e-06 Force max component initial, final = 0.0569568 1.04099e-06 Final line search alpha, max atom move = 1 1.04099e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1217 | 1.1217 | 1.1217 | 0.0 | 86.78 Neigh | 0.022694 | 0.022694 | 0.022694 | 0.0 | 1.76 Comm | 0.030969 | 0.030969 | 0.030969 | 0.0 | 2.40 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.06 Other | | 0.1163 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 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 : 408174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408174 -22.941645 -22.941645 -26.725177 8.6648786 -6.6384503 -82.20196 -22.941645 0 408200 -22.941847 -22.941847 2.6421439 2.7558031 3.0297986 2.14083 -22.941847 0 408300 -22.941868 -22.941868 -0.35725671 -0.95110297 -0.089147826 -0.031519332 -22.941868 0 408400 -22.941869 -22.941869 -0.014400647 -0.017582919 -0.016090548 -0.0095284725 -22.941869 0 408500 -22.941869 -22.941869 -0.0012342215 -0.0022304456 -0.00019542852 -0.0012767905 -22.941869 0 408529 -22.941869 -22.941869 -1.6490891e-08 -1.9907344e-06 8.3900327e-07 1.1022585e-06 -22.941869 0 Loop time of 0.87521 on 1 procs for 355 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9416446369 -22.9418685842 -22.9418685842 Force two-norm initial, final = 0.0892908 3.59726e-08 Force max component initial, final = 0.0853275 7.39578e-09 Final line search alpha, max atom move = 0.5 3.69789e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70826 | 0.70826 | 0.70826 | 0.0 | 80.92 Neigh | 0.03363 | 0.03363 | 0.03363 | 0.0 | 3.84 Comm | 0.053595 | 0.053595 | 0.053595 | 0.0 | 6.12 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.05 Other | | 0.07914 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 408529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408529 -22.948584 -22.948584 -34.503331 11.140792 -7.8579146 -106.79287 -22.948584 0 408600 -22.948965 -22.948965 2.326266 3.5047311 7.9814265 -4.5073597 -22.948965 0 408700 -22.948975 -22.948975 -0.35143715 -0.054097321 -0.9151534 -0.085060724 -22.948975 0 408800 -22.948976 -22.948976 -0.21451639 -0.3638949 -0.12217734 -0.15747694 -22.948976 0 408900 -22.948976 -22.948976 0.029144597 0.031415709 0.025501234 0.030516849 -22.948976 0 409000 -22.948976 -22.948976 -0.00038225288 -0.0033782515 -0.012550521 0.014782014 -22.948976 0 409100 -22.948976 -22.948976 5.6454699e-05 -9.1600767e-05 2.9623381e-05 0.00023134148 -22.948976 0 409200 -22.948976 -22.948976 1.3754106e-05 8.1004487e-06 1.8996504e-05 1.4165365e-05 -22.948976 0 409300 -22.948976 -22.948976 6.3189009e-08 -5.4297245e-07 9.5476177e-07 -2.2222229e-07 -22.948976 0 409400 -22.948976 -22.948976 -1.3836065e-09 1.4707164e-07 1.4400291e-07 -2.9522537e-07 -22.948976 0 409500 -22.948976 -22.948976 1.4338032e-09 1.5652394e-07 -1.6786671e-07 1.5644186e-08 -22.948976 0 409568 -22.948976 -22.948976 1.8566951e-08 1.398037e-07 -2.5203361e-07 1.6793076e-07 -22.948976 0 Loop time of 3.00949 on 1 procs for 1039 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 = -22.9485844432 -22.9489764065 -22.9489764065 Force two-norm initial, final = 0.116023 3.78338e-10 Force max component initial, final = 0.11083 2.61496e-10 Final line search alpha, max atom move = 1 2.61496e-10 Iterations, force evaluations = 1039 2077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6203 | 2.6203 | 2.6203 | 0.0 | 87.07 Neigh | 0.034755 | 0.034755 | 0.034755 | 0.0 | 1.15 Comm | 0.087613 | 0.087613 | 0.087613 | 0.0 | 2.91 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.01 Modify | 0.001472 | 0.001472 | 0.001472 | 0.0 | 0.05 Other | | 0.265 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 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 : 409568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409568 -22.957297 -22.957297 -42.766949 12.608098 -10.167198 -130.74175 -22.957297 0 409600 -22.95784 -22.95784 5.0740393 2.328142 5.5468352 7.3471407 -22.95784 0 409700 -22.957893 -22.957893 0.56445423 1.5004937 -1.017181 1.2100499 -22.957893 0 409800 -22.957894 -22.957894 0.092224656 0.2201461 0.15477844 -0.098250578 -22.957894 0 409900 -22.957894 -22.957894 0.029098494 -0.16615033 0.1058042 0.14764161 -22.957894 0 410000 -22.957894 -22.957894 -0.013376315 -0.023988893 -0.0090186119 -0.0071214408 -22.957894 0 410100 -22.957894 -22.957894 -8.3486235e-06 -7.0234257e-05 1.3074652e-05 3.2113734e-05 -22.957894 0 410200 -22.957894 -22.957894 7.3547181e-08 4.3957776e-07 -6.4426077e-07 4.2532456e-07 -22.957894 0 410294 -22.957894 -22.957894 1.1409735e-09 -7.1530277e-11 1.2036776e-09 2.2907733e-09 -22.957894 0 Loop time of 1.8085 on 1 procs for 726 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 = -22.9572970915 -22.9578942551 -22.9578942551 Force two-norm initial, final = 0.141999 3.0007e-11 Force max component initial, final = 0.135647 5.63737e-12 Final line search alpha, max atom move = 1 5.63737e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.553 | 1.553 | 1.553 | 0.0 | 85.87 Neigh | 0.028059 | 0.028059 | 0.028059 | 0.0 | 1.55 Comm | 0.050238 | 0.050238 | 0.050238 | 0.0 | 2.78 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0012302 | 0.0012302 | 0.0012302 | 0.0 | 0.07 Other | | 0.1758 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 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 : 410294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410294 -22.967698 -22.967698 -49.510573 14.495815 -11.689255 -151.33828 -22.967698 0 410300 -22.968252 -22.968252 -5.8216292 5.4241934 -25.412904 2.5238228 -22.968252 0 410400 -22.968509 -22.968509 -0.3935423 3.2717268 -0.70915237 -3.7432013 -22.968509 0 410500 -22.968517 -22.968517 -0.40919761 -0.76616431 -1.3422652 0.88083673 -22.968517 0 410600 -22.968517 -22.968517 0.20970431 0.39782465 0.90397353 -0.67268524 -22.968517 0 410700 -22.968517 -22.968517 -0.0090028739 -0.030236277 -0.0082934139 0.011521069 -22.968517 0 410800 -22.968517 -22.968517 -0.0047734318 -0.0068625222 -0.0026418305 -0.0048159428 -22.968517 0 410900 -22.968517 -22.968517 -0.0038991867 -0.0039351212 -0.004323475 -0.003438964 -22.968517 0 411000 -22.968517 -22.968517 0.0036530847 0.0036747475 0.0036268183 0.0036576882 -22.968517 0 411100 -22.968517 -22.968517 -0.00059448408 -0.0006960069 -0.00098352822 -0.00010391713 -22.968517 0 411200 -22.968517 -22.968517 -3.882693e-05 2.2662969e-05 -8.7176588e-05 -5.1967171e-05 -22.968517 0 411300 -22.968517 -22.968517 -0.00016950138 -0.00014267763 -0.00018086658 -0.00018495993 -22.968517 0 411351 -22.968517 -22.968517 -1.8712471e-08 2.4883561e-08 -2.7134622e-07 1.9032525e-07 -22.968517 0 Loop time of 2.58781 on 1 procs for 1057 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9676977758 -22.9685173967 -22.9685173967 Force two-norm initial, final = 0.164423 2.10948e-08 Force max component initial, final = 0.156964 3.87212e-09 Final line search alpha, max atom move = 0.5 1.93606e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1636 | 2.1636 | 2.1636 | 0.0 | 83.61 Neigh | 0.062365 | 0.062365 | 0.062365 | 0.0 | 2.41 Comm | 0.10273 | 0.10273 | 0.10273 | 0.0 | 3.97 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.01 Modify | 0.0015867 | 0.0015867 | 0.0015867 | 0.0 | 0.06 Other | | 0.2572 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 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 : 411351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411351 -22.979565 -22.979565 -55.028342 15.070986 -12.562047 -167.59397 -22.979565 0 411400 -22.980556 -22.980556 1.606831 1.7770479 1.2784863 1.7649588 -22.980556 0 411500 -22.980594 -22.980594 0.13891875 -0.23378734 -0.92549944 1.576043 -22.980594 0 411600 -22.980594 -22.980594 -0.008169352 0.12734512 -0.063971208 -0.087881967 -22.980594 0 411700 -22.980594 -22.980594 -0.0042346986 -0.0032778184 -0.0057115433 -0.0037147342 -22.980594 0 411800 -22.980594 -22.980594 -0.00065222906 0.00034639912 0.0046028235 -0.0069059099 -22.980594 0 411900 -22.980594 -22.980594 -0.00074592297 -0.0045308975 -0.0038790926 0.0061722212 -22.980594 0 412000 -22.980594 -22.980594 0.00042907688 0.00091076266 0.00048775177 -0.00011128379 -22.980594 0 412078 -22.980594 -22.980594 -1.4075278e-07 1.0172374e-08 -4.5582366e-07 2.3392955e-08 -22.980594 0 Loop time of 1.58195 on 1 procs for 727 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 = -22.9795647545 -22.9805940159 -22.9805940159 Force two-norm initial, final = 0.18203 2.98988e-08 Force max component initial, final = 0.173757 6.67244e-09 Final line search alpha, max atom move = 1 6.67244e-09 Iterations, force evaluations = 727 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3122 | 1.3122 | 1.3122 | 0.0 | 82.95 Neigh | 0.038201 | 0.038201 | 0.038201 | 0.0 | 2.41 Comm | 0.053755 | 0.053755 | 0.053755 | 0.0 | 3.40 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.02 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.07 Other | | 0.1764 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 412078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412078 -22.992443 -22.992443 -58.137564 14.696395 -13.910208 -175.19888 -22.992443 0 412100 -22.993479 -22.993479 -11.491478 -3.8756374 -14.379346 -16.219449 -22.993479 0 412200 -22.993594 -22.993594 -2.0769217 -1.9915081 -0.0028432716 -4.2364136 -22.993594 0 412300 -22.993595 -22.993595 0.22208221 0.0093088739 0.064601063 0.59233671 -22.993595 0 412400 -22.993595 -22.993595 -0.0019593537 -0.012927514 -0.0032751069 0.01032456 -22.993595 0 412500 -22.993595 -22.993595 0.00071994588 0.0025281399 0.001691489 -0.0020597913 -22.993595 0 412600 -22.993595 -22.993595 0.00049885421 0.00050523349 0.0003277057 0.00066362344 -22.993595 0 412700 -22.993595 -22.993595 -1.6008104e-05 -0.00010473767 -0.00016546956 0.00022218292 -22.993595 0 412800 -22.993595 -22.993595 -0.0001825167 -0.00015021943 -0.00033412176 -6.320892e-05 -22.993595 0 412900 -22.993595 -22.993595 -2.8725876e-05 4.5076077e-06 -4.6243521e-05 -4.4441714e-05 -22.993595 0 413000 -22.993595 -22.993595 3.7427181e-06 1.2444041e-05 -2.5282691e-06 1.3123822e-06 -22.993595 0 413070 -22.993595 -22.993595 1.4531204e-05 2.2072609e-05 2.4355738e-06 1.9085429e-05 -22.993595 0 Loop time of 2.4491 on 1 procs for 992 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 = -22.9924432117 -22.9935948541 -22.9935948541 Force two-norm initial, final = 0.190411 3.19556e-08 Force max component initial, final = 0.181564 2.28619e-08 Final line search alpha, max atom move = 1 2.28619e-08 Iterations, force evaluations = 992 1981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.981 | 1.981 | 1.981 | 0.0 | 80.89 Neigh | 0.08071 | 0.08071 | 0.08071 | 0.0 | 3.30 Comm | 0.096543 | 0.096543 | 0.096543 | 0.0 | 3.94 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.01 Modify | 0.0016148 | 0.0016148 | 0.0016148 | 0.0 | 0.07 Other | | 0.2889 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 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 : 413070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413070 -23.005418 -23.005418 -57.649902 12.876948 -14.24045 -171.5862 -23.005418 0 413100 -23.006402 -23.006402 11.794968 17.584829 4.9952082 12.804866 -23.006402 0 413200 -23.006534 -23.006534 1.5344267 1.4915721 1.1404608 1.9712472 -23.006534 0 413300 -23.006535 -23.006535 0.39123882 0.29135688 0.09542594 0.78693364 -23.006535 0 413400 -23.006535 -23.006535 0.269081 0.64466115 0.16144231 0.0011395548 -23.006535 0 413496 -23.006536 -23.006536 0.00097277181 0.00096292227 0.00099180022 0.00096359295 -23.006536 0 Loop time of 1.49975 on 1 procs for 426 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 = -23.0054175064 -23.0065355307 -23.0065355307 Force two-norm initial, final = 0.186481 2.52133e-06 Force max component initial, final = 0.177743 1.02703e-06 Final line search alpha, max atom move = 1 1.02703e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1451 | 1.1451 | 1.1451 | 0.0 | 76.35 Neigh | 0.052042 | 0.052042 | 0.052042 | 0.0 | 3.47 Comm | 0.1402 | 0.1402 | 0.1402 | 0.0 | 9.35 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.05 Other | | 0.1615 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 413496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413496 -23.017001 -23.017001 -50.468855 10.005356 -12.164171 -149.24775 -23.017001 0 413500 -23.017496 -23.017496 25.04698 45.780686 113.22893 -83.868677 -23.017496 0 413600 -23.017846 -23.017846 -0.11474834 -1.0887199 -1.9084108 2.6528858 -23.017846 0 413700 -23.017849 -23.017849 -0.16852723 -0.3795506 0.19886497 -0.32489605 -23.017849 0 413800 -23.017849 -23.017849 0.1619172 -0.075659022 0.75991856 -0.19850794 -23.017849 0 413900 -23.017849 -23.017849 0.024287148 0.0098946064 0.041955839 0.021010999 -23.017849 0 414000 -23.017849 -23.017849 1.5849532e-05 -4.0138742e-05 4.5032404e-05 4.2654935e-05 -23.017849 0 414100 -23.017849 -23.017849 4.6199562e-06 8.9732617e-06 -1.6568187e-06 6.5434257e-06 -23.017849 0 414200 -23.017849 -23.017849 1.1014505e-08 4.2066723e-08 2.0125991e-07 -2.1028312e-07 -23.017849 0 414241 -23.017849 -23.017849 -1.1584174e-09 5.558628e-09 2.2353469e-09 -1.1269227e-08 -23.017849 0 Loop time of 4.57229 on 1 procs for 745 steps with 116 atoms 41.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0170013345 -23.0178494186 -23.0178494186 Force two-norm initial, final = 0.162168 3.51146e-11 Force max component initial, final = 0.154538 1.16695e-11 Final line search alpha, max atom move = 0.5 5.83477e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9355 | 3.9355 | 3.9355 | 0.0 | 86.07 Neigh | 0.11759 | 0.11759 | 0.11759 | 0.0 | 2.57 Comm | 0.075346 | 0.075346 | 0.075346 | 0.0 | 1.65 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.01 Modify | 0.0013683 | 0.0013683 | 0.0013683 | 0.0 | 0.03 Other | | 0.4422 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 33 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 : 414241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414241 -23.025155 -23.025155 -34.914437 5.6212731 -8.0410775 -102.32351 -23.025155 0 414300 -23.025532 -23.025532 -6.7165566 -12.527634 -3.7309865 -3.8910488 -23.025532 0 414400 -23.025548 -23.025548 -0.34262654 -1.7350729 0.71326751 -0.0060742426 -23.025548 0 414500 -23.025549 -23.025549 0.56321177 0.67563302 0.84199197 0.17201031 -23.025549 0 414600 -23.025549 -23.025549 0.019922562 0.13129573 -0.094751396 0.023223349 -23.025549 0 414700 -23.025549 -23.025549 0.0042391796 -0.0072041842 0.018390351 0.0015313725 -23.025549 0 414800 -23.025549 -23.025549 8.4558183e-06 2.5105446e-05 2.3282559e-05 -2.3020551e-05 -23.025549 0 414873 -23.025549 -23.025549 -4.4098147e-06 -2.1759846e-06 -3.4871624e-06 -7.5662972e-06 -23.025549 0 Loop time of 0.991478 on 1 procs for 632 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 = -23.0251553487 -23.0255487445 -23.0255487445 Force two-norm initial, final = 0.11115 1.16332e-08 Force max component initial, final = 0.105913 7.83219e-09 Final line search alpha, max atom move = 1 7.83219e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80947 | 0.80947 | 0.80947 | 0.0 | 81.64 Neigh | 0.039911 | 0.039911 | 0.039911 | 0.0 | 4.03 Comm | 0.038377 | 0.038377 | 0.038377 | 0.0 | 3.87 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.09 Other | | 0.1026 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 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 : 414873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414873 -23.027819 -23.027819 -10.865665 0.447895 -1.4922521 -31.552639 -23.027819 0 414900 -23.027852 -23.027852 -0.86979777 -0.41602192 4.6216432 -6.8150146 -23.027852 0 415000 -23.027855 -23.027855 0.011147848 0.049749195 -0.048863728 0.032558078 -23.027855 0 415100 -23.027855 -23.027855 0.021248532 0.05494956 -0.082799245 0.091595281 -23.027855 0 415200 -23.027855 -23.027855 1.6052729e-05 -2.8709667e-05 2.2406748e-05 5.4461107e-05 -23.027855 0 415300 -23.027855 -23.027855 1.3896982e-06 1.5499638e-06 1.2877268e-06 1.3314041e-06 -23.027855 0 415400 -23.027855 -23.027855 8.6075568e-08 -1.5122108e-07 2.6904858e-07 1.403992e-07 -23.027855 0 415500 -23.027855 -23.027855 -1.2788214e-08 -7.1482511e-08 2.354092e-08 9.5769501e-09 -23.027855 0 415546 -23.027855 -23.027855 -1.2716246e-08 7.9338659e-10 -3.8398997e-08 -5.4312622e-10 -23.027855 0 Loop time of 1.50888 on 1 procs for 673 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 = -23.0278189131 -23.0278551812 -23.0278551812 Force two-norm initial, final = 0.034189 4.06178e-11 Force max component initial, final = 0.0326521 3.97346e-11 Final line search alpha, max atom move = 1 3.97346e-11 Iterations, force evaluations = 673 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2928 | 1.2928 | 1.2928 | 0.0 | 85.68 Neigh | 0.010982 | 0.010982 | 0.010982 | 0.0 | 0.73 Comm | 0.060208 | 0.060208 | 0.060208 | 0.0 | 3.99 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.07 Other | | 0.1436 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 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 : 415546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415546 -23.024106 -23.024106 17.966399 -4.5578184 6.5280752 51.928939 -23.024106 0 415600 -23.024197 -23.024197 2.1155286 2.7736244 0.5521962 3.0207653 -23.024197 0 415700 -23.024199 -23.024199 -0.044466673 -0.015147048 -0.011147477 -0.10710549 -23.024199 0 415800 -23.024199 -23.024199 0.0062522907 0.011903343 0.010279087 -0.0034255577 -23.024199 0 415858 -23.024199 -23.024199 -0.0047602458 -0.0044670847 -0.010674744 0.00086109098 -23.024199 0 Loop time of 0.966184 on 1 procs for 312 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 = -23.0241063189 -23.024199155 -23.024199155 Force two-norm initial, final = 0.0567744 1.21613e-05 Force max component initial, final = 0.0537347 1.10468e-05 Final line search alpha, max atom move = 1 1.10468e-05 Iterations, force evaluations = 312 623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80152 | 0.80152 | 0.80152 | 0.0 | 82.96 Neigh | 0.012396 | 0.012396 | 0.012396 | 0.0 | 1.28 Comm | 0.033298 | 0.033298 | 0.033298 | 0.0 | 3.45 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.05 Other | | 0.1184 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 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 : 415858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415858 -23.015043 -23.015043 42.551367 -11.893193 13.280235 126.26706 -23.015043 0 415900 -23.015545 -23.015545 -0.56660061 5.8469759 -8.6926429 1.1458651 -23.015545 0 416000 -23.015571 -23.015571 0.47204898 0.95448139 0.71864033 -0.25697479 -23.015571 0 416100 -23.015571 -23.015571 0.1459962 0.10708557 0.23973725 0.091165767 -23.015571 0 416200 -23.015571 -23.015571 -0.0045845726 -0.03300525 0.031560612 -0.01230908 -23.015571 0 416251 -23.015571 -23.015571 0.00026915517 0.00044927759 8.3391496e-05 0.00027479642 -23.015571 0 Loop time of 1.31229 on 1 procs for 393 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.015042719 -23.0155710766 -23.0155710766 Force two-norm initial, final = 0.137929 9.63741e-07 Force max component initial, final = 0.130672 4.6513e-07 Final line search alpha, max atom move = 0.5 2.32565e-07 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0789 | 1.0789 | 1.0789 | 0.0 | 82.21 Neigh | 0.08514 | 0.08514 | 0.08514 | 0.0 | 6.49 Comm | 0.024246 | 0.024246 | 0.024246 | 0.0 | 1.85 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.04 Other | | 0.1234 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 416251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416251 -23.002914 -23.002914 60.863913 -14.957507 17.497166 180.05208 -23.002914 0 416300 -23.00387 -23.00387 0.21393094 7.8140653 -15.505143 8.3328709 -23.00387 0 416400 -23.003915 -23.003915 -1.2118186 -2.1704308 0.32446025 -1.7894852 -23.003915 0 416500 -23.003916 -23.003916 -0.056317084 -0.30820704 0.58443211 -0.44517632 -23.003916 0 416600 -23.003916 -23.003916 0.030268385 0.39075004 0.09693615 -0.39688104 -23.003916 0 416700 -23.003916 -23.003916 0.0081461519 -0.014454064 -0.01190718 0.050799699 -23.003916 0 416800 -23.003916 -23.003916 0.0035052596 -0.0049993561 -0.0076831516 0.023198286 -23.003916 0 416900 -23.003916 -23.003916 -0.0081949132 -0.0077099309 -0.02240336 0.005528551 -23.003916 0 417000 -23.003916 -23.003916 -0.014971842 -0.015451978 -0.014112928 -0.015350619 -23.003916 0 417100 -23.003916 -23.003916 -1.1182461e-06 -2.1292704e-07 -1.6858522e-06 -1.455959e-06 -23.003916 0 417200 -23.003916 -23.003916 1.4266872e-09 -2.1763209e-09 8.8280006e-09 -2.371618e-09 -23.003916 0 417211 -23.003916 -23.003916 -4.1940973e-09 -4.6472593e-09 -5.334178e-09 -2.6008547e-09 -23.003916 0 Loop time of 2.05201 on 1 procs for 960 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 = -23.0029137157 -23.0039163989 -23.0039163989 Force two-norm initial, final = 0.19605 1.13292e-11 Force max component initial, final = 0.186381 5.5233e-12 Final line search alpha, max atom move = 1 5.5233e-12 Iterations, force evaluations = 960 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6954 | 1.6954 | 1.6954 | 0.0 | 82.62 Neigh | 0.094447 | 0.094447 | 0.094447 | 0.0 | 4.60 Comm | 0.081426 | 0.081426 | 0.081426 | 0.0 | 3.97 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.02 Modify | 0.0015104 | 0.0015104 | 0.0015104 | 0.0 | 0.07 Other | | 0.1789 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 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 : 417211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417211 -22.989888 -22.989888 68.243437 -17.035721 19.51544 202.25059 -22.989888 0 417300 -22.991112 -22.991112 0.074740714 -2.0740019 -0.73295946 3.0311835 -22.991112 0 417400 -22.991124 -22.991124 -0.077861493 0.64765972 -0.15192722 -0.72931698 -22.991124 0 417500 -22.991124 -22.991124 -0.093777849 -0.094290728 -0.24587304 0.058830221 -22.991124 0 417600 -22.991124 -22.991124 -0.049762314 -0.084694247 -0.0054413508 -0.059151344 -22.991124 0 417700 -22.991124 -22.991124 6.8187087e-05 -0.0007622013 -0.00051676471 0.0014835273 -22.991124 0 417730 -22.991124 -22.991124 -6.6517561e-07 -1.5089215e-05 -1.763181e-06 1.4856869e-05 -22.991124 0 Loop time of 1.58808 on 1 procs for 519 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 = -22.9898879804 -22.9911241298 -22.9911241298 Force two-norm initial, final = 0.220202 6.91875e-08 Force max component initial, final = 0.209436 1.56339e-08 Final line search alpha, max atom move = 1 1.56339e-08 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1903 | 1.1903 | 1.1903 | 0.0 | 74.95 Neigh | 0.11767 | 0.11767 | 0.11767 | 0.0 | 7.41 Comm | 0.033973 | 0.033973 | 0.033973 | 0.0 | 2.14 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.05 Other | | 0.2452 | | | 15.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 33 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 : 417730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417730 -22.983836 -22.983836 35.319777 8.0006159 -8.0667366 106.02545 -22.983836 0 417800 -22.984187 -22.984187 -0.54250276 0.19585334 -1.5718342 -0.25152743 -22.984187 0 417900 -22.984191 -22.984191 0.02753022 0.017516256 0.0012074014 0.063867002 -22.984191 0 418000 -22.984191 -22.984191 -0.0085835969 -0.0081101217 -0.023985971 0.0063453018 -22.984191 0 418100 -22.984191 -22.984191 0.012233621 0.010701998 0.011912411 0.014086454 -22.984191 0 418138 -22.984191 -22.984191 0.0026679027 0.0011908919 0.0035953793 0.0032174368 -22.984191 0 Loop time of 0.795509 on 1 procs for 408 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 = -22.9838363232 -22.9841913192 -22.9841913192 Force two-norm initial, final = 0.115169 7.33462e-06 Force max component initial, final = 0.109838 3.72566e-06 Final line search alpha, max atom move = 1 3.72566e-06 Iterations, force evaluations = 408 815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63804 | 0.63804 | 0.63804 | 0.0 | 80.21 Neigh | 0.039823 | 0.039823 | 0.039823 | 0.0 | 5.01 Comm | 0.028178 | 0.028178 | 0.028178 | 0.0 | 3.54 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.09 Other | | 0.08863 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59702 ave 59702 max 59702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59702 Ave neighs/atom = 514.672 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 : 418138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418138 -22.970076 -22.970076 68.90901 -17.76722 15.495168 208.99908 -22.970076 0 418200 -22.971336 -22.971336 2.5423129 2.4796633 3.2019543 1.9453211 -22.971336 0 418300 -22.971366 -22.971366 -0.13179891 -0.076960724 -0.26565515 -0.052780867 -22.971366 0 418400 -22.971366 -22.971366 -0.0017271287 -0.01147823 0.026415458 -0.020118614 -22.971366 0 418500 -22.971366 -22.971366 0.0085488046 -0.057585082 0.13054891 -0.047317415 -22.971366 0 418538 -22.971366 -22.971366 6.5199076e-05 0.00021162011 -0.00059363516 0.00057761229 -22.971366 0 Loop time of 0.77891 on 1 procs for 400 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 = -22.9700760854 -22.9713660391 -22.9713660391 Force two-norm initial, final = 0.227054 1.3446e-06 Force max component initial, final = 0.216566 6.15364e-07 Final line search alpha, max atom move = 1 6.15364e-07 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6431 | 0.6431 | 0.6431 | 0.0 | 82.56 Neigh | 0.026397 | 0.026397 | 0.026397 | 0.0 | 3.39 Comm | 0.027646 | 0.027646 | 0.027646 | 0.0 | 3.55 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.08 Other | | 0.08105 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59708 ave 59708 max 59708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59708 Ave neighs/atom = 514.724 Neighbor list builds = 25 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 : 418538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418538 -22.958811 -22.958811 62.249332 -17.101972 13.546372 190.3036 -22.958811 0 418600 -22.959839 -22.959839 -0.91441871 -1.73628 -5.971304 4.9643279 -22.959839 0 418700 -22.959873 -22.959873 -0.24617052 -0.21403079 0.0037772393 -0.528258 -22.959873 0 418800 -22.959874 -22.959874 0.29144527 0.27009981 0.44686414 0.15737185 -22.959874 0 418900 -22.959874 -22.959874 0.0040357074 0.0035449285 0.0085616935 5.0032151e-07 -22.959874 0 419000 -22.959874 -22.959874 5.3833185e-05 3.4617634e-05 1.0137154e-05 0.00011674477 -22.959874 0 419100 -22.959874 -22.959874 3.3871661e-06 6.9368366e-06 6.5066909e-06 -3.2820292e-06 -22.959874 0 419200 -22.959874 -22.959874 5.6502972e-09 7.7397716e-09 -1.3712114e-09 1.0582331e-08 -22.959874 0 419237 -22.959874 -22.959874 -4.9749532e-11 -1.1775677e-11 -1.6472167e-10 2.7248752e-11 -22.959874 0 Loop time of 2.10964 on 1 procs for 699 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 = -22.9588112204 -22.959873588 -22.959873588 Force two-norm initial, final = 0.206673 4.20759e-13 Force max component initial, final = 0.197281 1.70823e-13 Final line search alpha, max atom move = 1 1.70823e-13 Iterations, force evaluations = 699 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7728 | 1.7728 | 1.7728 | 0.0 | 84.03 Neigh | 0.022769 | 0.022769 | 0.022769 | 0.0 | 1.08 Comm | 0.073657 | 0.073657 | 0.073657 | 0.0 | 3.49 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0011039 | 0.0011039 | 0.0011039 | 0.0 | 0.05 Other | | 0.2391 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 21 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419237 -22.949237 -22.949237 53.725295 -15.283664 11.735663 164.72389 -22.949237 0 419300 -22.950016 -22.950016 0.99738764 3.0581749 0.93401637 -1.0000284 -22.950016 0 419400 -22.950034 -22.950034 -0.049254983 -0.12117882 -0.16499378 0.13840765 -22.950034 0 419500 -22.950034 -22.950034 0.038297104 0.033069287 -0.041122128 0.12294415 -22.950034 0 419600 -22.950034 -22.950034 -0.041582029 -0.04539181 -0.041106775 -0.038247501 -22.950034 0 419700 -22.950034 -22.950034 -0.0071962979 -0.012195622 -0.013145888 0.0037526171 -22.950034 0 419800 -22.950034 -22.950034 -7.586951e-05 -0.0014473984 -3.8156963e-05 0.0012579468 -22.950034 0 419897 -22.950034 -22.950034 5.4517613e-05 4.807047e-05 9.8094646e-05 1.7387724e-05 -22.950034 0 Loop time of 1.53077 on 1 procs for 660 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 = -22.9492370682 -22.9500339642 -22.9500339642 Force two-norm initial, final = 0.178848 1.17596e-07 Force max component initial, final = 0.170834 1.01767e-07 Final line search alpha, max atom move = 1 1.01767e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2665 | 1.2665 | 1.2665 | 0.0 | 82.74 Neigh | 0.038952 | 0.038952 | 0.038952 | 0.0 | 2.54 Comm | 0.057081 | 0.057081 | 0.057081 | 0.0 | 3.73 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.06 Other | | 0.1671 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 31 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419897 -22.941435 -22.941435 44.32338 -13.813212 9.675358 137.10799 -22.941435 0 419900 -22.941509 -22.941509 50.350452 21.073125 9.3079682 120.67026 -22.941509 0 420000 -22.94198 -22.94198 -0.71455608 -0.72857682 -4.2045956 2.7895042 -22.94198 0 420100 -22.941981 -22.941981 -0.082459632 -0.12042225 0.21713871 -0.34409535 -22.941981 0 420200 -22.941981 -22.941981 -0.026090776 -0.0051133428 -0.12675855 0.053599568 -22.941981 0 420300 -22.941981 -22.941981 -0.0024278782 -0.0024367956 -0.0025018313 -0.0023450075 -22.941981 0 420400 -22.941981 -22.941981 -9.9043305e-05 -0.00016800869 -7.3935753e-05 -5.5185474e-05 -22.941981 0 420500 -22.941981 -22.941981 -1.2662866e-05 -5.8377886e-05 -4.7564148e-05 6.7953436e-05 -22.941981 0 420540 -22.941981 -22.941981 -1.0462375e-07 -6.0532583e-07 -4.6568591e-07 7.5714048e-07 -22.941981 0 Loop time of 1.16736 on 1 procs for 643 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 = -22.9414346583 -22.9419811773 -22.9419811773 Force two-norm initial, final = 0.148788 1.91287e-09 Force max component initial, final = 0.142246 7.85506e-10 Final line search alpha, max atom move = 1 7.85506e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96905 | 0.96905 | 0.96905 | 0.0 | 83.01 Neigh | 0.027045 | 0.027045 | 0.027045 | 0.0 | 2.32 Comm | 0.054902 | 0.054902 | 0.054902 | 0.0 | 4.70 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.07 Other | | 0.1153 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 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 : 420540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420540 -22.935415 -22.935415 33.611668 -11.055148 7.0581996 104.83195 -22.935415 0 420600 -22.935737 -22.935737 1.5716401 2.7891156 1.9503396 -0.024534935 -22.935737 0 420700 -22.935744 -22.935744 -0.02271101 0.016744167 -0.15693157 0.072054376 -22.935744 0 420800 -22.935745 -22.935745 -0.0043182243 0.10698605 0.027332444 -0.14727317 -22.935745 0 420900 -22.935745 -22.935745 -0.0039276868 -0.0039403857 -0.0038388357 -0.004003839 -22.935745 0 421000 -22.935745 -22.935745 -9.3104278e-05 -0.00056009287 0.00010672738 0.00017405265 -22.935745 0 421100 -22.935745 -22.935745 1.9210786e-05 -1.660723e-05 0.00014383335 -6.9593763e-05 -22.935745 0 421200 -22.935745 -22.935745 -2.7160935e-06 6.6534293e-06 -3.325885e-06 -1.1475825e-05 -22.935745 0 421300 -22.935745 -22.935745 -6.4258551e-07 -4.4189791e-07 -5.6335349e-07 -9.2250512e-07 -22.935745 0 421393 -22.935745 -22.935745 -2.7666023e-07 -3.1579844e-07 -2.7470848e-07 -2.3947378e-07 -22.935745 0 Loop time of 1.85515 on 1 procs for 853 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 = -22.9354151941 -22.9357445613 -22.9357445613 Force two-norm initial, final = 0.113864 5.47877e-10 Force max component initial, final = 0.108794 3.27824e-10 Final line search alpha, max atom move = 1 3.27824e-10 Iterations, force evaluations = 853 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5744 | 1.5744 | 1.5744 | 0.0 | 84.87 Neigh | 0.014493 | 0.014493 | 0.014493 | 0.0 | 0.78 Comm | 0.065763 | 0.065763 | 0.065763 | 0.0 | 3.54 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.06 Other | | 0.1992 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59648 ave 59648 max 59648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59648 Ave neighs/atom = 514.207 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 : 421393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421393 -22.931139 -22.931139 23.216237 -9.3688971 4.9352036 74.082404 -22.931139 0 421400 -22.931248 -22.931248 5.6054831 4.6027053 2.1441741 10.06957 -22.931248 0 421500 -22.931304 -22.931304 0.19962415 0.46447138 0.90272871 -0.76832763 -22.931304 0 421600 -22.931305 -22.931305 0.34430092 -0.2007362 1.0498668 0.18377214 -22.931305 0 421700 -22.931306 -22.931306 -0.49587828 -1.0791233 -0.33257931 -0.07593225 -22.931306 0 421800 -22.931306 -22.931306 0.036224299 0.034955366 0.038074598 0.035642934 -22.931306 0 421900 -22.931306 -22.931306 0.0018392262 0.0037121113 -0.0025439819 0.0043495492 -22.931306 0 422000 -22.931306 -22.931306 5.226953e-06 -6.8656635e-06 -2.5937285e-06 2.5140251e-05 -22.931306 0 422100 -22.931306 -22.931306 -3.8010732e-09 2.9570376e-09 9.7911586e-09 -2.4151416e-08 -22.931306 0 422173 -22.931306 -22.931306 -1.7374018e-08 -2.6244906e-08 -1.6831474e-08 -9.0456751e-09 -22.931306 0 Loop time of 1.82941 on 1 procs for 780 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 = -22.9311387935 -22.931306006 -22.931306006 Force two-norm initial, final = 0.0806383 6.29373e-11 Force max component initial, final = 0.0769013 2.72489e-11 Final line search alpha, max atom move = 1 2.72489e-11 Iterations, force evaluations = 780 1559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5088 | 1.5088 | 1.5088 | 0.0 | 82.47 Neigh | 0.018439 | 0.018439 | 0.018439 | 0.0 | 1.01 Comm | 0.054733 | 0.054733 | 0.054733 | 0.0 | 2.99 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.0011315 | 0.0011315 | 0.0011315 | 0.0 | 0.06 Other | | 0.2461 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59504 ave 59504 max 59504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59504 Ave neighs/atom = 512.966 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 : 422173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422173 -22.928586 -22.928586 15.027698 -3.6980745 3.4009556 45.380212 -22.928586 0 422200 -22.928642 -22.928642 -0.26144863 -1.0861135 -0.76996976 1.0717374 -22.928642 0 422300 -22.928648 -22.928648 -0.0045565968 0.24343983 0.15019753 -0.40730715 -22.928648 0 422400 -22.928648 -22.928648 0.046813391 0.060071895 0.026113112 0.054255166 -22.928648 0 422500 -22.928648 -22.928648 -0.0014402492 0.0069484629 0.020466279 -0.031735489 -22.928648 0 422553 -22.928648 -22.928648 0.0033453372 0.0042209993 0.0054620422 0.00035297026 -22.928648 0 Loop time of 1.33617 on 1 procs for 380 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9285862285 -22.9286480621 -22.9286480621 Force two-norm initial, final = 0.0491308 1.10604e-05 Force max component initial, final = 0.0471151 5.67144e-06 Final line search alpha, max atom move = 1 5.67144e-06 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1353 | 1.1353 | 1.1353 | 0.0 | 84.97 Neigh | 0.019922 | 0.019922 | 0.019922 | 0.0 | 1.49 Comm | 0.051125 | 0.051125 | 0.051125 | 0.0 | 3.83 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.04 Other | | 0.1291 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59512 ave 59512 max 59512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59512 Ave neighs/atom = 513.034 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 : 422553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422553 -22.927734 -22.927734 4.9648841 -1.2024232 1.0496023 15.047473 -22.927734 0 422600 -22.927741 -22.927741 0.11571449 0.048093629 0.23904722 0.060002608 -22.927741 0 422700 -22.927741 -22.927741 -0.092022888 0.0030115641 -0.14993068 -0.12914955 -22.927741 0 422800 -22.927741 -22.927741 0.0065602642 -0.020867734 0.025617222 0.014931305 -22.927741 0 422900 -22.927741 -22.927741 0.02125377 0.048100447 0.00071826112 0.0149426 -22.927741 0 423000 -22.927741 -22.927741 6.5720517e-05 -0.00014293387 -0.00054698092 0.00088707634 -22.927741 0 423100 -22.927741 -22.927741 4.8522779e-05 0.00018525039 -3.3031348e-05 -6.6507071e-06 -22.927741 0 423200 -22.927741 -22.927741 -2.4146113e-06 -2.7385477e-06 -1.2883752e-06 -3.2169109e-06 -22.927741 0 423259 -22.927741 -22.927741 -4.7780571e-09 -7.8845671e-08 3.2820014e-08 3.1691486e-08 -22.927741 0 Loop time of 1.54762 on 1 procs for 706 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9277340421 -22.92774114 -22.92774114 Force two-norm initial, final = 0.0163063 7.82065e-10 Force max component initial, final = 0.0156245 2.1206e-10 Final line search alpha, max atom move = 0.5 1.0603e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2736 | 1.2736 | 1.2736 | 0.0 | 82.30 Neigh | 0.020713 | 0.020713 | 0.020713 | 0.0 | 1.34 Comm | 0.071514 | 0.071514 | 0.071514 | 0.0 | 4.62 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.06 Other | | 0.1805 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59504 ave 59504 max 59504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59504 Ave neighs/atom = 512.966 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 : 423259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423259 -22.928582 -22.928582 -4.3263825 1.6191943 -0.7034944 -13.894847 -22.928582 0 423300 -22.928588 -22.928588 0.40082023 0.79247483 0.42083366 -0.010847796 -22.928588 0 423400 -22.928588 -22.928588 -0.19470257 -0.066910873 0.064860807 -0.58205766 -22.928588 0 423500 -22.928588 -22.928588 -0.044495956 -0.10416966 -0.15029 0.12097178 -22.928588 0 423600 -22.928588 -22.928588 0.065595248 0.039115594 0.048402245 0.1092679 -22.928588 0 423700 -22.928588 -22.928588 0.0046352155 0.00421428 0.0043344731 0.0053568934 -22.928588 0 423800 -22.928588 -22.928588 1.1959058e-05 8.5603829e-06 0.00010012648 -7.2809685e-05 -22.928588 0 423900 -22.928588 -22.928588 1.401537e-07 -1.3628732e-07 7.0607613e-07 -1.4932772e-07 -22.928588 0 424000 -22.928588 -22.928588 -9.7959814e-10 5.330406e-08 5.1500642e-08 -1.077435e-07 -22.928588 0 424100 -22.928588 -22.928588 -5.92575e-09 2.2248657e-09 -3.1593957e-08 1.1591841e-08 -22.928588 0 424110 -22.928588 -22.928588 -1.7124004e-09 -7.3134754e-10 -8.9307746e-11 -4.316546e-09 -22.928588 0 Loop time of 1.54619 on 1 procs for 851 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 = -22.9285821538 -22.9285880438 -22.9285880438 Force two-norm initial, final = 0.0150587 5.44015e-12 Force max component initial, final = 0.0144282 4.48225e-12 Final line search alpha, max atom move = 1 4.48225e-12 Iterations, force evaluations = 851 1701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2955 | 1.2955 | 1.2955 | 0.0 | 83.79 Neigh | 0.0020611 | 0.0020611 | 0.0020611 | 0.0 | 0.13 Comm | 0.092073 | 0.092073 | 0.092073 | 0.0 | 5.95 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.0012252 | 0.0012252 | 0.0012252 | 0.0 | 0.08 Other | | 0.1551 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59560 ave 59560 max 59560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59560 Ave neighs/atom = 513.448 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424110 -22.931132 -22.931132 -13.194817 4.5180894 -2.7590312 -41.343508 -22.931132 0 424200 -22.931186 -22.931186 0.085992944 -0.94466309 0.73110059 0.47154134 -22.931186 0 424300 -22.931187 -22.931187 -0.50102523 -0.88158818 -0.54231787 -0.07916965 -22.931187 0 424400 -22.931187 -22.931187 -0.052846844 -0.10071425 -0.038149115 -0.019677171 -22.931187 0 424500 -22.931187 -22.931187 -0.0080200034 -0.0045494399 -0.011469277 -0.0080412928 -22.931187 0 424549 -22.931187 -22.931187 0.00051108218 0.0010365289 -0.00083112599 0.0013278436 -22.931187 0 Loop time of 1.35011 on 1 procs for 439 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 = -22.9311316695 -22.9311871357 -22.9311871357 Force two-norm initial, final = 0.0448966 3.58969e-06 Force max component initial, final = 0.0429291 1.37877e-06 Final line search alpha, max atom move = 1 1.37877e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1303 | 1.1303 | 1.1303 | 0.0 | 83.72 Neigh | 0.02259 | 0.02259 | 0.02259 | 0.0 | 1.67 Comm | 0.048614 | 0.048614 | 0.048614 | 0.0 | 3.60 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.05 Other | | 0.1478 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59616 ave 59616 max 59616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59616 Ave neighs/atom = 513.931 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 : 424549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424549 -22.935397 -22.935397 -21.666705 7.8391083 -4.5722777 -68.266945 -22.935397 0 424600 -22.935542 -22.935542 -3.7207328 -4.6832003 -8.9893685 2.5103705 -22.935542 0 424700 -22.935552 -22.935552 0.0044776397 -0.022392155 0.14748382 -0.11165875 -22.935552 0 424800 -22.935552 -22.935552 0.0005961607 0.014777862 0.018155872 -0.031145252 -22.935552 0 424885 -22.935552 -22.935552 1.8932553e-07 -0.00011484274 0.00010799374 7.4169773e-06 -22.935552 0 Loop time of 0.515786 on 1 procs for 336 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 = -22.9353971796 -22.9355515897 -22.9355515897 Force two-norm initial, final = 0.0741874 2.60199e-07 Force max component initial, final = 0.0708777 1.19212e-07 Final line search alpha, max atom move = 1 1.19212e-07 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43057 | 0.43057 | 0.43057 | 0.0 | 83.48 Neigh | 0.013829 | 0.013829 | 0.013829 | 0.0 | 2.68 Comm | 0.020233 | 0.020233 | 0.020233 | 0.0 | 3.92 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.09 Other | | 0.0506 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 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 : 424885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424885 -22.941408 -22.941408 -30.823865 9.4892313 -6.8418373 -95.118988 -22.941408 0 424900 -22.941657 -22.941657 -10.478299 20.376469 -44.099373 -7.7119916 -22.941657 0 425000 -22.94171 -22.94171 -0.69524818 -0.84916207 -0.75169991 -0.48488257 -22.94171 0 425100 -22.941711 -22.941711 -0.21719359 -0.20717641 -0.17835553 -0.26604885 -22.941711 0 425200 -22.941711 -22.941711 -0.016460079 -0.10519794 -0.059618926 0.11543663 -22.941711 0 425300 -22.941711 -22.941711 -0.00018146037 -0.0039230303 0.00743547 -0.0040568208 -22.941711 0 425400 -22.941711 -22.941711 0.00053850259 0.01581183 -0.014333112 0.00013678955 -22.941711 0 425500 -22.941711 -22.941711 -0.0009628136 0.00066824419 -0.001777118 -0.001779567 -22.941711 0 425600 -22.941711 -22.941711 -0.0016406522 -0.0035595403 -0.0034696501 0.0021072339 -22.941711 0 425616 -22.941711 -22.941711 3.0157798e-06 1.9220157e-05 -1.8768247e-05 8.59543e-06 -22.941711 0 Loop time of 1.4101 on 1 procs for 731 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9414083038 -22.9417111836 -22.9417111836 Force two-norm initial, final = 0.10321 3.04552e-07 Force max component initial, final = 0.0987397 8.43568e-08 Final line search alpha, max atom move = 0.5 4.21784e-08 Iterations, force evaluations = 731 1461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1971 | 1.1971 | 1.1971 | 0.0 | 84.89 Neigh | 0.016258 | 0.016258 | 0.016258 | 0.0 | 1.15 Comm | 0.043092 | 0.043092 | 0.043092 | 0.0 | 3.06 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.02 Modify | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.07 Other | | 0.1524 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 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 : 425616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425616 -22.949198 -22.949198 -38.45073 11.896828 -8.1375134 -119.11151 -22.949198 0 425700 -22.949677 -22.949677 1.4207674 -4.2609916 10.192311 -1.6690168 -22.949677 0 425800 -22.94969 -22.94969 0.1149211 0.16701333 -0.15323879 0.33098876 -22.94969 0 425900 -22.94969 -22.94969 -0.3950444 -0.17041852 -0.68893416 -0.32578052 -22.94969 0 426000 -22.94969 -22.94969 0.024035389 -0.035037833 0.11465448 -0.0075104758 -22.94969 0 426100 -22.94969 -22.94969 0.020174655 0.054382439 0.00023960342 0.0059019238 -22.94969 0 426200 -22.94969 -22.94969 0.012153403 0.0059372692 0.020594943 0.0099279974 -22.94969 0 426300 -22.94969 -22.94969 0.0016648587 0.001923541 0.0013504306 0.0017206043 -22.94969 0 426327 -22.94969 -22.94969 -0.00038392583 0.00017886423 -0.00046200447 -0.00086863725 -22.94969 0 Loop time of 1.48185 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 = -22.949197973 -22.949689823 -22.949689823 Force two-norm initial, final = 0.12931 1.2946e-06 Force max component initial, final = 0.123615 9.0149e-07 Final line search alpha, max atom move = 1 9.0149e-07 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1639 | 1.1639 | 1.1639 | 0.0 | 78.54 Neigh | 0.078058 | 0.078058 | 0.078058 | 0.0 | 5.27 Comm | 0.05517 | 0.05517 | 0.05517 | 0.0 | 3.72 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.06 Other | | 0.1836 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 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 : 426327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426327 -22.95875 -22.95875 -46.484533 12.814378 -10.063537 -142.20444 -22.95875 0 426400 -22.95945 -22.95945 -0.38014921 0.2311936 -0.84954162 -0.52209961 -22.95945 0 426500 -22.959462 -22.959462 -0.16531799 0.079471014 0.65132293 -1.2267479 -22.959462 0 426600 -22.959463 -22.959463 0.00053640308 0.0031323295 -0.0019408791 0.00041775886 -22.959463 0 426667 -22.959463 -22.959463 -0.0021575094 -0.0031928561 0.00046350302 -0.0037431751 -22.959463 0 Loop time of 0.905927 on 1 procs for 340 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 = -22.9587496646 -22.9594625601 -22.9594625601 Force two-norm initial, final = 0.154299 5.532e-06 Force max component initial, final = 0.147536 3.88356e-06 Final line search alpha, max atom move = 1 3.88356e-06 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74982 | 0.74982 | 0.74982 | 0.0 | 82.77 Neigh | 0.02859 | 0.02859 | 0.02859 | 0.0 | 3.16 Comm | 0.03697 | 0.03697 | 0.03697 | 0.0 | 4.08 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.06 Other | | 0.08988 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 426667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426667 -22.969945 -22.969945 -52.849059 14.171987 -11.277843 -161.44132 -22.969945 0 426700 -22.970799 -22.970799 -1.4412677 5.6161219 0.38907533 -10.329 -22.970799 0 426800 -22.970885 -22.970885 -0.010619467 0.10640724 -0.039985857 -0.098279784 -22.970885 0 426900 -22.970886 -22.970886 0.0058389991 -0.013789223 0.040206054 -0.0088998329 -22.970886 0 427000 -22.970886 -22.970886 -0.003197249 0.0050702123 -0.01346343 -0.0011985294 -22.970886 0 427100 -22.970886 -22.970886 -0.0040406475 -0.0046294521 -0.0014522049 -0.0060402856 -22.970886 0 427200 -22.970886 -22.970886 -0.0036026075 -0.0037722299 -0.0044924154 -0.0025431773 -22.970886 0 427293 -22.970886 -22.970886 -5.417359e-05 -0.00034003025 -0.00094907044 0.0011265799 -22.970886 0 Loop time of 1.4396 on 1 procs for 626 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 = -22.9699445076 -22.9708856128 -22.9708856128 Force two-norm initial, final = 0.175206 1.67176e-06 Force max component initial, final = 0.167433 1.16842e-06 Final line search alpha, max atom move = 1 1.16842e-06 Iterations, force evaluations = 626 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1786 | 1.1786 | 1.1786 | 0.0 | 81.87 Neigh | 0.044718 | 0.044718 | 0.044718 | 0.0 | 3.11 Comm | 0.040938 | 0.040938 | 0.040938 | 0.0 | 2.84 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.06 Other | | 0.1742 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 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 : 427293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427293 -22.982502 -22.982502 -58.264048 13.836033 -12.188459 -176.43972 -22.982502 0 427300 -22.983275 -22.983275 3.4082873 -3.4937963 13.891769 -0.173111 -22.983275 0 427400 -22.983643 -22.983643 0.48015434 -1.7505839 1.6844859 1.506561 -22.983643 0 427500 -22.983643 -22.983643 -0.0083695303 0.055021476 0.037131368 -0.11726143 -22.983643 0 427600 -22.983643 -22.983643 -0.0090337902 -0.074885426 0.033925343 0.013858713 -22.983643 0 427700 -22.983643 -22.983643 -0.020998184 -0.043901955 -0.013792682 -0.0052999154 -22.983643 0 427800 -22.983643 -22.983643 0.0043219519 0.0042177437 0.00594884 0.0027992721 -22.983643 0 427900 -22.983643 -22.983643 -0.0021974102 -0.0026042185 -0.0020136453 -0.0019743667 -22.983643 0 428000 -22.983643 -22.983643 -7.4354852e-06 7.4051341e-05 -0.00010672214 1.0364344e-05 -22.983643 0 428031 -22.983643 -22.983643 -7.3063958e-05 -7.061358e-05 -7.0864718e-05 -7.7713577e-05 -22.983643 0 Loop time of 2.56928 on 1 procs for 738 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9825023911 -22.9836434672 -22.9836434672 Force two-norm initial, final = 0.191336 2.32133e-07 Force max component initial, final = 0.182913 8.05678e-08 Final line search alpha, max atom move = 0.5 4.02839e-08 Iterations, force evaluations = 738 1475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1613 | 2.1613 | 2.1613 | 0.0 | 84.12 Neigh | 0.063774 | 0.063774 | 0.063774 | 0.0 | 2.48 Comm | 0.064533 | 0.064533 | 0.064533 | 0.0 | 2.51 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0011756 | 0.0011756 | 0.0011756 | 0.0 | 0.05 Other | | 0.2782 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 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 : 428031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428031 -22.995846 -22.995846 -59.543524 12.925537 -11.786871 -179.76924 -22.995846 0 428100 -22.99704 -22.99704 3.8557801 -1.7549392 1.7013727 11.620907 -22.99704 0 428200 -22.997064 -22.997064 -0.21244723 1.1073298 -1.9635152 0.21884381 -22.997064 0 428300 -22.997065 -22.997065 0.087406004 -0.29204466 -0.095288501 0.64955117 -22.997065 0 428400 -22.997065 -22.997065 0.031673124 -0.03356756 -0.21754578 0.34613272 -22.997065 0 428500 -22.997065 -22.997065 0.0024278886 0.0061917442 0.0056232691 -0.0045313475 -22.997065 0 428600 -22.997065 -22.997065 -0.0010038837 -0.00254563 -0.00047557547 9.5543167e-06 -22.997065 0 428700 -22.997065 -22.997065 0.0010565687 0.0013534276 0.0010702952 0.00074598323 -22.997065 0 428755 -22.997065 -22.997065 1.4586612e-07 -3.9228963e-06 4.0813739e-06 2.7912077e-07 -22.997065 0 Loop time of 1.40741 on 1 procs for 724 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9958459563 -22.9970648476 -22.9970648476 Force two-norm initial, final = 0.195037 6.51277e-08 Force max component initial, final = 0.186281 1.37296e-08 Final line search alpha, max atom move = 0.5 6.86479e-09 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1565 | 1.1565 | 1.1565 | 0.0 | 82.17 Neigh | 0.05427 | 0.05427 | 0.05427 | 0.0 | 3.86 Comm | 0.045093 | 0.045093 | 0.045093 | 0.0 | 3.20 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.07 Other | | 0.1504 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 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 : 428755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428755 -23.008877 -23.008877 -57.087538 10.581426 -11.959065 -169.88497 -23.008877 0 428800 -23.009915 -23.009915 1.9729219 13.777652 5.1604648 -13.019351 -23.009915 0 428900 -23.00998 -23.00998 0.25229441 0.86580482 -2.3979601 2.2890385 -23.00998 0 429000 -23.009981 -23.009981 -0.276381 -0.28883063 -0.21553505 -0.32477731 -23.009981 0 429100 -23.009981 -23.009981 0.0024254683 0.0023698323 0.0032356133 0.0016709592 -23.009981 0 429200 -23.009981 -23.009981 0.00053118988 -0.00084118754 -0.0011011771 0.0035359343 -23.009981 0 429300 -23.009981 -23.009981 -2.3396578e-06 4.5107838e-06 2.5462237e-06 -1.4075981e-05 -23.009981 0 429400 -23.009981 -23.009981 3.0495267e-07 -1.7967855e-07 2.3795927e-08 1.0707406e-06 -23.009981 0 429412 -23.009981 -23.009981 -1.3567429e-07 -1.2823603e-07 -9.8678644e-08 -1.8010819e-07 -23.009981 0 Loop time of 2.09985 on 1 procs for 657 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 = -23.0088768685 -23.0099808171 -23.0099808171 Force two-norm initial, final = 0.184388 2.85831e-10 Force max component initial, final = 0.17596 1.86563e-10 Final line search alpha, max atom move = 1 1.86563e-10 Iterations, force evaluations = 657 1313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.767 | 1.767 | 1.767 | 0.0 | 84.15 Neigh | 0.088361 | 0.088361 | 0.088361 | 0.0 | 4.21 Comm | 0.084128 | 0.084128 | 0.084128 | 0.0 | 4.01 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.05 Other | | 0.1591 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 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 : 429412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429412 -23.019891 -23.019891 -48.606644 5.4679321 -9.2042143 -142.08365 -23.019891 0 429500 -23.020625 -23.020625 -3.4896041 -2.5907596 -5.2446043 -2.6334484 -23.020625 0 429600 -23.020643 -23.020643 -0.73573814 0.56459394 -0.81802164 -1.9537867 -23.020643 0 429700 -23.020644 -23.020644 0.15645691 0.029292604 0.1709279 0.26915024 -23.020644 0 429800 -23.020644 -23.020644 -0.023868603 -0.039920543 0.14773047 -0.17941574 -23.020644 0 429891 -23.020644 -23.020644 0.0072236784 0.0071951646 -0.00085232762 0.015328198 -23.020644 0 Loop time of 0.948271 on 1 procs for 479 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 = -23.0198906615 -23.0206442982 -23.0206442982 Force two-norm initial, final = 0.153886 1.76276e-05 Force max component initial, final = 0.147105 1.5871e-05 Final line search alpha, max atom move = 1 1.5871e-05 Iterations, force evaluations = 479 957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74022 | 0.74022 | 0.74022 | 0.0 | 78.06 Neigh | 0.082635 | 0.082635 | 0.082635 | 0.0 | 8.71 Comm | 0.029577 | 0.029577 | 0.029577 | 0.0 | 3.12 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.07 Other | | 0.09509 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 49 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 : 429891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429891 -23.026754 -23.026754 -29.235888 1.0886159 -3.7043097 -85.09197 -23.026754 0 429900 -23.026946 -23.026946 9.6886736 -18.802658 47.17503 0.69364799 -23.026946 0 430000 -23.027024 -23.027024 0.19172407 -0.27280977 -0.086478353 0.93446033 -23.027024 0 430100 -23.027025 -23.027025 0.045099732 0.043225815 0.04267416 0.049399221 -23.027025 0 430200 -23.027025 -23.027025 -0.0062732668 -0.0049556866 -0.0070645352 -0.0067995784 -23.027025 0 430300 -23.027025 -23.027025 0.00015633235 0.0001549239 5.0242801e-05 0.00026383035 -23.027025 0 Loop time of 0.80478 on 1 procs for 409 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 = -23.0267543779 -23.027024576 -23.027024576 Force two-norm initial, final = 0.0921492 5.50273e-07 Force max component initial, final = 0.0880699 2.73077e-07 Final line search alpha, max atom move = 1 2.73077e-07 Iterations, force evaluations = 409 817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68523 | 0.68523 | 0.68523 | 0.0 | 85.15 Neigh | 0.018411 | 0.018411 | 0.018411 | 0.0 | 2.29 Comm | 0.023911 | 0.023911 | 0.023911 | 0.0 | 2.97 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.07 Other | | 0.07657 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 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 : 430300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430300 -23.027648 -23.027648 -2.7895212 -3.9700212 3.8841847 -8.2827272 -23.027648 0 430400 -23.027651 -23.027651 0.031375455 -0.00083245579 0.063529035 0.031429785 -23.027651 0 430500 -23.027651 -23.027651 0.0057689995 0.001229602 0.0046722433 0.011405153 -23.027651 0 430600 -23.027651 -23.027651 0.0021972983 0.0044526665 -0.0013799254 0.0035191538 -23.027651 0 430658 -23.027651 -23.027651 1.3170832e-06 -9.8457683e-05 8.3394167e-05 1.9014766e-05 -23.027651 0 Loop time of 1.16901 on 1 procs for 358 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0276482813 -23.0276508807 -23.0276508807 Force two-norm initial, final = 0.0106686 6.16421e-07 Force max component initial, final = 0.00857097 1.36794e-07 Final line search alpha, max atom move = 0.5 6.83968e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97067 | 0.97067 | 0.97067 | 0.0 | 83.03 Neigh | 0.006268 | 0.006268 | 0.006268 | 0.0 | 0.54 Comm | 0.025454 | 0.025454 | 0.025454 | 0.0 | 2.18 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.05 Other | | 0.166 | | | 14.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430658 -23.022291 -23.022291 24.594762 -10.986443 11.372562 73.398166 -23.022291 0 430700 -23.022465 -23.022465 -1.708854 -0.26431599 -4.3523007 -0.50994539 -23.022465 0 430800 -23.022478 -23.022478 -0.28443207 -0.20080716 -0.29720052 -0.35528853 -23.022478 0 430900 -23.022478 -23.022478 -0.0065091962 -0.093534928 0.03954364 0.034463699 -23.022478 0 431000 -23.022478 -23.022478 -0.0016038398 0.00020220607 -0.0023495768 -0.0026641486 -23.022478 0 431100 -23.022478 -23.022478 -0.00078038863 -0.00062181022 -0.00036861669 -0.001350739 -23.022478 0 431200 -23.022478 -23.022478 -5.6402439e-05 2.7358588e-05 -0.00013496359 -6.1602312e-05 -23.022478 0 431300 -23.022478 -23.022478 -4.6604557e-07 -6.6729206e-07 -1.1097062e-06 3.7886153e-07 -23.022478 0 431336 -23.022478 -23.022478 -4.446112e-07 -2.3895606e-07 -3.1792481e-07 -7.7695272e-07 -23.022478 0 Loop time of 1.59459 on 1 procs for 678 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 = -23.0222907771 -23.0224783094 -23.0224783094 Force two-norm initial, final = 0.0811497 9.0723e-10 Force max component initial, final = 0.0759512 8.03943e-10 Final line search alpha, max atom move = 1 8.03943e-10 Iterations, force evaluations = 678 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3491 | 1.3491 | 1.3491 | 0.0 | 84.60 Neigh | 0.056357 | 0.056357 | 0.056357 | 0.0 | 3.53 Comm | 0.043442 | 0.043442 | 0.043442 | 0.0 | 2.72 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.02 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.06 Other | | 0.1445 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 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 : 431336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431336 -23.012279 -23.012279 47.363037 -16.497039 17.377714 141.20843 -23.012279 0 431400 -23.012923 -23.012923 0.9863527 -11.352583 9.2524293 5.0592118 -23.012923 0 431500 -23.012933 -23.012933 -0.15280983 -1.0020522 -0.68767841 1.2313011 -23.012933 0 431600 -23.012934 -23.012934 -0.14154523 -0.18167974 0.019361587 -0.26231754 -23.012934 0 431700 -23.012934 -23.012934 0.012612566 0.014933621 0.008559334 0.014344744 -23.012934 0 431800 -23.012934 -23.012934 0.0003949724 0.0012775687 0.0011661193 -0.0012587708 -23.012934 0 431900 -23.012934 -23.012934 3.2726038e-06 1.6628774e-06 4.6328135e-06 3.5221206e-06 -23.012934 0 432000 -23.012934 -23.012934 8.0949646e-09 7.2521924e-09 -5.9502208e-10 1.7627724e-08 -23.012934 0 432004 -23.012934 -23.012934 -1.8871091e-09 -4.6889311e-09 -1.866704e-09 8.9430759e-10 -23.012934 0 Loop time of 1.59509 on 1 procs for 668 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 = -23.012278998 -23.012933604 -23.012933604 Force two-norm initial, final = 0.154859 5.60327e-12 Force max component initial, final = 0.146142 4.85486e-12 Final line search alpha, max atom move = 1 4.85486e-12 Iterations, force evaluations = 668 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3369 | 1.3369 | 1.3369 | 0.0 | 83.81 Neigh | 0.021087 | 0.021087 | 0.021087 | 0.0 | 1.32 Comm | 0.042189 | 0.042189 | 0.042189 | 0.0 | 2.64 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.07 Other | | 0.1937 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 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 : 432004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432004 -22.999967 -22.999967 62.640028 -17.420667 20.914099 184.42665 -22.999967 0 432100 -23.00101 -23.00101 1.6496837 1.722875 3.7405622 -0.51438595 -23.00101 0 432200 -23.001019 -23.001019 0.080735096 0.044176762 0.19380442 0.0042241042 -23.001019 0 432300 -23.00102 -23.00102 0.18871045 0.21043025 0.16943145 0.18626963 -23.00102 0 432400 -23.00102 -23.00102 0.0010284423 -0.0016935983 0.0043522415 0.00042668369 -23.00102 0 432500 -23.00102 -23.00102 -1.4376531e-06 -2.3512989e-06 -2.7701319e-08 -1.933959e-06 -23.00102 0 432525 -23.00102 -23.00102 3.4870589e-06 1.7810075e-06 5.1264626e-06 3.5537068e-06 -23.00102 0 Loop time of 1.01822 on 1 procs for 521 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 = -22.9999671905 -23.0010195779 -23.0010195779 Force two-norm initial, final = 0.201358 6.76903e-09 Force max component initial, final = 0.190925 5.3087e-09 Final line search alpha, max atom move = 1 5.3087e-09 Iterations, force evaluations = 521 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83425 | 0.83425 | 0.83425 | 0.0 | 81.93 Neigh | 0.054535 | 0.054535 | 0.054535 | 0.0 | 5.36 Comm | 0.035323 | 0.035323 | 0.035323 | 0.0 | 3.47 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.07 Other | | 0.09323 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 432525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432525 -22.987296 -22.987296 65.879728 -20.848408 20.734965 197.75263 -22.987296 0 432600 -22.988455 -22.988455 -0.50088921 -1.2432355 -1.2975898 1.0381577 -22.988455 0 432700 -22.988481 -22.988481 0.51451596 1.190886 -0.44730484 0.79996674 -22.988481 0 432800 -22.988482 -22.988482 0.2307004 0.6328457 0.27049006 -0.21123456 -22.988482 0 432900 -22.988482 -22.988482 5.9352627e-05 0.0022974784 0.0015250118 -0.0036444323 -22.988482 0 433000 -22.988482 -22.988482 3.5412688e-05 0.00015513345 0.00075190972 -0.00080080511 -22.988482 0 433100 -22.988482 -22.988482 -4.0198158e-05 -0.00026177947 -6.3858644e-05 0.00020504364 -22.988482 0 433200 -22.988482 -22.988482 2.5747605e-06 9.8511304e-06 1.9257273e-05 -2.1384122e-05 -22.988482 0 433291 -22.988482 -22.988482 -3.2112996e-07 6.4257138e-07 -2.2508556e-07 -1.3808757e-06 -22.988482 0 Loop time of 1.9505 on 1 procs for 766 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9872961444 -22.9884819227 -22.9884819227 Force two-norm initial, final = 0.215904 4.96974e-09 Force max component initial, final = 0.204798 1.42999e-09 Final line search alpha, max atom move = 0.5 7.14993e-10 Iterations, force evaluations = 766 1529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6331 | 1.6331 | 1.6331 | 0.0 | 83.73 Neigh | 0.047562 | 0.047562 | 0.047562 | 0.0 | 2.44 Comm | 0.068052 | 0.068052 | 0.068052 | 0.0 | 3.49 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0012259 | 0.0012259 | 0.0012259 | 0.0 | 0.06 Other | | 0.2003 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 41 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 : 433291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433291 -22.975418 -22.975418 64.156817 -19.93153 19.276724 193.12526 -22.975418 0 433300 -22.976255 -22.976255 -43.597778 58.257186 -136.75221 -52.298311 -22.976255 0 433400 -22.976524 -22.976524 -0.39115031 -3.127359 -0.38160222 2.3355103 -22.976524 0 433500 -22.976527 -22.976527 -0.05348317 -0.081895512 0.023008533 -0.10156253 -22.976527 0 433600 -22.976527 -22.976527 0.0043380024 0.0046580274 0.0064187566 0.0019372231 -22.976527 0 433700 -22.976527 -22.976527 8.0417224e-06 5.2562104e-06 -2.8632927e-05 4.7501884e-05 -22.976527 0 433742 -22.976527 -22.976527 0.00012055817 0.00028580653 -3.1706086e-05 0.00010757408 -22.976527 0 Loop time of 1.08137 on 1 procs for 451 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 = -22.9754178198 -22.9765267645 -22.9765267645 Force two-norm initial, final = 0.210508 3.32561e-07 Force max component initial, final = 0.200087 2.96262e-07 Final line search alpha, max atom move = 1 2.96262e-07 Iterations, force evaluations = 451 901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88905 | 0.88905 | 0.88905 | 0.0 | 82.21 Neigh | 0.042531 | 0.042531 | 0.042531 | 0.0 | 3.93 Comm | 0.043867 | 0.043867 | 0.043867 | 0.0 | 4.06 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.06 Other | | 0.1051 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59732 ave 59732 max 59732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59732 Ave neighs/atom = 514.931 Neighbor list builds = 29 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433742 -22.964958 -22.964958 57.200561 -18.941606 16.877476 173.66581 -22.964958 0 433800 -22.965826 -22.965826 -1.7880556 -2.8326353 0.5841162 -3.1156478 -22.965826 0 433900 -22.965856 -22.965856 -0.035987121 -0.11607201 0.018619341 -0.010508692 -22.965856 0 434000 -22.965856 -22.965856 -0.15249328 -0.17610986 0.0099455427 -0.29131553 -22.965856 0 434100 -22.965856 -22.965856 -0.042338219 -0.015528557 -0.070606499 -0.040879602 -22.965856 0 434200 -22.965856 -22.965856 -0.0089131568 -0.0030699922 -0.013833039 -0.009836439 -22.965856 0 434300 -22.965856 -22.965856 -5.6245058e-05 -9.7045322e-05 -2.1823486e-05 -4.9866365e-05 -22.965856 0 434400 -22.965856 -22.965856 -6.4394951e-06 4.6909402e-06 -2.5314931e-05 1.3055058e-06 -22.965856 0 434500 -22.965856 -22.965856 -1.3664977e-06 -2.2291261e-06 -5.8040762e-07 -1.2899595e-06 -22.965856 0 434600 -22.965856 -22.965856 1.9567469e-08 -3.9015436e-07 -1.5024431e-08 4.638812e-07 -22.965856 0 434700 -22.965856 -22.965856 2.5126301e-07 2.8298555e-07 2.8274759e-07 1.880559e-07 -22.965856 0 434800 -22.965856 -22.965856 -1.7848423e-09 2.1030543e-08 -1.3253795e-08 -1.3131275e-08 -22.965856 0 434875 -22.965856 -22.965856 -1.977505e-09 -3.6960938e-09 -3.0544446e-10 -1.9309767e-09 -22.965856 0 Loop time of 3.16344 on 1 procs for 1133 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 = -22.9649581072 -22.9658558957 -22.9658558957 Force two-norm initial, final = 0.189346 4.98081e-12 Force max component initial, final = 0.18 3.83265e-12 Final line search alpha, max atom move = 1 3.83265e-12 Iterations, force evaluations = 1133 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7004 | 2.7004 | 2.7004 | 0.0 | 85.36 Neigh | 0.076282 | 0.076282 | 0.076282 | 0.0 | 2.41 Comm | 0.09648 | 0.09648 | 0.09648 | 0.0 | 3.05 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.01 Modify | 0.0016716 | 0.0016716 | 0.0016716 | 0.0 | 0.05 Other | | 0.2882 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 29 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 : 434875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434875 -22.956149 -22.956149 48.70683 -16.325151 13.93417 148.51147 -22.956149 0 434900 -22.956752 -22.956752 -18.550225 9.0795951 -39.967094 -24.763175 -22.956752 0 435000 -22.956806 -22.956806 0.015121228 0.51279927 -2.4975953 2.0301597 -22.956806 0 435100 -22.956807 -22.956807 -0.0064943161 -0.029055512 0.006329408 0.003243156 -22.956807 0 435188 -22.956807 -22.956807 -7.8895791e-05 -0.00023097693 7.2234523e-05 -7.794496e-05 -22.956807 0 Loop time of 0.743271 on 1 procs for 313 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 = -22.956149264 -22.9568066274 -22.9568066274 Force two-norm initial, final = 0.161808 5.88788e-07 Force max component initial, final = 0.153987 2.39584e-07 Final line search alpha, max atom move = 1 2.39584e-07 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58539 | 0.58539 | 0.58539 | 0.0 | 78.76 Neigh | 0.037603 | 0.037603 | 0.037603 | 0.0 | 5.06 Comm | 0.04228 | 0.04228 | 0.04228 | 0.0 | 5.69 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.06 Other | | 0.07747 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 27 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435188 -22.949103 -22.949103 39.08792 -13.440953 11.100829 119.60389 -22.949103 0 435200 -22.949449 -22.949449 -1.8242759 -7.2282098 3.0529877 -1.2976057 -22.949449 0 435300 -22.949533 -22.949533 -0.26084959 0.49276666 -0.75584631 -0.51946912 -22.949533 0 435400 -22.949533 -22.949533 -0.11797431 -0.25617921 -0.081921037 -0.015822692 -22.949533 0 435500 -22.949533 -22.949533 -0.058044039 -0.051928587 -0.07091042 -0.051293111 -22.949533 0 435600 -22.949533 -22.949533 -0.0026510671 -0.010915277 0.00090493967 0.0020571361 -22.949533 0 435700 -22.949533 -22.949533 -0.016706733 -0.020878789 -0.0068461398 -0.022395271 -22.949533 0 435784 -22.949533 -22.949533 0.0021266743 0.0003848118 0.0048673428 0.0011278684 -22.949533 0 Loop time of 1.30811 on 1 procs for 596 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 = -22.9491029227 -22.9495332262 -22.9495332262 Force two-norm initial, final = 0.130302 5.24265e-06 Force max component initial, final = 0.124054 5.0497e-06 Final line search alpha, max atom move = 1 5.0497e-06 Iterations, force evaluations = 596 1191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0984 | 1.0984 | 1.0984 | 0.0 | 83.97 Neigh | 0.030446 | 0.030446 | 0.030446 | 0.0 | 2.33 Comm | 0.060109 | 0.060109 | 0.060109 | 0.0 | 4.60 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.07 Other | | 0.1181 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 19 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 : 435784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435784 -22.943832 -22.943832 29.751691 -10.501675 8.3767964 91.379953 -22.943832 0 435800 -22.944047 -22.944047 -2.0837869 -17.631841 -3.1770835 14.557564 -22.944047 0 435900 -22.944079 -22.944079 0.0048426183 -0.60537185 -0.12248706 0.74238677 -22.944079 0 436000 -22.944079 -22.944079 0.043990296 0.046214498 0.037807208 0.047949183 -22.944079 0 436100 -22.944079 -22.944079 -0.00033351016 -0.00016308214 -0.00022326131 -0.00061418703 -22.944079 0 436200 -22.944079 -22.944079 -3.2507376e-06 -2.7836673e-06 -2.2529154e-06 -4.7156302e-06 -22.944079 0 436300 -22.944079 -22.944079 -1.2960244e-07 -2.1020688e-07 -1.3090016e-07 -4.7700287e-08 -22.944079 0 436399 -22.944079 -22.944079 3.2349351e-10 5.7482029e-10 4.6709164e-10 -7.1431391e-11 -22.944079 0 Loop time of 1.39723 on 1 procs for 615 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 = -22.9438321955 -22.9440790192 -22.9440790192 Force two-norm initial, final = 0.0994119 2.1216e-12 Force max component initial, final = 0.0948061 5.96514e-13 Final line search alpha, max atom move = 1 5.96514e-13 Iterations, force evaluations = 615 1229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1276 | 1.1276 | 1.1276 | 0.0 | 80.70 Neigh | 0.087951 | 0.087951 | 0.087951 | 0.0 | 6.29 Comm | 0.040815 | 0.040815 | 0.040815 | 0.0 | 2.92 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.07 Other | | 0.1398 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59632 ave 59632 max 59632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59632 Ave neighs/atom = 514.069 Neighbor list builds = 19 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 : 436399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436399 -22.940343 -22.940343 19.179048 -7.8730688 5.5593434 59.85087 -22.940343 0 436400 -22.940349 -22.940349 -12.944921 -16.28171 -12.767698 -9.785355 -22.940349 0 436500 -22.940452 -22.940452 0.88653812 -0.077241325 2.5341975 0.20265813 -22.940452 0 436600 -22.940452 -22.940452 -0.021686798 0.0319425 -0.11073556 0.013732668 -22.940452 0 436700 -22.940452 -22.940452 -0.027679367 0.15762339 -0.095651481 -0.14501001 -22.940452 0 436800 -22.940452 -22.940452 0.00010938754 0.00049353225 -0.0013297821 0.0011644125 -22.940452 0 436804 -22.940452 -22.940452 -2.7033196e-05 -7.236973e-05 -1.5575342e-05 6.8454822e-06 -22.940452 0 Loop time of 0.68459 on 1 procs for 405 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9403427248 -22.9404519194 -22.9404519194 Force two-norm initial, final = 0.0652777 7.68919e-07 Force max component initial, final = 0.0621081 1.76672e-07 Final line search alpha, max atom move = 0.5 8.83359e-08 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56861 | 0.56861 | 0.56861 | 0.0 | 83.06 Neigh | 0.014841 | 0.014841 | 0.014841 | 0.0 | 2.17 Comm | 0.02506 | 0.02506 | 0.02506 | 0.0 | 3.66 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.08 Other | | 0.07536 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59584 ave 59584 max 59584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59584 Ave neighs/atom = 513.655 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 : 436804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436804 -22.938605 -22.938605 9.9059472 -2.7898578 2.6828996 29.8248 -22.938605 0 436900 -22.938632 -22.938632 -1.2587397 -0.79579681 -0.89397682 -2.0864455 -22.938632 0 437000 -22.938633 -22.938633 0.39272234 0.23873724 0.52300784 0.41642193 -22.938633 0 437100 -22.938633 -22.938633 -0.13569129 -0.061677127 -0.18613988 -0.15925685 -22.938633 0 437200 -22.938633 -22.938633 0.00029310611 -0.0063428734 0.0010813065 0.0061408852 -22.938633 0 437300 -22.938633 -22.938633 -0.00034428678 -0.00036902678 -0.00034405675 -0.0003197768 -22.938633 0 437400 -22.938633 -22.938633 0.0001594645 -0.00033085844 7.3684267e-05 0.00073556767 -22.938633 0 437500 -22.938633 -22.938633 5.3387482e-05 0.00018215238 6.9747117e-05 -9.1737053e-05 -22.938633 0 437510 -22.938633 -22.938633 -1.3068156e-08 8.4122441e-08 -8.6701232e-08 -3.6625677e-08 -22.938633 0 Loop time of 1.5585 on 1 procs for 706 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9386050535 -22.9386327651 -22.9386327651 Force two-norm initial, final = 0.0323996 1.32876e-08 Force max component initial, final = 0.030954 2.85818e-09 Final line search alpha, max atom move = 0.5 1.42909e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3174 | 1.3174 | 1.3174 | 0.0 | 84.53 Neigh | 0.0067441 | 0.0067441 | 0.0067441 | 0.0 | 0.43 Comm | 0.047029 | 0.047029 | 0.047029 | 0.0 | 3.02 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.07 Other | | 0.1861 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59544 ave 59544 max 59544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59544 Ave neighs/atom = 513.31 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 : 437510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437510 -22.938612 -22.938612 -0.025950464 -0.28787825 0.2696198 -0.059592944 -22.938612 0 437600 -22.938612 -22.938612 7.2610489e-05 -1.98412e-05 0.00035120176 -0.00011352909 -22.938612 0 437700 -22.938612 -22.938612 -2.9050051e-05 -7.1966926e-05 1.4407559e-05 -2.9590785e-05 -22.938612 0 437800 -22.938612 -22.938612 -5.1550593e-06 -2.4355949e-06 -8.2835629e-06 -4.7460201e-06 -22.938612 0 437900 -22.938612 -22.938612 7.6323883e-08 -3.2290254e-07 1.6271871e-07 3.8915547e-07 -22.938612 0 438000 -22.938612 -22.938612 1.8543287e-08 1.3014709e-08 9.904328e-09 3.2710824e-08 -22.938612 0 438040 -22.938612 -22.938612 -2.0741161e-09 7.2488623e-11 -2.5622088e-09 -3.7326283e-09 -22.938612 0 Loop time of 1.10027 on 1 procs for 530 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 = -22.9386118995 -22.9386119057 -22.9386119057 Force two-norm initial, final = 0.000440594 4.92965e-12 Force max component initial, final = 0.000298799 3.87423e-12 Final line search alpha, max atom move = 1 3.87423e-12 Iterations, force evaluations = 530 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94866 | 0.94866 | 0.94866 | 0.0 | 86.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035559 | 0.035559 | 0.035559 | 0.0 | 3.23 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.07 Other | | 0.1152 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438040 -22.940366 -22.940366 -8.6413736 4.1388848 -2.4425943 -27.620411 -22.940366 0 438100 -22.940389 -22.940389 -0.21953374 1.3806065 -0.89596495 -1.1432428 -22.940389 0 438200 -22.940391 -22.940391 -0.020172934 0.4297153 0.33603169 -0.82626579 -22.940391 0 438300 -22.940391 -22.940391 0.026305402 0.11885521 0.0094493429 -0.049388348 -22.940391 0 438400 -22.940391 -22.940391 -0.0017593182 -0.00078880845 0.00067154488 -0.0051606909 -22.940391 0 438500 -22.940391 -22.940391 0.00011547671 -0.00059067713 -0.0005006679 0.0014377751 -22.940391 0 438600 -22.940391 -22.940391 -1.8684288e-05 3.0710068e-05 -5.1400246e-05 -3.5362686e-05 -22.940391 0 438700 -22.940391 -22.940391 3.8080389e-08 2.8247296e-07 -1.5917969e-07 -9.0521047e-09 -22.940391 0 438800 -22.940391 -22.940391 5.3317672e-09 2.5319122e-09 2.7301017e-09 1.0733288e-08 -22.940391 0 438834 -22.940391 -22.940391 -1.3214009e-08 -1.4470942e-08 1.2957309e-09 -2.6466814e-08 -22.940391 0 Loop time of 2.33349 on 1 procs for 794 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 = -22.9403660906 -22.9403909768 -22.9403909768 Force two-norm initial, final = 0.0302049 3.30851e-11 Force max component initial, final = 0.0286682 2.74709e-11 Final line search alpha, max atom move = 1 2.74709e-11 Iterations, force evaluations = 794 1587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9493 | 1.9493 | 1.9493 | 0.0 | 83.54 Neigh | 0.0038228 | 0.0038228 | 0.0038228 | 0.0 | 0.16 Comm | 0.097325 | 0.097325 | 0.097325 | 0.0 | 4.17 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Modify | 0.0012708 | 0.0012708 | 0.0012708 | 0.0 | 0.05 Other | | 0.2815 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438834 -22.943874 -22.943874 -18.26412 6.791568 -5.4894156 -56.094512 -22.943874 0 438900 -22.943975 -22.943975 0.24740694 -0.82308018 0.39184816 1.1734528 -22.943975 0 439000 -22.943976 -22.943976 0.23176493 0.3020976 0.09888627 0.29431091 -22.943976 0 439082 -22.943976 -22.943976 0.0024729095 0.0031549127 0.0037415946 0.00052222126 -22.943976 0 Loop time of 0.819411 on 1 procs for 248 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 = -22.9438741799 -22.9439762745 -22.9439762745 Force two-norm initial, final = 0.0611024 9.4315e-06 Force max component initial, final = 0.0582186 3.88279e-06 Final line search alpha, max atom move = 1 3.88279e-06 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69792 | 0.69792 | 0.69792 | 0.0 | 85.17 Neigh | 0.0075657 | 0.0075657 | 0.0075657 | 0.0 | 0.92 Comm | 0.015915 | 0.015915 | 0.015915 | 0.0 | 1.94 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.05 Other | | 0.09757 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 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 : 439082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439082 -22.94915 -22.94915 -26.53819 9.4882646 -7.2976428 -81.805192 -22.94915 0 439100 -22.949346 -22.949346 0.80224045 -5.9700048 7.1808578 1.1958683 -22.949346 0 439200 -22.949375 -22.949375 -0.66689787 -1.3439961 1.7224465 -2.379144 -22.949375 0 439300 -22.949377 -22.949377 -0.31714404 -0.092177827 0.35813323 -1.2173875 -22.949377 0 439400 -22.949377 -22.949377 0.38864131 0.55745172 0.63816978 -0.029697571 -22.949377 0 439500 -22.949377 -22.949377 0.0023499749 -0.021254242 0.0066025191 0.021701648 -22.949377 0 439600 -22.949377 -22.949377 0.00057628929 0.00036010189 0.0025068059 -0.00113804 -22.949377 0 439700 -22.949377 -22.949377 8.4345379e-05 0.00026500665 3.3593608e-05 -4.5564118e-05 -22.949377 0 439788 -22.949377 -22.949377 -2.3415223e-07 -8.4542038e-06 6.8641388e-06 8.8760824e-07 -22.949377 0 Loop time of 1.57 on 1 procs for 706 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9491502573 -22.9493773762 -22.9493773762 Force two-norm initial, final = 0.0890868 2.55989e-08 Force max component initial, final = 0.0848909 8.77104e-09 Final line search alpha, max atom move = 0.5 4.38552e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2945 | 1.2945 | 1.2945 | 0.0 | 82.45 Neigh | 0.017899 | 0.017899 | 0.017899 | 0.0 | 1.14 Comm | 0.076895 | 0.076895 | 0.076895 | 0.0 | 4.90 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.07 Other | | 0.1795 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 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 : 439788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439788 -22.956204 -22.956204 -35.013878 11.685018 -9.7468188 -106.97983 -22.956204 0 439800 -22.956519 -22.956519 -1.5064448 12.608101 -11.343908 -5.7835276 -22.956519 0 439900 -22.956595 -22.956595 -0.42709575 0.13592906 0.050332281 -1.4675486 -22.956595 0 440000 -22.956596 -22.956596 0.29557231 -0.12152739 0.49582051 0.51242381 -22.956596 0 440100 -22.956597 -22.956597 -0.14516706 -0.091481785 0.32722333 -0.67124273 -22.956597 0 440200 -22.956598 -22.956598 -0.23005288 -0.21477713 -0.58150284 0.10612133 -22.956598 0 440300 -22.956598 -22.956598 -0.061623577 -0.18219455 -0.0028210574 0.00014487784 -22.956598 0 440400 -22.956598 -22.956598 -0.063838275 -0.15311688 -0.10310913 0.064711187 -22.956598 0 440500 -22.956598 -22.956598 -0.0023475135 -0.030410472 0.046334536 -0.022966605 -22.956598 0 440600 -22.956598 -22.956598 -0.0087767549 0.0019813159 -0.019038381 -0.0092731993 -22.956598 0 440700 -22.956598 -22.956598 0.0050244869 0.0017395311 0.0072689825 0.0060649469 -22.956598 0 440800 -22.956598 -22.956598 -9.5999745e-05 -7.2306484e-05 -8.6458557e-05 -0.00012923419 -22.956598 0 440845 -22.956598 -22.956598 -6.0186908e-08 2.374722e-07 2.9482116e-07 -7.1285408e-07 -22.956598 0 Loop time of 2.1092 on 1 procs for 1057 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9562037608 -22.9565979014 -22.9565979014 Force two-norm initial, final = 0.116461 1.15608e-08 Force max component initial, final = 0.110992 2.93785e-09 Final line search alpha, max atom move = 0.5 1.46892e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7818 | 1.7818 | 1.7818 | 0.0 | 84.48 Neigh | 0.02116 | 0.02116 | 0.02116 | 0.0 | 1.00 Comm | 0.086062 | 0.086062 | 0.086062 | 0.0 | 4.08 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.02 Modify | 0.001476 | 0.001476 | 0.001476 | 0.0 | 0.07 Other | | 0.2184 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 440845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440845 -22.965009 -22.965009 -42.38808 14.580782 -11.821659 -129.92336 -22.965009 0 440900 -22.965588 -22.965588 -5.9224189 -8.2291729 -4.6526454 -4.8854383 -22.965588 0 441000 -22.965603 -22.965603 0.17900272 0.33302293 0.17673584 0.027249396 -22.965603 0 441100 -22.965603 -22.965603 -0.085382874 -0.18182223 0.32425812 -0.39858451 -22.965603 0 441200 -22.965603 -22.965603 0.010581261 0.010808291 0.010643152 0.01029234 -22.965603 0 441207 -22.965603 -22.965603 -0.00046811466 -0.00070912636 -9.4180715e-05 -0.0006010369 -22.965603 0 Loop time of 1.25619 on 1 procs for 362 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 = -22.9650088865 -22.9656032227 -22.9656032227 Force two-norm initial, final = 0.141516 1.76471e-06 Force max component initial, final = 0.134759 7.35237e-07 Final line search alpha, max atom move = 1 7.35237e-07 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9796 | 0.9796 | 0.9796 | 0.0 | 77.98 Neigh | 0.069711 | 0.069711 | 0.069711 | 0.0 | 5.55 Comm | 0.065149 | 0.065149 | 0.065149 | 0.0 | 5.19 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.05 Other | | 0.141 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 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 : 441207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441207 -22.975431 -22.975431 -48.744201 16.118044 -13.577612 -148.77304 -22.975431 0 441300 -22.976227 -22.976227 1.057888 1.010308 2.4904928 -0.32713681 -22.976227 0 441400 -22.976233 -22.976233 -0.0006468342 -0.020273474 0.09357234 -0.075239369 -22.976233 0 441500 -22.976233 -22.976233 -0.054580788 -0.036422535 -0.1275119 0.00019207426 -22.976233 0 441600 -22.976233 -22.976233 0.0026381395 0.018855805 0.0027333584 -0.013674745 -22.976233 0 441700 -22.976233 -22.976233 0.0031392991 0.0024319567 0.0032451453 0.0037407953 -22.976233 0 441800 -22.976233 -22.976233 0.00057702185 2.6188808e-05 0.00067459584 0.0010302809 -22.976233 0 441834 -22.976233 -22.976233 -0.00023214657 -0.00017744003 -0.0001997536 -0.00031924607 -22.976233 0 Loop time of 1.67154 on 1 procs for 627 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 = -22.9754310865 -22.9762329305 -22.9762329305 Force two-norm initial, final = 0.162098 4.33536e-07 Force max component initial, final = 0.15426 3.31029e-07 Final line search alpha, max atom move = 1 3.31029e-07 Iterations, force evaluations = 627 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2472 | 1.2472 | 1.2472 | 0.0 | 74.61 Neigh | 0.16214 | 0.16214 | 0.16214 | 0.0 | 9.70 Comm | 0.063574 | 0.063574 | 0.063574 | 0.0 | 3.80 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.06 Other | | 0.1974 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 441834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441834 -22.987169 -22.987169 -54.067629 16.895587 -14.821803 -164.27667 -22.987169 0 441900 -22.988129 -22.988129 0.12139975 -1.8615519 0.49992862 1.7258226 -22.988129 0 442000 -22.988152 -22.988152 -0.51684599 -0.73116225 -0.91205169 0.092675964 -22.988152 0 442100 -22.988152 -22.988152 -0.098564076 -0.17088117 0.071791704 -0.19660276 -22.988152 0 442200 -22.988152 -22.988152 -0.057639855 -0.063828057 -0.084811228 -0.024280281 -22.988152 0 442300 -22.988153 -22.988153 0.0080084993 0.01353091 -0.0045446369 0.015039225 -22.988153 0 442400 -22.988153 -22.988153 -0.00079080558 -3.0287144e-05 -0.0012799771 -0.0010621525 -22.988153 0 442466 -22.988153 -22.988153 1.3968763e-05 1.9852409e-05 1.1306025e-05 1.0747857e-05 -22.988153 0 Loop time of 1.72726 on 1 procs for 632 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 = -22.9871693368 -22.9881525068 -22.9881525068 Force two-norm initial, final = 0.178822 3.57845e-08 Force max component initial, final = 0.170271 2.05664e-08 Final line search alpha, max atom move = 1 2.05664e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3467 | 1.3467 | 1.3467 | 0.0 | 77.97 Neigh | 0.1111 | 0.1111 | 0.1111 | 0.0 | 6.43 Comm | 0.077154 | 0.077154 | 0.077154 | 0.0 | 4.47 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.02 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.06 Other | | 0.191 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442466 -22.999622 -22.999622 -56.753139 16.274407 -17.590519 -168.94331 -22.999622 0 442500 -23.000596 -23.000596 2.2666337 16.850479 8.101215 -18.151793 -23.000596 0 442600 -23.000684 -23.000684 0.054178204 0.069083701 0.096207158 -0.0027562463 -23.000684 0 442700 -23.000684 -23.000684 -0.055341747 -0.080094989 0.011898595 -0.097828847 -23.000684 0 442800 -23.000684 -23.000684 -0.0070028477 -0.012015011 -0.01667211 0.0076785781 -23.000684 0 442900 -23.000684 -23.000684 -0.00043083615 -2.4266335e-05 -0.00013561969 -0.0011326224 -23.000684 0 443000 -23.000684 -23.000684 -0.00036764725 -0.00020114134 -0.00025439975 -0.00064740067 -23.000684 0 443100 -23.000684 -23.000684 -0.0002277805 -0.00019554424 -0.00021737984 -0.00027041743 -23.000684 0 443172 -23.000684 -23.000684 -1.2008149e-07 -4.9760549e-06 4.9270866e-06 -3.1127618e-07 -23.000684 0 Loop time of 1.68724 on 1 procs for 706 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9996223067 -23.0006842705 -23.0006842705 Force two-norm initial, final = 0.184118 7.3844e-08 Force max component initial, final = 0.175037 1.66362e-08 Final line search alpha, max atom move = 0.5 8.3181e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3431 | 1.3431 | 1.3431 | 0.0 | 79.60 Neigh | 0.05483 | 0.05483 | 0.05483 | 0.0 | 3.25 Comm | 0.064847 | 0.064847 | 0.064847 | 0.0 | 3.84 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.07 Other | | 0.2231 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 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 : 443172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443172 -23.011692 -23.011692 -53.841449 15.339723 -18.269585 -158.59449 -23.011692 0 443200 -23.012558 -23.012558 -5.3591534 -4.7829733 -8.841968 -2.4525189 -23.012558 0 443300 -23.012641 -23.012641 1.6996269 6.2894077 2.0884699 -3.2789968 -23.012641 0 443400 -23.012643 -23.012643 -0.84641001 -0.57048416 -1.1120107 -0.85673522 -23.012643 0 443500 -23.012643 -23.012643 -0.00071436102 -0.0013349139 -0.0014640796 0.00065591045 -23.012643 0 443559 -23.012643 -23.012643 -0.0010746351 -0.00027476603 -0.00057411033 -0.0023750289 -23.012643 0 Loop time of 0.788411 on 1 procs for 387 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 = -23.0116915483 -23.0126430883 -23.0126430883 Force two-norm initial, final = 0.173168 3.23926e-06 Force max component initial, final = 0.164247 2.45984e-06 Final line search alpha, max atom move = 1 2.45984e-06 Iterations, force evaluations = 387 773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62666 | 0.62666 | 0.62666 | 0.0 | 79.48 Neigh | 0.041895 | 0.041895 | 0.041895 | 0.0 | 5.31 Comm | 0.029737 | 0.029737 | 0.029737 | 0.0 | 3.77 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.08 Other | | 0.08937 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 443559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443559 -23.021672 -23.021672 -43.763316 13.084562 -15.622668 -128.75184 -23.021672 0 443600 -23.022258 -23.022258 -1.4371496 -2.1508895 0.13370125 -2.2942606 -23.022258 0 443700 -23.022292 -23.022292 0.11467889 0.17309531 0.052012879 0.11892849 -23.022292 0 443800 -23.022292 -23.022292 0.032954123 0.063271408 0.096892562 -0.061301602 -23.022292 0 443900 -23.022292 -23.022292 -0.0032409295 -0.003365127 -0.0032758577 -0.0030818038 -23.022292 0 444000 -23.022292 -23.022292 -0.00010617235 0.00044003745 0.00025460476 -0.0010131593 -23.022292 0 444100 -23.022292 -23.022292 1.2286685e-09 -5.5858181e-07 -5.818786e-07 1.1441464e-06 -23.022292 0 444200 -23.022292 -23.022292 2.1561428e-08 3.7336909e-08 1.035878e-08 1.6988595e-08 -23.022292 0 444300 -23.022292 -23.022292 -4.0146559e-11 -2.6062462e-09 -4.0030238e-09 6.4888304e-09 -23.022292 0 444375 -23.022292 -23.022292 1.9548741e-09 2.4286886e-09 1.4635725e-09 1.9723612e-09 -23.022292 0 Loop time of 2.10051 on 1 procs for 816 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 = -23.0216717981 -23.0222920691 -23.0222920691 Force two-norm initial, final = 0.140737 3.64046e-12 Force max component initial, final = 0.13329 2.51319e-12 Final line search alpha, max atom move = 1 2.51319e-12 Iterations, force evaluations = 816 1631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6966 | 1.6966 | 1.6966 | 0.0 | 80.77 Neigh | 0.085492 | 0.085492 | 0.085492 | 0.0 | 4.07 Comm | 0.088911 | 0.088911 | 0.088911 | 0.0 | 4.23 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0010898 | 0.0010898 | 0.0010898 | 0.0 | 0.05 Other | | 0.2282 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 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 : 444375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444375 -23.027434 -23.027434 -23.992103 10.117254 -10.705379 -71.388185 -23.027434 0 444400 -23.027608 -23.027608 -3.5369825 -7.3307016 0.03382565 -3.3140716 -23.027608 0 444500 -23.027625 -23.027625 0.097988739 -0.077139514 0.16540274 0.20570299 -23.027625 0 444600 -23.027625 -23.027625 0.051119932 -0.0085613969 0.10093603 0.060985159 -23.027625 0 444700 -23.027625 -23.027625 0.0060179926 0.014368279 0.0097487574 -0.0060630588 -23.027625 0 444800 -23.027625 -23.027625 -0.02223483 -0.030201941 -0.013914282 -0.022588265 -23.027625 0 444900 -23.027625 -23.027625 0.015754989 0.011643989 0.023796013 0.011824966 -23.027625 0 445000 -23.027625 -23.027625 -0.0024204644 0.00027663749 -0.0082576547 0.00071962406 -23.027625 0 445100 -23.027625 -23.027625 0.0004501006 0.0012875268 -0.00056404726 0.00062682223 -23.027625 0 445111 -23.027625 -23.027625 0.0002515265 0.00028434417 0.00024422273 0.00022601259 -23.027625 0 Loop time of 1.30003 on 1 procs for 736 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0274337605 -23.0276253312 -23.0276253312 Force two-norm initial, final = 0.0787673 6.87753e-07 Force max component initial, final = 0.0738826 2.94205e-07 Final line search alpha, max atom move = 0.5 1.47102e-07 Iterations, force evaluations = 736 1471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1043 | 1.1043 | 1.1043 | 0.0 | 84.95 Neigh | 0.0099957 | 0.0099957 | 0.0099957 | 0.0 | 0.77 Comm | 0.061594 | 0.061594 | 0.061594 | 0.0 | 4.74 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 0.08 Other | | 0.1228 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 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 : 445111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445111 -23.027182 -23.027182 2.1659756 4.8381343 -3.9760873 5.6358798 -23.027182 0 445200 -23.027183 -23.027183 0.005403598 -0.014570182 0.061969601 -0.031188625 -23.027183 0 445269 -23.027183 -23.027183 -0.0003297622 -0.0013366436 -1.4989501e-05 0.00036234654 -23.027183 0 Loop time of 0.239971 on 1 procs for 158 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 = -23.0271820617 -23.0271832314 -23.0271832314 Force two-norm initial, final = 0.0088935 1.59577e-06 Force max component initial, final = 0.0058319 1.38313e-06 Final line search alpha, max atom move = 1 1.38313e-06 Iterations, force evaluations = 158 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20293 | 0.20293 | 0.20293 | 0.0 | 84.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010389 | 0.010389 | 0.010389 | 0.0 | 4.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.01 Modify | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.09 Other | | 0.0264 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445269 -23.020687 -23.020687 31.128424 -0.243032 4.0048248 89.623478 -23.020687 0 445300 -23.020943 -23.020943 0.68194921 2.4703457 -1.6967547 1.2722566 -23.020943 0 445400 -23.020956 -23.020956 -0.12495063 -0.35028998 -0.85677774 0.83221583 -23.020956 0 445500 -23.020957 -23.020957 -0.054183137 -0.021299904 -0.13061938 -0.010630128 -23.020957 0 445600 -23.020957 -23.020957 -0.011251531 0.035356158 -0.037753149 -0.031357602 -23.020957 0 445700 -23.020957 -23.020957 -7.4146081e-05 -0.00010764694 -5.1463882e-05 -6.3327423e-05 -23.020957 0 445762 -23.020957 -23.020957 -1.3853609e-05 0.00023015778 -0.00026609115 -5.6274572e-06 -23.020957 0 Loop time of 0.830973 on 1 procs for 493 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0206867569 -23.0209565253 -23.0209565253 Force two-norm initial, final = 0.0970524 3.76577e-07 Force max component initial, final = 0.0927419 2.75394e-07 Final line search alpha, max atom move = 1 2.75394e-07 Iterations, force evaluations = 493 985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70521 | 0.70521 | 0.70521 | 0.0 | 84.87 Neigh | 0.013684 | 0.013684 | 0.013684 | 0.0 | 1.65 Comm | 0.030868 | 0.030868 | 0.030868 | 0.0 | 3.71 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.12 Other | | 0.08007 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 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 : 445762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445762 -23.009581 -23.009581 53.333036 -8.0822258 10.37853 157.7028 -23.009581 0 445800 -23.010351 -23.010351 -3.6153818 1.1609828 -5.3296209 -6.6775074 -23.010351 0 445900 -23.010382 -23.010382 0.49639354 1.2157199 1.7935276 -1.5200669 -23.010382 0 446000 -23.010385 -23.010385 -0.15852578 -0.033006662 -0.68500132 0.24243064 -23.010385 0 446100 -23.010385 -23.010385 -0.06706326 -0.016659103 -0.57251279 0.38798212 -23.010385 0 446200 -23.010385 -23.010385 -0.0042676732 -0.0039830106 -0.0031349298 -0.0056850792 -23.010385 0 446300 -23.010385 -23.010385 -5.1338073e-07 2.6746947e-06 -6.771378e-05 6.3498943e-05 -23.010385 0 446400 -23.010385 -23.010385 1.0356351e-05 1.0454971e-05 1.6554358e-05 4.0597223e-06 -23.010385 0 446491 -23.010385 -23.010385 -6.4085595e-09 3.6715055e-08 -3.7860978e-08 -1.8079755e-08 -23.010385 0 Loop time of 1.72964 on 1 procs for 729 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0095808158 -23.010385306 -23.010385306 Force two-norm initial, final = 0.171218 3.10622e-10 Force max component initial, final = 0.16322 7.14261e-11 Final line search alpha, max atom move = 0.5 3.57131e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4637 | 1.4637 | 1.4637 | 0.0 | 84.63 Neigh | 0.016253 | 0.016253 | 0.016253 | 0.0 | 0.94 Comm | 0.071574 | 0.071574 | 0.071574 | 0.0 | 4.14 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.06 Other | | 0.1768 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 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 : 446491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446491 -22.996264 -22.996264 67.27397 -12.284039 13.787997 200.31795 -22.996264 0 446500 -22.997198 -22.997198 -42.325697 56.507339 -151.77762 -31.706804 -22.997198 0 446600 -22.997499 -22.997499 -0.098023021 1.167487 2.1588666 -3.6204226 -22.997499 0 446700 -22.997501 -22.997501 0.25878354 0.23583735 0.34508769 0.19542558 -22.997501 0 446800 -22.997501 -22.997501 -0.0019261056 -0.0012234919 0.0010102107 -0.0055650355 -22.997501 0 446900 -22.997501 -22.997501 0.005129787 0.0078102416 0.005734515 0.0018446045 -22.997501 0 447000 -22.997501 -22.997501 0.0020175914 -0.0005555835 0.0012317828 0.005376575 -22.997501 0 447100 -22.997501 -22.997501 -0.00048310103 -0.0010511899 -0.00085722617 0.00045911301 -22.997501 0 447197 -22.997501 -22.997501 -7.3996648e-09 -1.0601726e-05 5.1504244e-06 5.429103e-06 -22.997501 0 Loop time of 1.7546 on 1 procs for 706 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9962642133 -22.9975010694 -22.9975010694 Force two-norm initial, final = 0.217453 1.33767e-07 Force max component initial, final = 0.207393 3.30241e-08 Final line search alpha, max atom move = 0.5 1.65121e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4129 | 1.4129 | 1.4129 | 0.0 | 80.53 Neigh | 0.081014 | 0.081014 | 0.081014 | 0.0 | 4.62 Comm | 0.052797 | 0.052797 | 0.052797 | 0.0 | 3.01 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.06 Other | | 0.2067 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 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 : 447197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447197 -22.982678 -22.982678 71.560485 -15.588651 15.442654 214.82745 -22.982678 0 447200 -22.982883 -22.982883 88.048018 40.008441 15.805498 208.33012 -22.982883 0 447300 -22.984048 -22.984048 2.1580509 3.1247806 2.0138012 1.335571 -22.984048 0 447400 -22.984058 -22.984058 -0.044640439 0.024017534 -0.26176091 0.10382206 -22.984058 0 447500 -22.984059 -22.984059 -0.066237261 0.091249314 -0.0491415 -0.2408196 -22.984059 0 447600 -22.984059 -22.984059 0.036854064 0.0024211955 0.055309385 0.052831612 -22.984059 0 447700 -22.984059 -22.984059 0.00011185348 -0.0013174423 0.0011504603 0.00050254245 -22.984059 0 447800 -22.984059 -22.984059 1.1292383e-07 6.9859651e-08 1.0088911e-07 1.6802273e-07 -22.984059 0 447900 -22.984059 -22.984059 1.1417661e-08 2.0403139e-08 2.150414e-08 -7.6542957e-09 -22.984059 0 448000 -22.984059 -22.984059 8.1065276e-10 1.028615e-09 1.3781321e-10 1.2655301e-09 -22.984059 0 448100 -22.984059 -22.984059 2.4353832e-09 1.13648e-09 3.482372e-09 2.6872977e-09 -22.984059 0 448123 -22.984059 -22.984059 1.0189126e-10 8.2131507e-10 1.0864704e-10 -6.2428833e-10 -22.984059 0 Loop time of 2.69641 on 1 procs for 926 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 = -22.9826779578 -22.984058566 -22.984058566 Force two-norm initial, final = 0.233274 1.12863e-12 Force max component initial, final = 0.222507 8.51161e-13 Final line search alpha, max atom move = 1 8.51161e-13 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.251 | 2.251 | 2.251 | 0.0 | 83.48 Neigh | 0.071108 | 0.071108 | 0.071108 | 0.0 | 2.64 Comm | 0.12069 | 0.12069 | 0.12069 | 0.0 | 4.48 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.01 Modify | 0.0013587 | 0.0013587 | 0.0013587 | 0.0 | 0.05 Other | | 0.2519 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59702 ave 59702 max 59702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59702 Ave neighs/atom = 514.672 Neighbor list builds = 33 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 : 448123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448123 -22.977349 -22.977349 32.793754 7.570345 -8.1137978 98.924713 -22.977349 0 448200 -22.97765 -22.97765 -3.1608688 -5.2508048 2.0832612 -6.3150628 -22.97765 0 448300 -22.977657 -22.977657 0.032340604 -0.3594182 0.80204618 -0.34560617 -22.977657 0 448400 -22.977657 -22.977657 0.071863581 -0.10745227 0.24808292 0.074960097 -22.977657 0 448500 -22.977657 -22.977657 0.012805799 0.029418085 -0.0064948893 0.015494203 -22.977657 0 448600 -22.977657 -22.977657 -2.9380307e-05 -2.1512213e-05 -2.1134574e-05 -4.5494136e-05 -22.977657 0 448700 -22.977657 -22.977657 -1.7244869e-08 -8.0547876e-08 -1.2891726e-07 1.5773052e-07 -22.977657 0 448772 -22.977657 -22.977657 2.1025155e-09 -1.7850782e-08 -2.2811978e-08 4.6970306e-08 -22.977657 0 Loop time of 1.80399 on 1 procs for 649 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 = -22.9773490746 -22.9776570815 -22.9776570815 Force two-norm initial, final = 0.107479 5.851e-11 Force max component initial, final = 0.102507 4.867e-11 Final line search alpha, max atom move = 1 4.867e-11 Iterations, force evaluations = 649 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4667 | 1.4667 | 1.4667 | 0.0 | 81.30 Neigh | 0.070954 | 0.070954 | 0.070954 | 0.0 | 3.93 Comm | 0.052357 | 0.052357 | 0.052357 | 0.0 | 2.90 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.05 Other | | 0.2129 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59694 ave 59694 max 59694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59694 Ave neighs/atom = 514.603 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 : 448772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448772 -22.963289 -22.963289 69.989113 -16.559577 11.724187 214.80273 -22.963289 0 448800 -22.964548 -22.964548 -5.6675966 2.2825346 -5.7856039 -13.49972 -22.964548 0 448900 -22.964639 -22.964639 -0.83032867 -1.1542173 -0.24487899 -1.0918898 -22.964639 0 449000 -22.964641 -22.964641 -0.28480803 -0.28220588 -0.22480447 -0.34741373 -22.964641 0 449100 -22.964641 -22.964641 -0.24356132 -0.21572121 -0.6735112 0.15854846 -22.964641 0 449200 -22.964641 -22.964641 0.0013656704 0.026422763 0.025734484 -0.048060236 -22.964641 0 449300 -22.964641 -22.964641 -3.6778655e-05 -0.00021479046 0.00025633542 -0.00015188093 -22.964641 0 449400 -22.964641 -22.964641 -3.2391459e-07 1.6383772e-05 -1.1816954e-05 -5.5385618e-06 -22.964641 0 449500 -22.964641 -22.964641 1.6141291e-07 1.2928746e-12 1.6140241e-07 3.2283503e-07 -22.964641 0 449600 -22.964641 -22.964641 3.8362734e-09 -5.3910187e-08 -1.3108065e-07 1.9649966e-07 -22.964641 0 449606 -22.964641 -22.964641 -2.348728e-10 -7.1895306e-09 1.2016704e-09 5.2832418e-09 -22.964641 0 Loop time of 1.43005 on 1 procs for 834 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 = -22.9632892291 -22.9646413694 -22.9646413694 Force two-norm initial, final = 0.232908 2.1306e-11 Force max component initial, final = 0.222629 7.45563e-12 Final line search alpha, max atom move = 1 7.45563e-12 Iterations, force evaluations = 834 1667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1794 | 1.1794 | 1.1794 | 0.0 | 82.47 Neigh | 0.047667 | 0.047667 | 0.047667 | 0.0 | 3.33 Comm | 0.047692 | 0.047692 | 0.047692 | 0.0 | 3.33 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.02 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.07 Other | | 0.154 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59694 ave 59694 max 59694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59694 Ave neighs/atom = 514.603 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 : 449606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449606 -22.95205 -22.95205 62.418337 -16.479722 11.383825 192.35091 -22.95205 0 449700 -22.953131 -22.953131 1.7413731 4.6570209 -2.570102 3.1372005 -22.953131 0 449800 -22.953134 -22.953134 -0.12352098 -0.038908487 -0.47919044 0.14753599 -22.953134 0 449900 -22.953134 -22.953134 -0.0048417823 0.0024846022 -0.29916482 0.28215487 -22.953134 0 450000 -22.953134 -22.953134 -0.02916365 0.1785623 -0.012585358 -0.25346789 -22.953134 0 450100 -22.953134 -22.953134 -0.0053284064 -0.099385657 -0.007210323 0.090610761 -22.953134 0 450200 -22.953134 -22.953134 -0.00098474793 0.00086505306 0.013904338 -0.017723635 -22.953134 0 450300 -22.953134 -22.953134 0.0001470458 -0.0012581301 -0.00011653165 0.0018157992 -22.953134 0 450400 -22.953134 -22.953134 -4.692765e-06 -0.00013348072 -6.1056245e-05 0.00018045867 -22.953134 0 450500 -22.953134 -22.953134 1.3648772e-05 3.1545135e-05 -1.90389e-05 2.844008e-05 -22.953134 0 450600 -22.953134 -22.953134 2.4410098e-06 2.9077111e-06 2.3544202e-06 2.0608981e-06 -22.953134 0 450700 -22.953134 -22.953134 -1.1948383e-08 -5.3474523e-09 -1.6324804e-08 -1.4172892e-08 -22.953134 0 450800 -22.953134 -22.953134 -5.3910479e-09 -1.1293523e-08 -5.9636216e-10 -4.2832581e-09 -22.953134 0 450900 -22.953134 -22.953134 -3.9994284e-09 -1.3319219e-09 -1.184596e-09 -9.4817675e-09 -22.953134 0 450950 -22.953134 -22.953134 -7.4710883e-09 -9.7274688e-09 -1.1180432e-08 -1.5053639e-09 -22.953134 0 Loop time of 3.02866 on 1 procs for 1344 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 = -22.9520497231 -22.9531339996 -22.9531339996 Force two-norm initial, final = 0.20868 2.14645e-11 Force max component initial, final = 0.199451 1.15975e-11 Final line search alpha, max atom move = 1 1.15975e-11 Iterations, force evaluations = 1344 2685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5076 | 2.5076 | 2.5076 | 0.0 | 82.80 Neigh | 0.033721 | 0.033721 | 0.033721 | 0.0 | 1.11 Comm | 0.13058 | 0.13058 | 0.13058 | 0.0 | 4.31 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.01 Modify | 0.0021019 | 0.0021019 | 0.0021019 | 0.0 | 0.07 Other | | 0.3543 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59638 ave 59638 max 59638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59638 Ave neighs/atom = 514.121 Neighbor list builds = 29 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450950 -22.942574 -22.942574 53.843324 -14.907647 9.7531177 166.6845 -22.942574 0 451000 -22.943347 -22.943347 9.6968805 3.1003109 5.9235637 20.066767 -22.943347 0 451100 -22.943375 -22.943375 -0.21234204 -0.47887419 -0.87810932 0.71995739 -22.943375 0 451200 -22.943376 -22.943376 0.20814433 0.19576683 0.19566417 0.23300198 -22.943376 0 451300 -22.943376 -22.943376 -0.2198462 -0.24104269 -0.06050868 -0.35798724 -22.943376 0 451400 -22.943376 -22.943376 -0.0039714939 0.0027182417 -0.033829026 0.019196302 -22.943376 0 451500 -22.943376 -22.943376 -0.00021311919 -0.00029116007 -0.00016597782 -0.00018221967 -22.943376 0 451600 -22.943376 -22.943376 -1.1239083e-05 -6.7534473e-05 0.00018889004 -0.00015507282 -22.943376 0 451700 -22.943376 -22.943376 1.3581787e-08 5.6247272e-07 -2.356307e-07 -2.8609666e-07 -22.943376 0 451743 -22.943376 -22.943376 -2.3901707e-08 -7.266145e-09 -1.3998188e-09 -6.3039156e-08 -22.943376 0 Loop time of 1.55812 on 1 procs for 793 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9425735964 -22.9433763745 -22.9433763745 Force two-norm initial, final = 0.180666 1.64505e-10 Force max component initial, final = 0.172911 6.53931e-11 Final line search alpha, max atom move = 0.5 3.26966e-11 Iterations, force evaluations = 793 1585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3296 | 1.3296 | 1.3296 | 0.0 | 85.33 Neigh | 0.021645 | 0.021645 | 0.021645 | 0.0 | 1.39 Comm | 0.050896 | 0.050896 | 0.050896 | 0.0 | 3.27 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.02 Modify | 0.0012083 | 0.0012083 | 0.0012083 | 0.0 | 0.08 Other | | 0.1545 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59596 ave 59596 max 59596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59596 Ave neighs/atom = 513.759 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 : 451743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451743 -22.934892 -22.934892 43.285581 -13.057409 7.6687937 135.24536 -22.934892 0 451800 -22.935412 -22.935412 1.051473 1.6253629 -0.53924644 2.0683025 -22.935412 0 451900 -22.935431 -22.935431 -0.0072434597 0.081287646 -0.054223373 -0.048794652 -22.935431 0 452000 -22.935431 -22.935431 0.0043618633 -0.015988368 0.0075973826 0.021476575 -22.935431 0 452100 -22.935431 -22.935431 0.0051020069 0.0063212562 0.0055321941 0.0034525705 -22.935431 0 452200 -22.935431 -22.935431 -0.00040592623 -0.00049448487 -0.0001826043 -0.00054068953 -22.935431 0 452231 -22.935431 -22.935431 -2.0319634e-05 5.8659442e-05 0.0010386577 -0.0011582761 -22.935431 0 Loop time of 1.06559 on 1 procs for 488 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 = -22.9348915531 -22.935430751 -22.935430751 Force two-norm initial, final = 0.146695 1.62508e-06 Force max component initial, final = 0.14035 1.20198e-06 Final line search alpha, max atom move = 1 1.20198e-06 Iterations, force evaluations = 488 975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88707 | 0.88707 | 0.88707 | 0.0 | 83.25 Neigh | 0.022071 | 0.022071 | 0.022071 | 0.0 | 2.07 Comm | 0.048724 | 0.048724 | 0.048724 | 0.0 | 4.57 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.07 Other | | 0.1069 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59608 ave 59608 max 59608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59608 Ave neighs/atom = 513.862 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 : 452231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452231 -22.928971 -22.928971 33.253356 -10.428218 5.7350689 104.45322 -22.928971 0 452300 -22.92929 -22.92929 -0.6719361 -2.5419938 0.037848288 0.48833722 -22.92929 0 452400 -22.929296 -22.929296 -0.12463091 -0.32942828 0.12576953 -0.17023398 -22.929296 0 452500 -22.929296 -22.929296 -0.078752356 0.13235477 -0.018921759 -0.34969008 -22.929296 0 452600 -22.929296 -22.929296 0.0053972753 -0.0040289958 0.00172347 0.018497352 -22.929296 0 452610 -22.929296 -22.929296 0.0092144267 0.023904183 0.0051602237 -0.0014211262 -22.929296 0 Loop time of 0.648592 on 1 procs for 379 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 = -22.9289708996 -22.929296247 -22.929296247 Force two-norm initial, final = 0.113289 2.70323e-05 Force max component initial, final = 0.108429 2.48207e-05 Final line search alpha, max atom move = 1 2.48207e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53258 | 0.53258 | 0.53258 | 0.0 | 82.11 Neigh | 0.018501 | 0.018501 | 0.018501 | 0.0 | 2.85 Comm | 0.024963 | 0.024963 | 0.024963 | 0.0 | 3.85 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.09 Other | | 0.07188 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59608 ave 59608 max 59608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59608 Ave neighs/atom = 513.862 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 : 452610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452610 -22.924783 -22.924783 22.889882 -8.9237311 4.014736 73.578642 -22.924783 0 452700 -22.924946 -22.924946 0.21798732 -0.74773196 -0.34880323 1.7504971 -22.924946 0 452800 -22.924947 -22.924947 0.014265892 0.029379377 0.027427556 -0.014009255 -22.924947 0 452900 -22.924947 -22.924947 -0.0020911666 -0.0049170207 -0.0015682747 0.00021179563 -22.924947 0 452957 -22.924947 -22.924947 -0.0045117309 -0.0030926186 -0.0050992936 -0.0053432804 -22.924947 0 Loop time of 0.840968 on 1 procs for 347 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 = -22.9247826568 -22.9249468736 -22.9249468736 Force two-norm initial, final = 0.0799735 8.51235e-06 Force max component initial, final = 0.076398 5.548e-06 Final line search alpha, max atom move = 1 5.548e-06 Iterations, force evaluations = 347 693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70751 | 0.70751 | 0.70751 | 0.0 | 84.13 Neigh | 0.015314 | 0.015314 | 0.015314 | 0.0 | 1.82 Comm | 0.027174 | 0.027174 | 0.027174 | 0.0 | 3.23 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.06 Other | | 0.09041 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59504 ave 59504 max 59504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59504 Ave neighs/atom = 512.966 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452957 -22.922288 -22.922288 14.77694 -3.4341397 2.8346027 44.930358 -22.922288 0 453000 -22.922346 -22.922346 -1.3226085 -1.2203788 -0.39640563 -2.351041 -22.922346 0 453100 -22.922349 -22.922349 -0.18453672 -0.17308966 -0.22552529 -0.15499521 -22.922349 0 453200 -22.922349 -22.922349 -0.0007769788 -0.0025921664 -0.0014106134 0.0016718434 -22.922349 0 453300 -22.922349 -22.922349 9.9551213e-05 -0.0002013178 0.00013494658 0.00036502485 -22.922349 0 453395 -22.922349 -22.922349 -1.6018982e-05 -2.8385886e-05 -2.3170884e-05 3.4998221e-06 -22.922349 0 Loop time of 0.877789 on 1 procs for 438 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 = -22.9222882145 -22.9223485463 -22.9223485463 Force two-norm initial, final = 0.0485789 4.04627e-08 Force max component initial, final = 0.0466601 2.94821e-08 Final line search alpha, max atom move = 1 2.94821e-08 Iterations, force evaluations = 438 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73998 | 0.73998 | 0.73998 | 0.0 | 84.30 Neigh | 0.01152 | 0.01152 | 0.01152 | 0.0 | 1.31 Comm | 0.030459 | 0.030459 | 0.030459 | 0.0 | 3.47 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.08 Other | | 0.09506 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59496 ave 59496 max 59496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59496 Ave neighs/atom = 512.897 Neighbor list builds = 9 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453395 -22.921468 -22.921468 4.8143031 -1.1072767 0.84685351 14.703332 -22.921468 0 453400 -22.921473 -22.921473 -5.8537243 -3.6326123 -2.2514209 -11.67714 -22.921473 0 453500 -22.921475 -22.921475 0.084379208 0.063743348 0.14917312 0.040221156 -22.921475 0 453600 -22.921475 -22.921475 0.00044529047 0.00035451335 0.00062816623 0.00035319181 -22.921475 0 453700 -22.921475 -22.921475 9.5306168e-06 1.5769809e-06 -9.7159645e-06 3.6730834e-05 -22.921475 0 453750 -22.921475 -22.921475 -8.8940811e-09 3.0159724e-07 -2.0725385e-07 -1.2102563e-07 -22.921475 0 Loop time of 0.615643 on 1 procs for 355 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.921468254 -22.9214750213 -22.9214750213 Force two-norm initial, final = 0.0159138 3.52368e-09 Force max component initial, final = 0.0152711 6.6546e-10 Final line search alpha, max atom move = 0.5 3.3273e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51875 | 0.51875 | 0.51875 | 0.0 | 84.26 Neigh | 0.0047922 | 0.0047922 | 0.0047922 | 0.0 | 0.78 Comm | 0.022561 | 0.022561 | 0.022561 | 0.0 | 3.66 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.08 Other | | 0.06892 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59464 ave 59464 max 59464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59464 Ave neighs/atom = 512.621 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 : 453750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453750 -22.922316 -22.922316 -4.3594259 1.5804026 -0.55429381 -14.104387 -22.922316 0 453800 -22.922322 -22.922322 0.33927246 0.1907685 0.21753632 0.60951256 -22.922322 0 453900 -22.922323 -22.922323 -0.06282863 -0.082243146 -0.017290207 -0.088952537 -22.922323 0 454000 -22.922323 -22.922323 0.032515328 0.028705988 0.001512739 0.067327257 -22.922323 0 454100 -22.922323 -22.922323 -0.013763875 0.0036197636 -0.0093597497 -0.035551639 -22.922323 0 454147 -22.922323 -22.922323 6.0125544e-06 -0.0001879564 -5.2072399e-05 0.00025806647 -22.922323 0 Loop time of 1.01494 on 1 procs for 397 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9223164684 -22.9223225178 -22.9223225178 Force two-norm initial, final = 0.0152694 2.46265e-06 Force max component initial, final = 0.0146496 5.52669e-07 Final line search alpha, max atom move = 0.5 2.76335e-07 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86509 | 0.86509 | 0.86509 | 0.0 | 85.24 Neigh | 0.0026269 | 0.0026269 | 0.0026269 | 0.0 | 0.26 Comm | 0.029197 | 0.029197 | 0.029197 | 0.0 | 2.88 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.06 Other | | 0.1173 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59496 ave 59496 max 59496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59496 Ave neighs/atom = 512.897 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454147 -22.924838 -22.924838 -13.128605 4.328627 -2.2819869 -41.432454 -22.924838 0 454200 -22.924891 -22.924891 -0.21410357 -0.85987828 -1.2246699 1.4422375 -22.924891 0 454300 -22.924893 -22.924893 0.029120494 0.051096307 -0.062034281 0.098299457 -22.924893 0 454400 -22.924894 -22.924894 0.09683792 0.1205881 0.041117129 0.12880853 -22.924894 0 454500 -22.924894 -22.924894 0.0065765946 -0.058381465 0.13564569 -0.057534441 -22.924894 0 454586 -22.924894 -22.924894 -0.00011322038 -0.00042888085 7.8900249e-05 1.0319457e-05 -22.924894 0 Loop time of 1.2585 on 1 procs for 439 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 = -22.9248380611 -22.9248935529 -22.9248935529 Force two-norm initial, final = 0.0449349 6.88638e-07 Force max component initial, final = 0.0430324 4.45392e-07 Final line search alpha, max atom move = 1 4.45392e-07 Iterations, force evaluations = 439 877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0132 | 1.0132 | 1.0132 | 0.0 | 80.51 Neigh | 0.019781 | 0.019781 | 0.019781 | 0.0 | 1.57 Comm | 0.068432 | 0.068432 | 0.068432 | 0.0 | 5.44 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.05 Other | | 0.1563 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59552 ave 59552 max 59552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59552 Ave neighs/atom = 513.379 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 : 454586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454586 -22.929051 -22.929051 -21.524573 7.4927541 -3.7645676 -68.301907 -22.929051 0 454600 -22.929175 -22.929175 -10.75771 -3.6191324 -25.359145 -3.2948527 -22.929175 0 454700 -22.929203 -22.929203 0.099118801 -0.70851582 0.043894628 0.9619776 -22.929203 0 454800 -22.929204 -22.929204 -0.52801398 -0.27371425 -0.93747983 -0.37284787 -22.929204 0 454900 -22.929204 -22.929204 -0.17124809 -0.13864917 -0.38766352 0.012568423 -22.929204 0 455000 -22.929205 -22.929205 -0.0014612296 -0.039603869 0.0657653 -0.03054512 -22.929205 0 455100 -22.929205 -22.929205 4.861154e-05 -0.0037288153 0.0067394328 -0.0028647829 -22.929205 0 455200 -22.929205 -22.929205 -2.6264957e-05 -8.4068613e-05 0.0012354566 -0.0012301828 -22.929205 0 455300 -22.929205 -22.929205 -0.00011523391 -5.8095763e-05 -0.00019155798 -9.6047988e-05 -22.929205 0 455400 -22.929205 -22.929205 -3.5966825e-05 -8.0779477e-05 3.1039977e-05 -5.8160974e-05 -22.929205 0 455500 -22.929205 -22.929205 0.00010913907 0.00011182069 0.00021838919 -2.7926718e-06 -22.929205 0 455600 -22.929205 -22.929205 3.1903789e-06 3.1186821e-06 -4.1868786e-06 1.0639333e-05 -22.929205 0 455643 -22.929205 -22.929205 -1.0028951e-08 1.3168343e-07 1.6131954e-08 -1.7790223e-07 -22.929205 0 Loop time of 2.22505 on 1 procs for 1057 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9290506188 -22.9292045986 -22.9292045986 Force two-norm initial, final = 0.0741233 2.95598e-09 Force max component initial, final = 0.0709321 7.60285e-10 Final line search alpha, max atom move = 0.5 3.80142e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8689 | 1.8689 | 1.8689 | 0.0 | 83.99 Neigh | 0.011425 | 0.011425 | 0.011425 | 0.0 | 0.51 Comm | 0.080677 | 0.080677 | 0.080677 | 0.0 | 3.63 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.01 Modify | 0.0015395 | 0.0015395 | 0.0015395 | 0.0 | 0.07 Other | | 0.2622 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59648 ave 59648 max 59648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59648 Ave neighs/atom = 514.207 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 : 455643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455643 -22.934992 -22.934992 -30.110939 9.1684302 -5.0812598 -94.419986 -22.934992 0 455700 -22.935282 -22.935282 1.4756543 0.79339864 2.6140025 1.0195617 -22.935282 0 455800 -22.935291 -22.935291 0.59119876 0.84136063 0.53998918 0.39224648 -22.935291 0 455900 -22.935292 -22.935292 0.82628157 0.82251057 0.77519959 0.88113456 -22.935292 0 456000 -22.935292 -22.935292 0.17574852 0.70952629 -0.17277291 -0.0095078058 -22.935292 0 456100 -22.935293 -22.935293 -0.012951296 -0.0050723151 0.027409102 -0.061190676 -22.935293 0 456200 -22.935293 -22.935293 0.0053704566 0.0048988891 -0.0034908855 0.014703366 -22.935293 0 456300 -22.935293 -22.935293 -0.00051837638 -0.00058951806 -0.0005955032 -0.00037010788 -22.935293 0 456400 -22.935293 -22.935293 -1.3890688e-05 -2.487215e-05 -2.0919536e-06 -1.4707959e-05 -22.935293 0 456500 -22.935293 -22.935293 -6.8429887e-09 -1.1448882e-07 1.6178094e-07 -6.7821091e-08 -22.935293 0 456600 -22.935293 -22.935293 -4.5282963e-08 -4.6457295e-07 -1.6102361e-07 4.8974767e-07 -22.935293 0 456633 -22.935293 -22.935293 1.0905398e-08 -1.0104294e-08 -2.1293995e-09 4.4949887e-08 -22.935293 0 Loop time of 2.10963 on 1 procs for 990 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 = -22.9349921564 -22.9352926228 -22.9352926228 Force two-norm initial, final = 0.102355 5.15178e-11 Force max component initial, final = 0.0980389 4.66728e-11 Final line search alpha, max atom move = 1 4.66728e-11 Iterations, force evaluations = 990 1979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7897 | 1.7897 | 1.7897 | 0.0 | 84.84 Neigh | 0.052945 | 0.052945 | 0.052945 | 0.0 | 2.51 Comm | 0.064846 | 0.064846 | 0.064846 | 0.0 | 3.07 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.02 Modify | 0.0014675 | 0.0014675 | 0.0014675 | 0.0 | 0.07 Other | | 0.2003 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 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 : 456633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456633 -22.942701 -22.942701 -38.839814 10.987757 -7.2819054 -120.22529 -22.942701 0 456700 -22.943185 -22.943185 -4.777123 -3.8221846 -9.036623 -1.4725615 -22.943185 0 456800 -22.943194 -22.943194 -0.025278679 0.022485226 0.014662849 -0.11298411 -22.943194 0 456900 -22.943194 -22.943194 0.003913329 0.034966453 -0.0099374318 -0.013289035 -22.943194 0 457000 -22.943194 -22.943194 -5.2729941e-05 -0.00017631305 2.4149614e-06 1.5708269e-05 -22.943194 0 457100 -22.943194 -22.943194 2.6148132e-05 6.1710105e-05 1.8341824e-06 1.4900109e-05 -22.943194 0 457200 -22.943194 -22.943194 -1.1830061e-06 -2.0755598e-06 -6.1898953e-07 -8.5446887e-07 -22.943194 0 457284 -22.943194 -22.943194 -5.2436325e-08 1.5951529e-07 -1.7332913e-07 -1.4349514e-07 -22.943194 0 Loop time of 1.5526 on 1 procs for 651 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 = -22.9427008706 -22.9431944827 -22.9431944827 Force two-norm initial, final = 0.130282 2.87956e-10 Force max component initial, final = 0.124803 1.79879e-10 Final line search alpha, max atom move = 1 1.79879e-10 Iterations, force evaluations = 651 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2936 | 1.2936 | 1.2936 | 0.0 | 83.32 Neigh | 0.045013 | 0.045013 | 0.045013 | 0.0 | 2.90 Comm | 0.044382 | 0.044382 | 0.044382 | 0.0 | 2.86 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.07 Other | | 0.1684 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 457284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457284 -22.952191 -22.952191 -46.483017 11.888288 -8.2477936 -143.08955 -22.952191 0 457300 -22.952798 -22.952798 -2.7927589 -2.1156136 0.87740228 -7.1400654 -22.952798 0 457400 -22.952909 -22.952909 0.03951013 -5.5364456 2.4534237 3.2015523 -22.952909 0 457500 -22.952913 -22.952913 0.082701719 0.36544428 -0.2606725 0.14333338 -22.952913 0 457600 -22.952913 -22.952913 0.038111148 0.13538842 0.078970287 -0.10002527 -22.952913 0 457700 -22.952913 -22.952913 0.0001857944 0.049846018 0.034545349 -0.083833984 -22.952913 0 457800 -22.952913 -22.952913 0.00013943522 0.00020424976 0.00010114476 0.00011291113 -22.952913 0 457900 -22.952913 -22.952913 2.2370268e-06 3.3905899e-06 9.5745153e-07 2.363039e-06 -22.952913 0 458000 -22.952913 -22.952913 -3.4144702e-08 -1.1995544e-07 -1.9810522e-08 3.7331858e-08 -22.952913 0 458073 -22.952913 -22.952913 8.3770816e-10 -6.3697979e-10 1.2133646e-09 1.9367396e-09 -22.952913 0 Loop time of 1.99289 on 1 procs for 789 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 = -22.9521910409 -22.9529133866 -22.9529133866 Force two-norm initial, final = 0.155022 3.1507e-12 Force max component initial, final = 0.148491 2.00988e-12 Final line search alpha, max atom move = 1 2.00988e-12 Iterations, force evaluations = 789 1577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6058 | 1.6058 | 1.6058 | 0.0 | 80.58 Neigh | 0.043937 | 0.043937 | 0.043937 | 0.0 | 2.20 Comm | 0.09658 | 0.09658 | 0.09658 | 0.0 | 4.85 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.01 Modify | 0.0012465 | 0.0012465 | 0.0012465 | 0.0 | 0.06 Other | | 0.2451 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 458073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458073 -22.96341 -22.96341 -53.43991 12.887976 -9.5712921 -163.63642 -22.96341 0 458100 -22.964277 -22.964277 14.120024 16.588901 21.172021 4.5991505 -22.964277 0 458200 -22.964372 -22.964372 0.089104264 0.01020722 -1.6597054 1.9168109 -22.964372 0 458300 -22.964373 -22.964373 -0.028862304 -0.019256999 -0.02054766 -0.046782253 -22.964373 0 458400 -22.964373 -22.964373 -0.00026863002 -0.00023400234 -0.00075942688 0.00018753917 -22.964373 0 458500 -22.964373 -22.964373 -0.0014144199 -0.0035439292 0.0010609129 -0.0017602433 -22.964373 0 458570 -22.964373 -22.964373 -4.0142007e-05 3.0426541e-05 -9.9627903e-05 -5.122466e-05 -22.964373 0 Loop time of 1.34474 on 1 procs for 497 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 = -22.9634100975 -22.9643733582 -22.9643733582 Force two-norm initial, final = 0.177308 1.2202e-07 Force max component initial, final = 0.16975 1.03312e-07 Final line search alpha, max atom move = 1 1.03312e-07 Iterations, force evaluations = 497 993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0206 | 1.0206 | 1.0206 | 0.0 | 75.90 Neigh | 0.14199 | 0.14199 | 0.14199 | 0.0 | 10.56 Comm | 0.052815 | 0.052815 | 0.052815 | 0.0 | 3.93 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.07 Other | | 0.1283 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 458570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458570 -22.976139 -22.976139 -60.10547 11.905278 -10.552284 -181.6694 -22.976139 0 458600 -22.977236 -22.977236 -1.6958482 5.7997932 -4.4249922 -6.4623456 -22.977236 0 458700 -22.977333 -22.977333 0.02229402 0.058899716 -0.0014593432 0.0094416873 -22.977333 0 458800 -22.977334 -22.977334 0.034585918 0.33930042 0.014631081 -0.25017375 -22.977334 0 458900 -22.977334 -22.977334 -0.00012123728 -5.8149623e-05 1.5826061e-05 -0.00032138828 -22.977334 0 459000 -22.977334 -22.977334 6.619038e-05 6.040275e-05 6.7611879e-05 7.055651e-05 -22.977334 0 459100 -22.977334 -22.977334 5.2903239e-07 7.2974126e-07 3.1057627e-07 5.4677964e-07 -22.977334 0 459164 -22.977334 -22.977334 -3.2498227e-09 -3.7973395e-09 -2.1524682e-09 -3.7996603e-09 -22.977334 0 Loop time of 1.57102 on 1 procs for 594 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 = -22.9761390899 -22.9773337436 -22.9773337436 Force two-norm initial, final = 0.1966 7.22508e-12 Force max component initial, final = 0.188378 3.94011e-12 Final line search alpha, max atom move = 1 3.94011e-12 Iterations, force evaluations = 594 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3047 | 1.3047 | 1.3047 | 0.0 | 83.05 Neigh | 0.036737 | 0.036737 | 0.036737 | 0.0 | 2.34 Comm | 0.060131 | 0.060131 | 0.060131 | 0.0 | 3.83 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.0024972 | 0.0024972 | 0.0024972 | 0.0 | 0.16 Other | | 0.1668 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 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 : 459164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459164 -22.989931 -22.989931 -61.525387 11.49786 -9.5913798 -186.48264 -22.989931 0 459200 -22.991164 -22.991164 -10.464124 10.555406 -5.6245242 -36.323254 -22.991164 0 459300 -22.991251 -22.991251 -2.6367547 -3.5246906 -3.0772302 -1.3083433 -22.991251 0 459400 -22.991252 -22.991252 -0.68280357 -0.98745496 -0.65052471 -0.41043105 -22.991252 0 459500 -22.991252 -22.991252 0.021714633 -0.31888206 0.028370344 0.35565561 -22.991252 0 459600 -22.991252 -22.991252 0.060188911 0.082572725 0.067187673 0.030806335 -22.991252 0 459700 -22.991252 -22.991252 -0.00090367034 -0.00096526689 -0.0011644707 -0.00058127346 -22.991252 0 459800 -22.991252 -22.991252 6.6438223e-06 7.9266576e-06 6.9612229e-06 5.0435865e-06 -22.991252 0 459837 -22.991252 -22.991252 -2.6257993e-06 -3.8378555e-06 1.8601199e-06 -5.8996624e-06 -22.991252 0 Loop time of 1.6553 on 1 procs for 673 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 = -22.9899310331 -22.9912520619 -22.9912520619 Force two-norm initial, final = 0.202067 1.14865e-08 Force max component initial, final = 0.193279 6.11501e-09 Final line search alpha, max atom move = 1 6.11501e-09 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3993 | 1.3993 | 1.3993 | 0.0 | 84.54 Neigh | 0.029867 | 0.029867 | 0.029867 | 0.0 | 1.80 Comm | 0.056021 | 0.056021 | 0.056021 | 0.0 | 3.38 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.06 Other | | 0.1689 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 459837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459837 -23.003857 -23.003857 -61.34415 7.7111345 -8.2850862 -183.4585 -23.003857 0 459900 -23.005109 -23.005109 4.1183976 12.910397 -0.20029557 -0.35490875 -23.005109 0 460000 -23.00514 -23.00514 -1.2370075 -1.8239371 -1.5226505 -0.36443494 -23.00514 0 460100 -23.005141 -23.005141 0.14741498 0.13847728 0.19831746 0.10545019 -23.005141 0 460200 -23.005141 -23.005141 -0.0048882752 -0.0023655873 -0.0080376282 -0.00426161 -23.005141 0 460300 -23.005141 -23.005141 0.00014641014 0.00014596556 0.00012976179 0.00016350308 -23.005141 0 460400 -23.005141 -23.005141 -5.4615997e-06 -5.2566634e-06 -5.7803336e-06 -5.3478021e-06 -23.005141 0 460500 -23.005141 -23.005141 7.7318039e-07 5.3775399e-08 1.3861116e-06 8.7965416e-07 -23.005141 0 460600 -23.005141 -23.005141 -7.5312361e-08 -8.2635782e-08 -9.3659824e-08 -4.9641475e-08 -23.005141 0 460700 -23.005141 -23.005141 3.6643947e-08 3.5441051e-08 4.0136576e-08 3.4354215e-08 -23.005141 0 460800 -23.005141 -23.005141 -7.7384826e-09 1.0952816e-08 4.112839e-09 -3.8281103e-08 -23.005141 0 460900 -23.005141 -23.005141 4.7153519e-08 6.1753534e-08 3.3049515e-08 4.6657507e-08 -23.005141 0 461000 -23.005141 -23.005141 -1.9465464e-09 1.2867912e-10 -3.1835172e-09 -2.784801e-09 -23.005141 0 461025 -23.005141 -23.005141 4.4038849e-11 -1.1577413e-10 1.6088961e-10 8.7001073e-11 -23.005141 0 Loop time of 3.38879 on 1 procs for 1188 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 = -23.0038574911 -23.0051406427 -23.0051406427 Force two-norm initial, final = 0.198566 4.28293e-13 Force max component initial, final = 0.190056 1.6661e-13 Final line search alpha, max atom move = 1 1.6661e-13 Iterations, force evaluations = 1188 2373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.757 | 2.757 | 2.757 | 0.0 | 81.36 Neigh | 0.10906 | 0.10906 | 0.10906 | 0.0 | 3.22 Comm | 0.12967 | 0.12967 | 0.12967 | 0.0 | 3.83 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.01 Modify | 0.017419 | 0.017419 | 0.017419 | 0.0 | 0.51 Other | | 0.3752 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 461025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461025 -23.016429 -23.016429 -54.503035 2.9963 -5.4979 -161.0075 -23.016429 0 461100 -23.017405 -23.017405 2.2386697 1.168595 5.4510475 0.096366715 -23.017405 0 461200 -23.01742 -23.01742 -0.91043829 -0.33148272 -1.9217644 -0.47806779 -23.01742 0 461300 -23.01742 -23.01742 -0.038891532 -0.13295792 -0.16375012 0.18003345 -23.01742 0 461400 -23.017421 -23.017421 0.045817159 -0.053349283 0.07602415 0.11477661 -23.017421 0 461500 -23.017421 -23.017421 0.012539762 0.0012459154 0.030463038 0.0059103342 -23.017421 0 461600 -23.017421 -23.017421 0.0039359918 0.005731807 -0.0076471395 0.013723308 -23.017421 0 461700 -23.017421 -23.017421 -0.0040654769 -0.0012021123 -0.0057787847 -0.0052155338 -23.017421 0 461793 -23.017421 -23.017421 -0.0032220744 -0.0067004515 -0.00077722692 -0.0021885448 -23.017421 0 Loop time of 1.88602 on 1 procs for 768 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 = -23.0164291575 -23.0174206133 -23.0174206133 Force two-norm initial, final = 0.174164 7.35175e-06 Force max component initial, final = 0.166722 6.93476e-06 Final line search alpha, max atom move = 1 6.93476e-06 Iterations, force evaluations = 768 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5235 | 1.5235 | 1.5235 | 0.0 | 80.78 Neigh | 0.095644 | 0.095644 | 0.095644 | 0.0 | 5.07 Comm | 0.057823 | 0.057823 | 0.057823 | 0.0 | 3.07 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0012655 | 0.0012655 | 0.0012655 | 0.0 | 0.07 Other | | 0.2076 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 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 : 461793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461793 -23.025589 -23.025589 -38.937511 -2.0784655 -0.9487814 -113.78529 -23.025589 0 461800 -23.025923 -23.025923 2.4041629 1.2526331 -2.3084758 8.2683313 -23.025923 0 461900 -23.026075 -23.026075 5.4919338 11.496551 0.89067862 4.088572 -23.026075 0 462000 -23.026079 -23.026079 -0.0056360837 0.045871442 0.065218332 -0.12799802 -23.026079 0 462100 -23.026079 -23.026079 -0.007416709 -0.13397774 -0.019530954 0.13125856 -23.026079 0 462200 -23.026079 -23.026079 -0.0017322348 -0.00093845465 -0.00086287519 -0.0033953747 -23.026079 0 462300 -23.026079 -23.026079 7.8867092e-06 6.6447274e-05 0.00025089289 -0.00029368004 -23.026079 0 462400 -23.026079 -23.026079 4.1181664e-06 5.7429315e-06 3.5778623e-06 3.0337055e-06 -23.026079 0 462499 -23.026079 -23.026079 5.8825746e-09 1.4378034e-08 -1.748384e-08 2.075353e-08 -23.026079 0 Loop time of 1.46209 on 1 procs for 706 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0255892339 -23.0260792017 -23.0260792017 Force two-norm initial, final = 0.12312 2.50165e-09 Force max component initial, final = 0.117779 6.47702e-10 Final line search alpha, max atom move = 0.5 3.23851e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2129 | 1.2129 | 1.2129 | 0.0 | 82.95 Neigh | 0.028837 | 0.028837 | 0.028837 | 0.0 | 1.97 Comm | 0.051244 | 0.051244 | 0.051244 | 0.0 | 3.50 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.02 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.07 Other | | 0.1678 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 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 : 462499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462499 -23.029266 -23.029266 -15.460007 -8.8722101 6.0753215 -43.583132 -23.029266 0 462500 -23.029269 -23.029269 7.1731793 7.4870522 12.783479 1.2490063 -23.029269 0 462600 -23.029335 -23.029335 0.049059675 0.036181889 -0.35576499 0.46676212 -23.029335 0 462700 -23.029335 -23.029335 0.025950587 -0.046707971 0.018489498 0.10607023 -23.029335 0 462800 -23.029335 -23.029335 -0.00040168177 0.005849998 -0.0023969583 -0.004658085 -23.029335 0 462900 -23.029335 -23.029335 3.8531404e-06 -7.1588553e-06 6.649616e-06 1.2068661e-05 -23.029335 0 462977 -23.029335 -23.029335 -3.5930018e-07 -4.5022146e-07 -2.1995423e-07 -4.0772485e-07 -23.029335 0 Loop time of 1.20588 on 1 procs for 478 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 = -23.0292658284 -23.029335415 -23.029335415 Force two-norm initial, final = 0.0484658 6.70711e-10 Force max component initial, final = 0.0451011 4.65859e-10 Final line search alpha, max atom move = 1 4.65859e-10 Iterations, force evaluations = 478 955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97978 | 0.97978 | 0.97978 | 0.0 | 81.25 Neigh | 0.008291 | 0.008291 | 0.008291 | 0.0 | 0.69 Comm | 0.091382 | 0.091382 | 0.091382 | 0.0 | 7.58 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.06 Other | | 0.1255 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 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 : 462977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462977 -23.026556 -23.026556 12.22 -15.414683 14.047315 38.02737 -23.026556 0 463000 -23.026605 -23.026605 -9.2258327 -10.298636 -16.632874 -0.74598742 -23.026605 0 463100 -23.02661 -23.02661 0.097918969 0.061017534 0.11994179 0.11279758 -23.02661 0 463200 -23.02661 -23.02661 0.010531151 0.012524812 -0.040389391 0.059458031 -23.02661 0 463296 -23.02661 -23.02661 -0.0084940502 -0.0050654106 -0.014489295 -0.0059274451 -23.02661 0 Loop time of 1.08956 on 1 procs for 319 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 = -23.0265564218 -23.0266095335 -23.0266095335 Force two-norm initial, final = 0.0465095 1.71009e-05 Force max component initial, final = 0.0393481 1.49927e-05 Final line search alpha, max atom move = 1 1.49927e-05 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90576 | 0.90576 | 0.90576 | 0.0 | 83.13 Neigh | 0.044581 | 0.044581 | 0.044581 | 0.0 | 4.09 Comm | 0.021079 | 0.021079 | 0.021079 | 0.0 | 1.93 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.05 Other | | 0.1175 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 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 : 463296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463296 -23.018501 -23.018501 37.581563 -20.337464 21.220011 111.86214 -23.018501 0 463300 -23.018626 -23.018626 -102.71918 -154.57956 -159.73622 6.1582308 -23.018626 0 463400 -23.018921 -23.018921 -0.55269375 0.022829665 -1.4244476 -0.25646331 -23.018921 0 463500 -23.018922 -23.018922 -0.16197156 -0.19508166 0.013444162 -0.30427718 -23.018922 0 463600 -23.018922 -23.018922 -0.074170733 -0.15142972 -0.021517635 -0.04956485 -23.018922 0 463700 -23.018922 -23.018922 0.0084183078 0.0074769323 -0.0059386822 0.023716673 -23.018922 0 463800 -23.018922 -23.018922 -0.0077199844 -0.0051550135 -0.0098025534 -0.0082023864 -23.018922 0 463853 -23.018922 -23.018922 -0.0031432863 -0.0076402407 -0.0014764665 -0.00031315155 -23.018922 0 Loop time of 0.982553 on 1 procs for 557 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 = -23.0185007346 -23.0189219247 -23.0189219247 Force two-norm initial, final = 0.124881 8.30763e-06 Force max component initial, final = 0.115756 7.90915e-06 Final line search alpha, max atom move = 1 7.90915e-06 Iterations, force evaluations = 557 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83804 | 0.83804 | 0.83804 | 0.0 | 85.29 Neigh | 0.011948 | 0.011948 | 0.011948 | 0.0 | 1.22 Comm | 0.034725 | 0.034725 | 0.034725 | 0.0 | 3.53 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.03 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.07 Other | | 0.0969 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463853 -23.007329 -23.007329 55.76447 -21.589323 24.34245 164.54028 -23.007329 0 463900 -23.008141 -23.008141 -2.6264929 -2.6147999 -2.422086 -2.8425927 -23.008141 0 464000 -23.008176 -23.008176 -0.15156305 -0.28576728 -0.10113178 -0.067790096 -23.008176 0 464100 -23.008176 -23.008176 -0.1083349 -0.20565556 -0.034714832 -0.084634297 -23.008176 0 464200 -23.008176 -23.008176 -0.14908756 -0.23083939 -0.0049850466 -0.21143823 -23.008176 0 464300 -23.008176 -23.008176 -0.0017877568 -0.0012336222 -0.0029916502 -0.0011379979 -23.008176 0 464400 -23.008176 -23.008176 -8.9102997e-07 -2.8753165e-06 5.0159667e-07 -2.9937006e-07 -23.008176 0 464500 -23.008176 -23.008176 -6.2219476e-08 7.5994431e-08 -2.4107973e-07 -2.1573128e-08 -23.008176 0 464600 -23.008176 -23.008176 1.1288797e-08 1.1554651e-08 1.0877897e-08 1.1433842e-08 -23.008176 0 464682 -23.008176 -23.008176 5.5413061e-10 7.5747856e-10 1.3592284e-10 7.6899041e-10 -23.008176 0 Loop time of 2.54096 on 1 procs for 829 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0073286066 -23.0081760876 -23.0081760876 Force two-norm initial, final = 0.180991 1.20266e-12 Force max component initial, final = 0.170306 7.95881e-13 Final line search alpha, max atom move = 1 7.95881e-13 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1114 | 2.1114 | 2.1114 | 0.0 | 83.09 Neigh | 0.049298 | 0.049298 | 0.049298 | 0.0 | 1.94 Comm | 0.11963 | 0.11963 | 0.11963 | 0.0 | 4.71 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.0011692 | 0.0011692 | 0.0011692 | 0.0 | 0.05 Other | | 0.2592 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 464682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464682 -22.99522 -22.99522 61.300995 -24.606124 24.642523 183.86659 -22.99522 0 464700 -22.996143 -22.996143 -3.3791731 -12.636626 13.953468 -11.454362 -22.996143 0 464800 -22.996266 -22.996266 0.38266553 0.41082916 0.32802096 0.40914648 -22.996266 0 464900 -22.996269 -22.996269 -0.022029196 0.2441683 -0.054919878 -0.25533602 -22.996269 0 465000 -22.996269 -22.996269 0.025179726 0.27586797 -0.040482295 -0.1598465 -22.996269 0 465100 -22.996269 -22.996269 0.035250229 0.040801369 0.039250281 0.025699037 -22.996269 0 465200 -22.996269 -22.996269 -0.0021894632 -0.0024604406 0.026558973 -0.030666922 -22.996269 0 465300 -22.996269 -22.996269 -0.0046295629 -0.0051791458 -0.0041667291 -0.0045428139 -22.996269 0 465400 -22.996269 -22.996269 0.00026055404 0.00027995157 0.0003205145 0.00018119607 -22.996269 0 465500 -22.996269 -22.996269 0.00078978817 0.00061270302 0.00069297367 0.0010636878 -22.996269 0 465600 -22.996269 -22.996269 3.0901949e-05 2.0688719e-05 -2.7375441e-06 7.4754671e-05 -22.996269 0 465604 -22.996269 -22.996269 2.7872317e-06 5.2192469e-06 2.4484975e-06 6.9395054e-07 -22.996269 0 Loop time of 2.12129 on 1 procs for 922 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 = -22.9952203669 -22.9962693842 -22.9962693842 Force two-norm initial, final = 0.202106 1.97545e-08 Force max component initial, final = 0.190374 5.40677e-09 Final line search alpha, max atom move = 1 5.40677e-09 Iterations, force evaluations = 922 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6696 | 1.6696 | 1.6696 | 0.0 | 78.71 Neigh | 0.065123 | 0.065123 | 0.065123 | 0.0 | 3.07 Comm | 0.096853 | 0.096853 | 0.096853 | 0.0 | 4.57 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.01 Modify | 0.001385 | 0.001385 | 0.001385 | 0.0 | 0.07 Other | | 0.2881 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 29 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465604 -22.983551 -22.983551 61.403756 -23.018004 23.011842 184.21743 -22.983551 0 465700 -22.984585 -22.984585 0.10613732 0.074889455 0.098277499 0.14524499 -22.984585 0 465800 -22.984587 -22.984587 0.24240413 0.33479853 0.1703589 0.22205497 -22.984587 0 465900 -22.984587 -22.984587 0.028365198 0.024309909 0.0080042633 0.052781423 -22.984587 0 466000 -22.984587 -22.984587 0.0032175628 0.020897681 -0.0046374151 -0.0066075779 -22.984587 0 466051 -22.984587 -22.984587 -0.00048790285 0.0023730159 -0.0048001028 0.00096337831 -22.984587 0 Loop time of 1.08345 on 1 procs for 447 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 = -22.9835509251 -22.9845869262 -22.9845869262 Force two-norm initial, final = 0.201932 6.65555e-06 Force max component initial, final = 0.190809 4.9735e-06 Final line search alpha, max atom move = 1 4.9735e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84966 | 0.84966 | 0.84966 | 0.0 | 78.42 Neigh | 0.063014 | 0.063014 | 0.063014 | 0.0 | 5.82 Comm | 0.055421 | 0.055421 | 0.055421 | 0.0 | 5.12 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.06 Other | | 0.1145 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 25 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 : 466051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466051 -22.973119 -22.973119 56.372751 -20.74317 20.163496 169.69793 -22.973119 0 466100 -22.973955 -22.973955 -13.284019 -7.9469211 -14.034266 -17.870869 -22.973955 0 466200 -22.973986 -22.973986 -0.12929738 -0.23046539 0.20227719 -0.35970393 -22.973986 0 466300 -22.973986 -22.973986 -0.037810625 -0.041460043 -0.0031717931 -0.06880004 -22.973986 0 466400 -22.973986 -22.973986 0.0030530676 0.016548594 0.017517198 -0.024906589 -22.973986 0 466500 -22.973986 -22.973986 0.00070615178 -3.0634728e-05 0.00070544591 0.0014436442 -22.973986 0 466600 -22.973986 -22.973986 0.00031485495 0.00030309955 0.00041144684 0.00023001846 -22.973986 0 466700 -22.973986 -22.973986 3.2898002e-05 0.0003212704 0.00059469253 -0.00081726892 -22.973986 0 466800 -22.973986 -22.973986 8.4320738e-05 0.00013121543 0.00015484401 -3.3097228e-05 -22.973986 0 466885 -22.973986 -22.973986 -2.2322538e-07 -4.2609908e-07 -1.3514432e-07 -1.0843275e-07 -22.973986 0 Loop time of 1.77449 on 1 procs for 834 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 = -22.9731194498 -22.9739864425 -22.9739864425 Force two-norm initial, final = 0.185722 5.05448e-10 Force max component initial, final = 0.175839 4.41717e-10 Final line search alpha, max atom move = 1 4.41717e-10 Iterations, force evaluations = 834 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5138 | 1.5138 | 1.5138 | 0.0 | 85.31 Neigh | 0.032069 | 0.032069 | 0.032069 | 0.0 | 1.81 Comm | 0.052148 | 0.052148 | 0.052148 | 0.0 | 2.94 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.0011845 | 0.0011845 | 0.0011845 | 0.0 | 0.07 Other | | 0.175 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 25 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 : 466885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466885 -22.964261 -22.964261 48.515701 -17.683393 16.66464 146.56586 -22.964261 0 466900 -22.964798 -22.964798 -25.034482 1.9276667 -82.070596 5.0394826 -22.964798 0 467000 -22.964901 -22.964901 -0.32492724 1.2063872 -0.28839601 -1.892773 -22.964901 0 467100 -22.964903 -22.964903 -0.27217541 1.601881 -1.1962035 -1.2222038 -22.964903 0 467200 -22.964905 -22.964905 1.1574245 1.7235013 1.2784938 0.47027841 -22.964905 0 467300 -22.964907 -22.964907 -0.0033427687 0.020268532 0.13538782 -0.16568466 -22.964907 0 467400 -22.964907 -22.964907 0.12889038 0.085452388 0.25889938 0.042319378 -22.964907 0 467500 -22.964907 -22.964907 0.0071465435 0.00059119383 0.007442833 0.013405604 -22.964907 0 467600 -22.964907 -22.964907 0.0018350545 0.0060824306 -0.0057585964 0.0051813292 -22.964907 0 467700 -22.964907 -22.964907 -0.00058591669 -7.838739e-06 -0.00018793891 -0.0015619724 -22.964907 0 467800 -22.964907 -22.964907 3.8484209e-05 9.2230734e-07 5.6911398e-05 5.761892e-05 -22.964907 0 467900 -22.964907 -22.964907 -1.6698246e-05 -5.7590951e-06 -1.0788255e-05 -3.3547387e-05 -22.964907 0 467951 -22.964907 -22.964907 7.5438916e-08 1.229008e-06 1.2457932e-06 -2.2484845e-06 -22.964907 0 Loop time of 2.774 on 1 procs for 1066 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9642610646 -22.9649074198 -22.9649074198 Force two-norm initial, final = 0.160212 7.84891e-09 Force max component initial, final = 0.151925 2.33066e-09 Final line search alpha, max atom move = 0.5 1.16533e-09 Iterations, force evaluations = 1066 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2546 | 2.2546 | 2.2546 | 0.0 | 81.27 Neigh | 0.053439 | 0.053439 | 0.053439 | 0.0 | 1.93 Comm | 0.12733 | 0.12733 | 0.12733 | 0.0 | 4.59 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.01 Modify | 0.0014033 | 0.0014033 | 0.0014033 | 0.0 | 0.05 Other | | 0.337 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467951 -22.957142 -22.957142 39.175336 -14.443255 13.250554 118.71871 -22.957142 0 468000 -22.957547 -22.957547 1.4162337 0.16049488 4.6776066 -0.58940032 -22.957547 0 468100 -22.957568 -22.957568 -1.5542501 0.61586105 -1.5926026 -3.6860086 -22.957568 0 468200 -22.957569 -22.957569 0.054347613 0.065924195 0.084866988 0.012251655 -22.957569 0 468300 -22.957569 -22.957569 0.073128394 0.14378338 0.012426054 0.063175749 -22.957569 0 468400 -22.957569 -22.957569 4.446059e-06 -1.3091328e-07 1.562808e-05 -2.1589895e-06 -22.957569 0 468500 -22.957569 -22.957569 1.2839117e-06 5.1284402e-06 4.6842648e-06 -5.9609698e-06 -22.957569 0 468585 -22.957569 -22.957569 -9.0747533e-09 1.1550599e-07 -6.6014079e-08 -7.6716167e-08 -22.957569 0 Loop time of 1.3238 on 1 procs for 634 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 = -22.9571418394 -22.9575693412 -22.9575693412 Force two-norm initial, final = 0.129728 1.61192e-10 Force max component initial, final = 0.1231 1.19805e-10 Final line search alpha, max atom move = 1 1.19805e-10 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0873 | 1.0873 | 1.0873 | 0.0 | 82.13 Neigh | 0.03186 | 0.03186 | 0.03186 | 0.0 | 2.41 Comm | 0.041158 | 0.041158 | 0.041158 | 0.0 | 3.11 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.07 Other | | 0.1624 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 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 : 468585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468585 -22.9518 -22.9518 29.20067 -11.285249 9.701104 89.186155 -22.9518 0 468600 -22.951999 -22.951999 -28.112509 -28.926553 -24.307005 -31.10397 -22.951999 0 468700 -22.952043 -22.952043 0.42829175 0.36542744 0.87617164 0.043276184 -22.952043 0 468800 -22.952043 -22.952043 -0.099724196 0.14176879 -0.55614018 0.1151988 -22.952043 0 468900 -22.952043 -22.952043 -0.044269651 -0.0041215113 -0.11095096 -0.017736485 -22.952043 0 469000 -22.952043 -22.952043 0.010973664 0.01284967 0.011421807 0.008649514 -22.952043 0 469100 -22.952043 -22.952043 -1.1530537e-05 -2.4472262e-05 -2.1215018e-06 -7.9978465e-06 -22.952043 0 469200 -22.952043 -22.952043 1.1503602e-07 1.1667764e-07 1.7885411e-07 4.9576294e-08 -22.952043 0 469300 -22.952043 -22.952043 -7.3681095e-10 -1.5663628e-08 8.1062357e-09 5.346959e-09 -22.952043 0 469400 -22.952043 -22.952043 4.2167168e-10 1.033037e-08 -6.8604707e-09 -2.2048846e-09 -22.952043 0 469425 -22.952043 -22.952043 -2.3849996e-10 -3.26279e-09 1.2232968e-09 1.3239933e-09 -22.952043 0 Loop time of 1.6248 on 1 procs for 840 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 = -22.9517997378 -22.9520434889 -22.9520434889 Force two-norm initial, final = 0.0974566 4.54794e-12 Force max component initial, final = 0.0925022 3.38489e-12 Final line search alpha, max atom move = 1 3.38489e-12 Iterations, force evaluations = 840 1679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3701 | 1.3701 | 1.3701 | 0.0 | 84.32 Neigh | 0.030908 | 0.030908 | 0.030908 | 0.0 | 1.90 Comm | 0.052875 | 0.052875 | 0.052875 | 0.0 | 3.25 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.02 Modify | 0.0012186 | 0.0012186 | 0.0012186 | 0.0 | 0.07 Other | | 0.1694 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59655 ave 59655 max 59655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59655 Ave neighs/atom = 514.267 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 : 469425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469425 -22.948257 -22.948257 20.036279 -8.1997553 6.8203288 61.488263 -22.948257 0 469500 -22.948367 -22.948367 -0.55424596 -0.17403497 -0.8794589 -0.60924402 -22.948367 0 469600 -22.948368 -22.948368 0.20422019 -0.15062368 0.22806137 0.53522289 -22.948368 0 469700 -22.948369 -22.948369 0.034541373 0.06214832 -0.010420515 0.051896315 -22.948369 0 469800 -22.948369 -22.948369 -0.00032513086 -0.0021607303 -0.0029962391 0.0041815768 -22.948369 0 469900 -22.948369 -22.948369 -3.0324065e-05 -3.294401e-05 -1.8122073e-05 -3.9906111e-05 -22.948369 0 469962 -22.948369 -22.948369 -7.0398136e-07 -1.1617359e-06 -2.388711e-06 1.4385028e-06 -22.948369 0 Loop time of 1.04853 on 1 procs for 537 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.94825739 -22.9483685287 -22.9483685287 Force two-norm initial, final = 0.0670746 3.35242e-09 Force max component initial, final = 0.0637876 2.47836e-09 Final line search alpha, max atom move = 1 2.47836e-09 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83634 | 0.83634 | 0.83634 | 0.0 | 79.76 Neigh | 0.020321 | 0.020321 | 0.020321 | 0.0 | 1.94 Comm | 0.051821 | 0.051821 | 0.051821 | 0.0 | 4.94 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.07 Other | | 0.1391 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59592 ave 59592 max 59592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59592 Ave neighs/atom = 513.724 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 : 469962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469962 -22.946507 -22.946507 9.931871 -2.5663609 2.7590947 29.602879 -22.946507 0 470000 -22.946534 -22.946534 0.56710928 -2.8695929 0.1978765 4.3730443 -22.946534 0 470100 -22.946535 -22.946535 0.14146218 0.24343135 0.10586283 0.075092362 -22.946535 0 470200 -22.946535 -22.946535 -0.076592466 0.01302793 -0.075696259 -0.16710907 -22.946535 0 470300 -22.946535 -22.946535 0.05530487 0.069580198 0.095829198 0.0005052125 -22.946535 0 470400 -22.946535 -22.946535 0.012445315 0.016474673 0.0083677478 0.012493525 -22.946535 0 470500 -22.946535 -22.946535 0.0011002886 0.0045808433 0.00058887677 -0.0018688544 -22.946535 0 470600 -22.946535 -22.946535 -0.0012941396 0.00072821391 -0.0012884028 -0.0033222299 -22.946535 0 470700 -22.946535 -22.946535 -0.00024403 -0.00028078169 -0.00014865001 -0.00030265829 -22.946535 0 470800 -22.946535 -22.946535 -2.9373565e-05 -4.8516198e-05 -3.9842616e-05 2.3811875e-07 -22.946535 0 470900 -22.946535 -22.946535 -2.8735119e-06 -6.972636e-07 -9.2675276e-06 1.3442555e-06 -22.946535 0 471000 -22.946535 -22.946535 -7.8167929e-07 -1.3989082e-06 -1.3959508e-06 4.4982115e-07 -22.946535 0 471026 -22.946535 -22.946535 2.4717179e-08 4.3870658e-08 3.5464949e-08 -5.1840685e-09 -22.946535 0 Loop time of 2.84958 on 1 procs for 1064 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9465073045 -22.9465350251 -22.9465350251 Force two-norm initial, final = 0.0321581 2.24526e-10 Force max component initial, final = 0.0307143 4.68741e-11 Final line search alpha, max atom move = 0.5 2.34371e-11 Iterations, force evaluations = 1064 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4296 | 2.4296 | 2.4296 | 0.0 | 85.26 Neigh | 0.0054529 | 0.0054529 | 0.0054529 | 0.0 | 0.19 Comm | 0.12457 | 0.12457 | 0.12457 | 0.0 | 4.37 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.01 Modify | 0.001446 | 0.001446 | 0.001446 | 0.0 | 0.05 Other | | 0.2882 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59560 ave 59560 max 59560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59560 Ave neighs/atom = 513.448 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 : 471026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471026 -22.946532 -22.946532 -0.83634654 -0.6801881 -1.0004907 -0.82836081 -22.946532 0 471100 -22.946532 -22.946532 -0.026180291 -0.012071173 -0.034172512 -0.032297187 -22.946532 0 471200 -22.946532 -22.946532 0.0072213378 0.0044265292 0.0058871252 0.011350359 -22.946532 0 471300 -22.946532 -22.946532 -0.00092209864 -0.0012289663 0.0001146959 -0.0016520255 -22.946532 0 471400 -22.946532 -22.946532 0.00058188956 0.0015897067 0.00061385543 -0.00045789345 -22.946532 0 471500 -22.946532 -22.946532 9.6430919e-05 -0.00022299984 0.00023403516 0.00027825743 -22.946532 0 471600 -22.946532 -22.946532 4.4325547e-06 1.545928e-05 -5.5798991e-06 3.4182831e-06 -22.946532 0 471700 -22.946532 -22.946532 7.0305914e-07 7.903216e-07 5.2681209e-07 7.9204373e-07 -22.946532 0 471800 -22.946532 -22.946532 4.317184e-08 3.3912863e-07 -7.3300872e-08 -1.3631224e-07 -22.946532 0 471900 -22.946532 -22.946532 4.9085326e-09 1.2863014e-08 -6.3602784e-09 8.2228618e-09 -22.946532 0 472000 -22.946532 -22.946532 2.1563302e-10 3.3266534e-10 5.3105362e-10 -2.1681991e-10 -22.946532 0 472042 -22.946532 -22.946532 1.1001146e-10 6.5428197e-11 1.5525484e-10 1.0935135e-10 -22.946532 0 Loop time of 2.13581 on 1 procs for 1016 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 = -22.9465324808 -22.9465324884 -22.9465324884 Force two-norm initial, final = 0.00152279 3.03705e-13 Force max component initial, final = 0.00103813 1.61095e-13 Final line search alpha, max atom move = 1 1.61095e-13 Iterations, force evaluations = 1016 2029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7961 | 1.7961 | 1.7961 | 0.0 | 84.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082612 | 0.082612 | 0.082612 | 0.0 | 3.87 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.01 Modify | 0.0013516 | 0.0013516 | 0.0013516 | 0.0 | 0.06 Other | | 0.2554 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472042 -22.948343 -22.948343 -9.39831 4.1580233 -3.5612613 -28.791692 -22.948343 0 472100 -22.948368 -22.948368 0.86426679 0.46403537 0.1068153 2.0219497 -22.948368 0 472200 -22.948369 -22.948369 -0.35729485 -0.44913773 -0.11932454 -0.50342226 -22.948369 0 472300 -22.948369 -22.948369 0.0051544583 -0.06510842 0.35295254 -0.27238074 -22.948369 0 472400 -22.948369 -22.948369 -0.03003851 -0.043222109 -0.0013542142 -0.045539206 -22.948369 0 472500 -22.948369 -22.948369 0.00026780513 0.00069959383 -3.5518205e-05 0.00013933978 -22.948369 0 472600 -22.948369 -22.948369 -7.4600719e-05 1.1560575e-05 -0.00012361679 -0.00011174595 -22.948369 0 472700 -22.948369 -22.948369 1.0816731e-06 -1.6274949e-05 1.1605122e-05 7.9148463e-06 -22.948369 0 472748 -22.948369 -22.948369 4.911157e-09 1.8699185e-08 7.810992e-09 -1.1776706e-08 -22.948369 0 Loop time of 1.85608 on 1 procs for 706 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9483427564 -22.9483690075 -22.9483690075 Force two-norm initial, final = 0.0315208 1.14524e-09 Force max component initial, final = 0.0298747 2.35698e-10 Final line search alpha, max atom move = 0.5 1.17849e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5618 | 1.5618 | 1.5618 | 0.0 | 84.14 Neigh | 0.012159 | 0.012159 | 0.012159 | 0.0 | 0.66 Comm | 0.069633 | 0.069633 | 0.069633 | 0.0 | 3.75 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0009985 | 0.0009985 | 0.0009985 | 0.0 | 0.05 Other | | 0.2113 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 472748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472748 -22.951938 -22.951938 -18.760141 7.3936376 -6.1305761 -57.543485 -22.951938 0 472800 -22.952039 -22.952039 -1.801464 -1.7242826 -1.8882283 -1.791881 -22.952039 0 472900 -22.952043 -22.952043 0.051086551 0.16860405 -0.010035545 -0.0053088557 -22.952043 0 473000 -22.952043 -22.952043 0.0014698682 -0.0079126854 -0.003135118 0.015457408 -22.952043 0 473100 -22.952043 -22.952043 8.8193539e-05 0.00014542999 0.00032075487 -0.00020160425 -22.952043 0 473143 -22.952043 -22.952043 5.4580275e-08 7.0052829e-09 2.2821058e-07 -7.1475039e-08 -22.952043 0 Loop time of 1.29459 on 1 procs for 395 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9519384596 -22.9520434741 -22.9520434741 Force two-norm initial, final = 0.0627207 1.08816e-08 Force max component initial, final = 0.0597039 2.27855e-09 Final line search alpha, max atom move = 0.5 1.13927e-09 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0764 | 1.0764 | 1.0764 | 0.0 | 83.15 Neigh | 0.037719 | 0.037719 | 0.037719 | 0.0 | 2.91 Comm | 0.044583 | 0.044583 | 0.044583 | 0.0 | 3.44 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.06 Other | | 0.135 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 473143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473143 -22.957326 -22.957326 -26.907596 10.201017 -8.7872607 -82.136545 -22.957326 0 473200 -22.957549 -22.957549 0.85698033 0.38719937 3.0936613 -0.90991968 -22.957549 0 473300 -22.957555 -22.957555 0.54178925 0.26795668 0.85273564 0.50467542 -22.957555 0 473400 -22.957555 -22.957555 0.047207562 0.03485422 0.02150759 0.085260877 -22.957555 0 473462 -22.957555 -22.957555 0.0004109913 0.0035102847 0.0075631186 -0.0098404294 -22.957555 0 Loop time of 0.611692 on 1 procs for 319 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 = -22.9573261675 -22.9575548236 -22.9575548236 Force two-norm initial, final = 0.0896895 1.42248e-05 Force max component initial, final = 0.0852082 1.02085e-05 Final line search alpha, max atom move = 1 1.02085e-05 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50933 | 0.50933 | 0.50933 | 0.0 | 83.27 Neigh | 0.021168 | 0.021168 | 0.021168 | 0.0 | 3.46 Comm | 0.025614 | 0.025614 | 0.025614 | 0.0 | 4.19 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.07 Other | | 0.05508 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 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 : 473462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473462 -22.964487 -22.964487 -35.669085 12.051606 -11.940401 -107.11846 -22.964487 0 473500 -22.964861 -22.964861 -0.97438274 -3.0740684 4.3786323 -4.2277122 -22.964861 0 473600 -22.964879 -22.964879 -0.72058863 -0.40143067 -2.314404 0.5540688 -22.964879 0 473700 -22.964881 -22.964881 1.2124767 2.2588326 0.39888148 0.97971611 -22.964881 0 473800 -22.964882 -22.964882 -0.24157483 0.47974189 -0.78763183 -0.41683454 -22.964882 0 473900 -22.964883 -22.964883 -0.00059335199 -0.0033322794 0.0075569824 -0.0060047589 -22.964883 0 474000 -22.964883 -22.964883 0.00060215264 -0.0028030214 0.003488088 0.0011213913 -22.964883 0 474100 -22.964883 -22.964883 5.552457e-06 6.3371389e-06 1.0750869e-05 -4.3063701e-07 -22.964883 0 474168 -22.964883 -22.964883 2.245779e-09 -1.3213607e-07 1.3032514e-07 8.5482642e-09 -22.964883 0 Loop time of 1.76386 on 1 procs for 706 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9644865776 -22.9648830751 -22.9648830751 Force two-norm initial, final = 0.116885 1.18315e-09 Force max component initial, final = 0.111102 2.5769e-10 Final line search alpha, max atom move = 0.5 1.28845e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4755 | 1.4755 | 1.4755 | 0.0 | 83.65 Neigh | 0.04089 | 0.04089 | 0.04089 | 0.0 | 2.32 Comm | 0.059214 | 0.059214 | 0.059214 | 0.0 | 3.36 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.06 Other | | 0.187 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 474168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474168 -22.973367 -22.973367 -41.924165 16.090205 -13.630573 -128.23213 -22.973367 0 474200 -22.973902 -22.973902 -22.601483 -27.741744 -10.333227 -29.729478 -22.973902 0 474300 -22.973951 -22.973951 -0.10887984 -1.0018375 2.9269879 -2.2517898 -22.973951 0 474400 -22.973953 -22.973953 0.1445437 0.46565025 -0.14024277 0.10822364 -22.973953 0 474500 -22.973953 -22.973953 0.12731153 -0.050076936 0.50350569 -0.071494172 -22.973953 0 474600 -22.973953 -22.973953 -0.0067871769 0.14617905 -0.057088777 -0.10945181 -22.973953 0 474700 -22.973953 -22.973953 0.0012232118 0.0036735896 0.0012706253 -0.0012745795 -22.973953 0 474800 -22.973953 -22.973953 -0.00011452582 -0.00047103807 -0.00013657673 0.00026403733 -22.973953 0 474869 -22.973953 -22.973953 -0.00035194884 -8.4188797e-05 -0.00012263487 -0.00084902284 -22.973953 0 Loop time of 1.39674 on 1 procs for 701 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 = -22.973366711 -22.9739533942 -22.9739533942 Force two-norm initial, final = 0.140159 9.00688e-07 Force max component initial, final = 0.132964 8.80376e-07 Final line search alpha, max atom move = 1 8.80376e-07 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1996 | 1.1996 | 1.1996 | 0.0 | 85.88 Neigh | 0.024122 | 0.024122 | 0.024122 | 0.0 | 1.73 Comm | 0.045683 | 0.045683 | 0.045683 | 0.0 | 3.27 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.06 Other | | 0.1263 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 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 : 474869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474869 -22.983769 -22.983769 -48.508146 17.771404 -16.469341 -146.8265 -22.983769 0 474900 -22.984484 -22.984484 0.73902934 -2.0389574 0.12521196 4.1308335 -22.984484 0 475000 -22.98455 -22.98455 0.28955338 1.1848356 0.67607509 -0.99225051 -22.98455 0 475100 -22.98455 -22.98455 0.62251182 0.61417626 0.39302424 0.86033495 -22.98455 0 475200 -22.984551 -22.984551 0.065945641 0.13059177 0.3464949 -0.27924974 -22.984551 0 475300 -22.984551 -22.984551 -0.0063609044 0.04658468 -0.033581146 -0.032086247 -22.984551 0 475400 -22.984551 -22.984551 -0.0024813666 -0.0016796283 -0.0035256841 -0.0022387874 -22.984551 0 475500 -22.984551 -22.984551 -0.00029717585 -0.00030517632 -0.00023503305 -0.00035131818 -22.984551 0 475531 -22.984551 -22.984551 0.00039333878 0.00036616561 0.00040166587 0.00041218487 -22.984551 0 Loop time of 1.62481 on 1 procs for 662 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 = -22.9837690123 -22.984550594 -22.984550594 Force two-norm initial, final = 0.160502 1.15835e-06 Force max component initial, final = 0.152197 4.27275e-07 Final line search alpha, max atom move = 1 4.27275e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3535 | 1.3535 | 1.3535 | 0.0 | 83.30 Neigh | 0.048478 | 0.048478 | 0.048478 | 0.0 | 2.98 Comm | 0.041733 | 0.041733 | 0.041733 | 0.0 | 2.57 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.05 Other | | 0.18 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 475531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475531 -22.995298 -22.995298 -53.639615 18.545217 -19.338418 -160.12564 -22.995298 0 475600 -22.996217 -22.996217 -0.41761103 0.43851769 -1.3415438 -0.34980702 -22.996217 0 475700 -22.996231 -22.996231 -0.2368321 0.063924684 -0.17206041 -0.60236059 -22.996231 0 475800 -22.996231 -22.996231 -0.12283557 0.27387478 -0.58198596 -0.060395545 -22.996231 0 475900 -22.996231 -22.996231 0.0062588651 0.0045295341 0.0059520408 0.0082950203 -22.996231 0 476000 -22.996231 -22.996231 -0.0013994735 -0.0013918169 -0.0014063414 -0.0014002621 -22.996231 0 476089 -22.996231 -22.996231 -2.2756317e-05 -1.6316081e-05 -8.0612289e-05 2.865942e-05 -22.996231 0 Loop time of 1.4552 on 1 procs for 558 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 = -22.9952982225 -22.9962314972 -22.9962314972 Force two-norm initial, final = 0.175016 1.26547e-07 Force max component initial, final = 0.165922 8.35025e-08 Final line search alpha, max atom move = 1 8.35025e-08 Iterations, force evaluations = 558 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1996 | 1.1996 | 1.1996 | 0.0 | 82.44 Neigh | 0.051043 | 0.051043 | 0.051043 | 0.0 | 3.51 Comm | 0.060395 | 0.060395 | 0.060395 | 0.0 | 4.15 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.005584 | 0.005584 | 0.005584 | 0.0 | 0.38 Other | | 0.1383 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 476089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476089 -23.007204 -23.007204 -53.376393 19.452406 -20.789528 -158.79206 -23.007204 0 476100 -23.007976 -23.007976 9.2102429 27.292827 6.9853816 -6.6474797 -23.007976 0 476200 -23.00815 -23.00815 -1.2560304 -0.70275125 -1.6726705 -1.3926695 -23.00815 0 476300 -23.008151 -23.008151 -0.30880499 -0.21741323 -0.5228653 -0.18613645 -23.008151 0 476400 -23.008151 -23.008151 -0.3265806 -0.32200209 -0.36831714 -0.28942259 -23.008151 0 476500 -23.008152 -23.008152 0.0066430334 -0.012758802 -0.034238559 0.06692646 -23.008152 0 476600 -23.008152 -23.008152 -0.0053484834 -0.0052097808 0.0047439749 -0.015579644 -23.008152 0 476700 -23.008152 -23.008152 -0.00032800528 -0.00039645266 0.00031970961 -0.00090727279 -23.008152 0 476795 -23.008152 -23.008152 -5.6784576e-07 -4.8670018e-06 9.2610281e-07 2.2373617e-06 -23.008152 0 Loop time of 1.70022 on 1 procs for 706 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0072044618 -23.0081515125 -23.0081515125 Force two-norm initial, final = 0.174102 1.7055e-07 Force max component initial, final = 0.164475 3.48606e-08 Final line search alpha, max atom move = 0.5 1.74303e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4054 | 1.4054 | 1.4054 | 0.0 | 82.66 Neigh | 0.086371 | 0.086371 | 0.086371 | 0.0 | 5.08 Comm | 0.045604 | 0.045604 | 0.045604 | 0.0 | 2.68 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.0009985 | 0.0009985 | 0.0009985 | 0.0 | 0.06 Other | | 0.1616 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 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 : 476795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476795 -23.018147 -23.018147 -48.418958 18.755718 -21.427382 -142.58521 -23.018147 0 476800 -23.018665 -23.018665 -18.675697 15.238905 -34.238061 -37.027935 -23.018665 0 476900 -23.018919 -23.018919 0.41410422 0.42418642 1.4990114 -0.68088517 -23.018919 0 477000 -23.01892 -23.01892 -0.057797806 -0.056349675 -0.023706987 -0.093336756 -23.01892 0 477100 -23.01892 -23.01892 0.0012997222 0.014186264 -0.002381141 -0.0079059567 -23.01892 0 477155 -23.01892 -23.01892 -1.2736884e-06 -0.00013373215 4.4620977e-05 8.5290105e-05 -23.01892 0 Loop time of 0.684078 on 1 procs for 360 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0181470501 -23.0189197929 -23.0189197929 Force two-norm initial, final = 0.15694 2.69188e-07 Force max component initial, final = 0.147632 1.38397e-07 Final line search alpha, max atom move = 0.5 6.91985e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56875 | 0.56875 | 0.56875 | 0.0 | 83.14 Neigh | 0.022398 | 0.022398 | 0.022398 | 0.0 | 3.27 Comm | 0.023446 | 0.023446 | 0.023446 | 0.0 | 3.43 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.07 Other | | 0.0689 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477155 -23.02626 -23.02626 -35.203784 16.831382 -19.212176 -103.23056 -23.02626 0 477200 -23.026646 -23.026646 1.1380017 1.0766241 1.3586695 0.97871167 -23.026646 0 477300 -23.026662 -23.026662 0.048383906 0.058784763 -0.048567556 0.13493451 -23.026662 0 477400 -23.026663 -23.026663 0.026468313 0.018856221 0.037054919 0.023493798 -23.026663 0 477500 -23.026663 -23.026663 0.051892911 0.074447108 0.027600991 0.053630632 -23.026663 0 477600 -23.026663 -23.026663 -0.0039725586 0.0036050921 0.0023569127 -0.017879681 -23.026663 0 477674 -23.026663 -23.026663 -0.007558491 -0.0073819632 -0.0093969122 -0.0058965977 -23.026663 0 Loop time of 1.16636 on 1 procs for 519 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 = -23.0262603148 -23.0266625356 -23.0266625356 Force two-norm initial, final = 0.114756 1.42611e-05 Force max component initial, final = 0.106848 9.72482e-06 Final line search alpha, max atom move = 1 9.72482e-06 Iterations, force evaluations = 519 1037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96871 | 0.96871 | 0.96871 | 0.0 | 83.05 Neigh | 0.033278 | 0.033278 | 0.033278 | 0.0 | 2.85 Comm | 0.045531 | 0.045531 | 0.045531 | 0.0 | 3.90 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.06 Other | | 0.118 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 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 : 477674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477674 -23.029395 -23.029395 -12.356068 14.646484 -13.892653 -37.822035 -23.029395 0 477700 -23.029445 -23.029445 -0.67885337 -1.8613829 -1.1557464 0.9805692 -23.029445 0 477800 -23.02945 -23.02945 0.074939127 -0.49432684 0.62014696 0.09899726 -23.02945 0 477900 -23.02945 -23.02945 0.076712864 0.21145058 0.4619602 -0.44327218 -23.02945 0 478000 -23.02945 -23.02945 0.055783291 0.078504805 0.13445394 -0.045608866 -23.02945 0 478100 -23.02945 -23.02945 -0.014851261 -0.016961441 -0.013197584 -0.014394758 -23.02945 0 478200 -23.02945 -23.02945 3.6769721e-06 6.7893212e-06 7.146445e-06 -2.9048498e-06 -23.02945 0 478300 -23.02945 -23.02945 4.9651055e-07 5.2888123e-07 4.5485448e-07 5.0579596e-07 -23.02945 0 478400 -23.02945 -23.02945 -8.7271056e-11 1.2636727e-09 -6.1357075e-10 -9.1191509e-10 -23.02945 0 478418 -23.02945 -23.02945 -5.3137372e-09 -1.1511944e-08 4.5601001e-09 -8.9893674e-09 -23.02945 0 Loop time of 1.36107 on 1 procs for 744 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 = -23.0293948366 -23.0294498478 -23.0294498478 Force two-norm initial, final = 0.0460115 1.60947e-11 Force max component initial, final = 0.0391385 1.19106e-11 Final line search alpha, max atom move = 1 1.19106e-11 Iterations, force evaluations = 744 1487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.125 | 1.125 | 1.125 | 0.0 | 82.65 Neigh | 0.011117 | 0.011117 | 0.011117 | 0.0 | 0.82 Comm | 0.053552 | 0.053552 | 0.053552 | 0.0 | 3.93 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.06 Other | | 0.1704 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478418 -23.026191 -23.026191 15.638626 9.4080663 -6.5219509 44.029762 -23.026191 0 478500 -23.026258 -23.026258 -0.090999476 -0.069387648 -0.22304008 0.019429299 -23.026258 0 478600 -23.026259 -23.026259 -0.00010256505 0.00065307002 -5.72051e-05 -0.00090356007 -23.026259 0 478700 -23.026259 -23.026259 4.095041e-05 -4.4139753e-05 0.0005679671 -0.00040097611 -23.026259 0 478788 -23.026259 -23.026259 -1.2233991e-06 -4.5338681e-05 3.7011638e-05 4.6568459e-06 -23.026259 0 Loop time of 0.565773 on 1 procs for 370 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0261914705 -23.0262586917 -23.0262586917 Force two-norm initial, final = 0.0490958 2.20018e-07 Force max component initial, final = 0.0455587 4.74823e-08 Final line search alpha, max atom move = 0.5 2.37411e-08 Iterations, force evaluations = 370 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48278 | 0.48278 | 0.48278 | 0.0 | 85.33 Neigh | 0.0056021 | 0.0056021 | 0.0056021 | 0.0 | 0.99 Comm | 0.019797 | 0.019797 | 0.019797 | 0.0 | 3.50 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.07 Other | | 0.05709 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478788 -23.017116 -23.017116 43.822229 3.9149385 1.4669367 126.08481 -23.017116 0 478800 -23.017536 -23.017536 1.6017402 -3.6307492 0.48062942 7.9553405 -23.017536 0 478900 -23.017637 -23.017637 -0.68174047 -0.53085044 -0.67852922 -0.83584174 -23.017637 0 479000 -23.017638 -23.017638 -0.065667984 -0.083619794 -0.064685728 -0.048698432 -23.017638 0 479100 -23.017638 -23.017638 -0.0067756285 -0.0076141206 -0.0089683892 -0.0037443757 -23.017638 0 479107 -23.017638 -23.017638 0.00069745265 0.0035460536 0.0029792679 -0.0044329636 -23.017638 0 Loop time of 0.692867 on 1 procs for 319 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 = -23.0171162128 -23.0176378223 -23.0176378223 Force two-norm initial, final = 0.136483 6.69855e-06 Force max component initial, final = 0.130475 4.58705e-06 Final line search alpha, max atom move = 1 4.58705e-06 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5549 | 0.5549 | 0.5549 | 0.0 | 80.09 Neigh | 0.029832 | 0.029832 | 0.029832 | 0.0 | 4.31 Comm | 0.025448 | 0.025448 | 0.025448 | 0.0 | 3.67 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.07 Other | | 0.08206 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 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 : 479107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479107 -23.004272 -23.004272 63.79355 -4.3529296 7.6500006 188.08358 -23.004272 0 479200 -23.005364 -23.005364 0.52850996 1.061515 -0.032015235 0.55603012 -23.005364 0 479300 -23.005371 -23.005371 0.012564274 -0.18499978 0.15498784 0.067704759 -23.005371 0 479400 -23.005371 -23.005371 0.014098463 0.031175642 0.043993952 -0.032874205 -23.005371 0 479500 -23.005371 -23.005371 0.00022573863 0.0015172489 0.00040944664 -0.0012494796 -23.005371 0 479600 -23.005371 -23.005371 7.4737311e-07 -6.1090263e-06 -1.1810074e-05 2.016122e-05 -23.005371 0 479700 -23.005371 -23.005371 1.9359447e-08 2.2230891e-08 1.6620552e-08 1.9226899e-08 -23.005371 0 479707 -23.005371 -23.005371 -8.1359564e-09 -1.536384e-08 -9.4207358e-11 -8.9498215e-09 -23.005371 0 Loop time of 1.19633 on 1 procs for 600 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 = -23.004271794 -23.0053705562 -23.0053705562 Force two-norm initial, final = 0.203565 1.85763e-11 Force max component initial, final = 0.194684 1.5911e-11 Final line search alpha, max atom move = 1 1.5911e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0154 | 1.0154 | 1.0154 | 0.0 | 84.88 Neigh | 0.024801 | 0.024801 | 0.024801 | 0.0 | 2.07 Comm | 0.048961 | 0.048961 | 0.048961 | 0.0 | 4.09 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.06 Other | | 0.1062 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 479707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479707 -22.990015 -22.990015 74.447532 -8.3322067 11.174682 220.50012 -22.990015 0 479800 -22.991469 -22.991469 -1.6628932 -1.1641851 -0.97381031 -2.8506843 -22.991469 0 479900 -22.991474 -22.991474 0.28723643 0.37480931 0.32975812 0.15714187 -22.991474 0 480000 -22.991474 -22.991474 0.34941159 0.35956557 0.28892024 0.39974896 -22.991474 0 480100 -22.991475 -22.991475 0.004230895 0.0012249337 -0.00096596797 0.012433719 -22.991475 0 480200 -22.991475 -22.991475 0.0008042991 0.00082305668 0.00088585578 0.00070398483 -22.991475 0 480300 -22.991475 -22.991475 -3.4047747e-07 2.4232882e-08 -2.8545472e-07 -7.6021057e-07 -22.991475 0 480400 -22.991475 -22.991475 -1.0849389e-08 8.8056179e-09 2.080422e-08 -6.2158005e-08 -22.991475 0 480451 -22.991475 -22.991475 4.7381716e-10 6.110073e-10 7.2594141e-10 8.4502769e-11 -22.991475 0 Loop time of 1.72953 on 1 procs for 744 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 = -22.9900153616 -22.9914745602 -22.9914745602 Force two-norm initial, final = 0.238741 1.47106e-12 Force max component initial, final = 0.228324 7.51995e-13 Final line search alpha, max atom move = 1 7.51995e-13 Iterations, force evaluations = 744 1487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4422 | 1.4422 | 1.4422 | 0.0 | 83.39 Neigh | 0.042868 | 0.042868 | 0.042868 | 0.0 | 2.48 Comm | 0.084904 | 0.084904 | 0.084904 | 0.0 | 4.91 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.05 Other | | 0.1584 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 480451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480451 -22.976011 -22.976011 75.037052 -13.417498 12.320606 226.20805 -22.976011 0 480500 -22.977473 -22.977473 -1.167583 -2.252515 32.004936 -33.25517 -22.977473 0 480600 -22.97752 -22.97752 -0.46427579 -0.082052738 -0.82719831 -0.48357632 -22.97752 0 480700 -22.977521 -22.977521 -0.29866093 -0.35643063 0.023932407 -0.56348458 -22.977521 0 480800 -22.977521 -22.977521 -0.044185376 0.089537493 -0.06222579 -0.15986783 -22.977521 0 480900 -22.977521 -22.977521 -0.0035287421 -0.0033600568 -0.0034467369 -0.0037794327 -22.977521 0 480950 -22.977521 -22.977521 -0.00037367886 0.0028968898 0.0011809142 -0.0051988405 -22.977521 0 Loop time of 1.55069 on 1 procs for 499 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 = -22.9760114507 -22.9775206638 -22.9775206638 Force two-norm initial, final = 0.245126 6.44801e-06 Force max component initial, final = 0.234341 5.38546e-06 Final line search alpha, max atom move = 1 5.38546e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2359 | 1.2359 | 1.2359 | 0.0 | 79.70 Neigh | 0.069178 | 0.069178 | 0.069178 | 0.0 | 4.46 Comm | 0.049378 | 0.049378 | 0.049378 | 0.0 | 3.18 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.04 Other | | 0.1954 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59694 ave 59694 max 59694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59694 Ave neighs/atom = 514.603 Neighbor list builds = 31 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480950 -22.971421 -22.971421 30.084118 6.7705386 -7.7508175 91.232633 -22.971421 0 481000 -22.971673 -22.971673 -0.56457573 -2.1779253 -0.53212718 1.0163253 -22.971673 0 481100 -22.971681 -22.971681 -0.16710034 -0.47514641 0.016215174 -0.04236978 -22.971681 0 481200 -22.971681 -22.971681 -0.079814032 -0.018903654 -0.12652062 -0.094017825 -22.971681 0 481300 -22.971681 -22.971681 -0.012852959 -0.02028657 -0.013228334 -0.0050439728 -22.971681 0 481400 -22.971681 -22.971681 -4.6967022e-05 1.0822976e-07 -2.9672258e-05 -0.00011133704 -22.971681 0 481500 -22.971681 -22.971681 1.4543624e-08 3.5299792e-08 -2.8177477e-08 3.6508557e-08 -22.971681 0 481600 -22.971681 -22.971681 -2.0063203e-08 -1.0074661e-08 -1.7747161e-08 -3.2367789e-08 -22.971681 0 481700 -22.971681 -22.971681 -5.1128829e-10 3.0223176e-09 -2.9193757e-09 -1.6368067e-09 -22.971681 0 481743 -22.971681 -22.971681 1.3262228e-10 -1.9670629e-10 5.8627039e-10 8.3027509e-12 -22.971681 0 Loop time of 2.23266 on 1 procs for 793 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 = -22.9714207744 -22.971680918 -22.971680918 Force two-norm initial, final = 0.0990887 1.21164e-12 Force max component initial, final = 0.0945572 6.07773e-13 Final line search alpha, max atom move = 1 6.07773e-13 Iterations, force evaluations = 793 1585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8331 | 1.8331 | 1.8331 | 0.0 | 82.10 Neigh | 0.028531 | 0.028531 | 0.028531 | 0.0 | 1.28 Comm | 0.092964 | 0.092964 | 0.092964 | 0.0 | 4.16 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.05 Other | | 0.2769 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59654 ave 59654 max 59654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59654 Ave neighs/atom = 514.259 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 : 481743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481743 -22.957136 -22.957136 72.128096 -14.542873 9.4641632 221.463 -22.957136 0 481800 -22.958511 -22.958511 0.83091978 2.3690696 4.7163569 -4.5926671 -22.958511 0 481900 -22.958539 -22.958539 0.12614143 0.081132071 -0.49691059 0.79420281 -22.958539 0 482000 -22.958539 -22.958539 0.48542108 0.14322203 1.1454302 0.16761103 -22.958539 0 482100 -22.95854 -22.95854 0.051529798 -0.2568824 0.61934018 -0.20786839 -22.95854 0 482200 -22.95854 -22.95854 -0.0053776873 -0.021730703 0.087755338 -0.082157697 -22.95854 0 482300 -22.95854 -22.95854 -0.040189944 0.0076125087 -0.16327345 0.035091108 -22.95854 0 482400 -22.95854 -22.95854 -0.01178918 -0.029273832 -0.0068023821 0.0007086745 -22.95854 0 482487 -22.95854 -22.95854 4.4521588e-06 1.1038663e-05 1.8393262e-06 4.7848712e-07 -22.95854 0 Loop time of 2.21789 on 1 procs for 744 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9571361627 -22.9585401697 -22.9585401697 Force two-norm initial, final = 0.239626 2.43082e-07 Force max component initial, final = 0.22958 6.61437e-08 Final line search alpha, max atom move = 0.5 3.30719e-08 Iterations, force evaluations = 744 1487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7626 | 1.7626 | 1.7626 | 0.0 | 79.47 Neigh | 0.10166 | 0.10166 | 0.10166 | 0.0 | 4.58 Comm | 0.086842 | 0.086842 | 0.086842 | 0.0 | 3.92 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.04 Other | | 0.2658 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59638 ave 59638 max 59638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59638 Ave neighs/atom = 514.121 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 : 482487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482487 -22.945955 -22.945955 62.734334 -15.161345 8.4667869 194.89756 -22.945955 0 482500 -22.946845 -22.946845 10.8203 12.856793 -0.49147791 20.095584 -22.946845 0 482600 -22.947052 -22.947052 -3.2027594 -5.3151023 -3.8340335 -0.45914257 -22.947052 0 482700 -22.947057 -22.947057 -0.25338469 0.78866394 -1.4490378 -0.099780237 -22.947057 0 482800 -22.947057 -22.947057 -0.10135289 -0.17014421 -0.13090637 -0.0030080744 -22.947057 0 482900 -22.947058 -22.947058 0.033286773 0.17402832 0.0055965063 -0.079764511 -22.947058 0 483000 -22.947058 -22.947058 0.0058209885 0.032776545 -0.006150526 -0.0091630532 -22.947058 0 483100 -22.947058 -22.947058 0.021021105 0.029022854 0.043127796 -0.0090873336 -22.947058 0 483200 -22.947058 -22.947058 0.0030398594 0.0069390656 -0.0041992083 0.0063797209 -22.947058 0 483300 -22.947058 -22.947058 -0.0017783349 -0.003148966 0.00023990716 -0.0024259457 -22.947058 0 483400 -22.947058 -22.947058 0.00011212361 0.00011397319 0.00014525305 7.7144576e-05 -22.947058 0 483500 -22.947058 -22.947058 -1.2360299e-05 -5.9325605e-06 -2.8373673e-05 -2.774665e-06 -22.947058 0 483600 -22.947058 -22.947058 -1.5914429e-07 3.9799731e-07 1.1990086e-07 -9.9533105e-07 -22.947058 0 483700 -22.947058 -22.947058 7.9342639e-08 4.5149059e-08 5.2177068e-08 1.4070179e-07 -22.947058 0 483711 -22.947058 -22.947058 -9.0611707e-08 -1.3795042e-07 -1.6534993e-07 3.1465227e-08 -22.947058 0 Loop time of 3.62584 on 1 procs for 1224 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 = -22.9459547173 -22.947057518 -22.947057518 Force two-norm initial, final = 0.211072 2.37621e-10 Force max component initial, final = 0.202138 1.71558e-10 Final line search alpha, max atom move = 1 1.71558e-10 Iterations, force evaluations = 1224 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9786 | 2.9786 | 2.9786 | 0.0 | 82.15 Neigh | 0.061169 | 0.061169 | 0.061169 | 0.0 | 1.69 Comm | 0.091079 | 0.091079 | 0.091079 | 0.0 | 2.51 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.01 Modify | 0.0013931 | 0.0013931 | 0.0013931 | 0.0 | 0.04 Other | | 0.4933 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59622 ave 59622 max 59622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59622 Ave neighs/atom = 513.983 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 : 483711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483711 -22.936583 -22.936583 52.802245 -14.67249 7.9083356 165.17089 -22.936583 0 483800 -22.937375 -22.937375 -0.22234921 -0.20787894 -0.18092116 -0.27824753 -22.937375 0 483900 -22.93738 -22.93738 0.084872962 -0.058093232 0.10328295 0.20942916 -22.93738 0 484000 -22.93738 -22.93738 0.14653029 -0.031725631 0.21212352 0.25919296 -22.93738 0 484100 -22.93738 -22.93738 0.00068386239 0.0045116025 -0.0058574553 0.0033974399 -22.93738 0 484200 -22.93738 -22.93738 1.8473778e-05 -5.7319316e-05 8.2557051e-05 3.0183598e-05 -22.93738 0 484300 -22.93738 -22.93738 3.6752453e-07 -1.6212122e-06 3.7220885e-06 -9.9830267e-07 -22.93738 0 484400 -22.93738 -22.93738 2.8059233e-08 1.1701402e-07 -1.2817155e-07 9.5335226e-08 -22.93738 0 484428 -22.93738 -22.93738 -5.8156134e-10 -6.8116643e-09 7.2081467e-09 -2.1411664e-09 -22.93738 0 Loop time of 2.19264 on 1 procs for 717 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9365829432 -22.9373804971 -22.9373804971 Force two-norm initial, final = 0.179036 6.39108e-11 Force max component initial, final = 0.171381 1.38361e-11 Final line search alpha, max atom move = 0.5 6.91806e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8565 | 1.8565 | 1.8565 | 0.0 | 84.67 Neigh | 0.049639 | 0.049639 | 0.049639 | 0.0 | 2.26 Comm | 0.053389 | 0.053389 | 0.053389 | 0.0 | 2.43 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.04 Other | | 0.2321 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59590 ave 59590 max 59590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59590 Ave neighs/atom = 513.707 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 : 484428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484428 -22.929003 -22.929003 42.977428 -12.365195 6.1871079 135.11037 -22.929003 0 484500 -22.929533 -22.929533 0.98935341 1.3334616 0.64951863 0.98508 -22.929533 0 484600 -22.929538 -22.929538 0.099415721 0.24513088 0.33735331 -0.28423702 -22.929538 0 484700 -22.929539 -22.929539 -0.16666361 -0.080424379 0.045943136 -0.4655096 -22.929539 0 484800 -22.929539 -22.929539 0.012474996 0.0050064303 0.0062381404 0.026180419 -22.929539 0 484900 -22.929539 -22.929539 -3.3791529e-05 0.00025517971 -5.1131023e-05 -0.00030542328 -22.929539 0 485000 -22.929539 -22.929539 -2.3172004e-06 1.1617257e-06 -3.4647559e-06 -4.6485709e-06 -22.929539 0 485100 -22.929539 -22.929539 -3.6801862e-07 -4.348856e-07 -2.560009e-07 -4.1316936e-07 -22.929539 0 485134 -22.929539 -22.929539 -3.3418734e-10 -5.1384729e-10 5.2198807e-10 -1.0107028e-09 -22.929539 0 Loop time of 1.92704 on 1 procs for 706 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9290025643 -22.9295388668 -22.9295388668 Force two-norm initial, final = 0.14638 9.0982e-12 Force max component initial, final = 0.140242 1.996e-12 Final line search alpha, max atom move = 0.5 9.97999e-13 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5995 | 1.5995 | 1.5995 | 0.0 | 83.00 Neigh | 0.039004 | 0.039004 | 0.039004 | 0.0 | 2.02 Comm | 0.084726 | 0.084726 | 0.084726 | 0.0 | 4.40 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.04 Other | | 0.2028 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59556 ave 59556 max 59556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59556 Ave neighs/atom = 513.414 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 : 485134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485134 -22.923183 -22.923183 33.078022 -9.6058609 4.8145908 104.02534 -22.923183 0 485200 -22.923498 -22.923498 -3.622023 1.8931433 7.2370951 -19.996307 -22.923498 0 485300 -22.923504 -22.923504 -0.3606 -0.33345494 -0.29358603 -0.45475902 -22.923504 0 485400 -22.923504 -22.923504 0.048786007 -0.089419938 0.091352705 0.14442525 -22.923504 0 485500 -22.923504 -22.923504 -0.058375907 -0.06367922 -0.063254523 -0.04819398 -22.923504 0 485600 -22.923504 -22.923504 0.00090411729 0.0014410141 0.0002679694 0.0010033684 -22.923504 0 485700 -22.923504 -22.923504 -4.7960447e-05 -3.7363717e-05 -4.2979999e-05 -6.3537625e-05 -22.923504 0 485800 -22.923504 -22.923504 2.0168322e-07 1.9196022e-07 1.8840903e-07 2.2468042e-07 -22.923504 0 485900 -22.923504 -22.923504 8.4659838e-10 2.9783336e-09 8.8025672e-09 -9.2411057e-09 -22.923504 0 485933 -22.923504 -22.923504 -6.2729945e-09 -3.8745151e-09 2.8640952e-09 -1.7808564e-08 -22.923504 0 Loop time of 1.99168 on 1 procs for 799 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 = -22.9231827935 -22.9235041022 -22.9235041022 Force two-norm initial, final = 0.112684 1.92395e-11 Force max component initial, final = 0.10801 1.84908e-11 Final line search alpha, max atom move = 1 1.84908e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6685 | 1.6685 | 1.6685 | 0.0 | 83.77 Neigh | 0.041523 | 0.041523 | 0.041523 | 0.0 | 2.08 Comm | 0.068074 | 0.068074 | 0.068074 | 0.0 | 3.42 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.05 Other | | 0.2123 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59552 ave 59552 max 59552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59552 Ave neighs/atom = 513.379 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 : 485933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485933 -22.919077 -22.919077 22.381883 -8.8753056 3.0139188 73.007036 -22.919077 0 486000 -22.919234 -22.919234 -0.35729324 -1.713233 -0.065169378 0.70652267 -22.919234 0 486100 -22.919238 -22.919238 -0.034303262 -0.38422303 -0.045048614 0.32636186 -22.919238 0 486200 -22.919238 -22.919238 0.10983995 -0.15407182 0.099155402 0.38443628 -22.919238 0 486300 -22.919238 -22.919238 0.0042711869 -0.0037959938 0.02771783 -0.011108275 -22.919238 0 486400 -22.919238 -22.919238 0.0016735782 -0.00021325616 -0.0052933613 0.010527352 -22.919238 0 486411 -22.919238 -22.919238 -0.009827203 -0.0067145648 -0.016691556 -0.0060754886 -22.919238 0 Loop time of 0.767517 on 1 procs for 478 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 = -22.9190767063 -22.9192377512 -22.9192377512 Force two-norm initial, final = 0.0792948 1.97429e-05 Force max component initial, final = 0.0758224 1.73379e-05 Final line search alpha, max atom move = 1 1.73379e-05 Iterations, force evaluations = 478 955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64274 | 0.64274 | 0.64274 | 0.0 | 83.74 Neigh | 0.011192 | 0.011192 | 0.011192 | 0.0 | 1.46 Comm | 0.030049 | 0.030049 | 0.030049 | 0.0 | 3.92 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.08 Other | | 0.08277 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59456 ave 59456 max 59456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59456 Ave neighs/atom = 512.552 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 : 486411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486411 -22.916636 -22.916636 14.538442 -3.2065333 2.3465489 44.47531 -22.916636 0 486500 -22.916695 -22.916695 0.17667889 0.81995237 0.33299833 -0.62291402 -22.916695 0 486600 -22.916695 -22.916695 0.050602167 0.15567885 -0.08459174 0.080719392 -22.916695 0 486700 -22.916695 -22.916695 0.042771769 -0.06339975 -0.05263273 0.24434779 -22.916695 0 486800 -22.916695 -22.916695 -0.00098682294 -0.00097143911 -0.0020163939 2.7364165e-05 -22.916695 0 486900 -22.916695 -22.916695 -1.8241329e-05 -2.7500498e-05 0.00012563881 -0.0001528623 -22.916695 0 487000 -22.916695 -22.916695 2.5827814e-06 2.924031e-06 2.7079314e-06 2.1163817e-06 -22.916695 0 487023 -22.916695 -22.916695 3.7319325e-06 4.158166e-06 3.4887315e-06 3.5489001e-06 -22.916695 0 Loop time of 1.28592 on 1 procs for 612 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 = -22.9166363671 -22.9166952226 -22.9166952226 Force two-norm initial, final = 0.0480367 8.27511e-09 Force max component initial, final = 0.0461984 4.31976e-09 Final line search alpha, max atom move = 1 4.31976e-09 Iterations, force evaluations = 612 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0575 | 1.0575 | 1.0575 | 0.0 | 82.24 Neigh | 0.020659 | 0.020659 | 0.020659 | 0.0 | 1.61 Comm | 0.073703 | 0.073703 | 0.073703 | 0.0 | 5.73 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.07 Other | | 0.1329 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59464 ave 59464 max 59464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59464 Ave neighs/atom = 512.621 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 : 487023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487023 -22.915848 -22.915848 4.132529 -1.6653165 0.50987571 13.553028 -22.915848 0 487100 -22.915854 -22.915854 0.07899328 0.13275094 -0.092579493 0.19680839 -22.915854 0 487200 -22.915854 -22.915854 0.0030521665 0.0083474063 -0.0040231795 0.0048322728 -22.915854 0 487300 -22.915854 -22.915854 1.2160588e-05 9.5913067e-06 2.466946e-05 2.2209977e-06 -22.915854 0 487400 -22.915854 -22.915854 3.0374675e-07 2.8477602e-06 -7.6829292e-07 -1.168227e-06 -22.915854 0 487500 -22.915854 -22.915854 -6.7662236e-08 -1.1587255e-07 -4.0086582e-08 -4.7027581e-08 -22.915854 0 487600 -22.915854 -22.915854 2.4387624e-11 -1.5618159e-10 6.4609293e-10 -4.1674847e-10 -22.915854 0 487614 -22.915854 -22.915854 1.8822432e-09 3.1702919e-09 7.341477e-10 1.7422899e-09 -22.915854 0 Loop time of 1.58753 on 1 procs for 591 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 = -22.9158479259 -22.9158540927 -22.9158540927 Force two-norm initial, final = 0.0147716 3.98552e-12 Force max component initial, final = 0.0140797 3.2936e-12 Final line search alpha, max atom move = 1 3.2936e-12 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3374 | 1.3374 | 1.3374 | 0.0 | 84.25 Neigh | 0.0046523 | 0.0046523 | 0.0046523 | 0.0 | 0.29 Comm | 0.096064 | 0.096064 | 0.096064 | 0.0 | 6.05 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.05 Other | | 0.1484 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59464 ave 59464 max 59464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59464 Ave neighs/atom = 512.621 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 : 487614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487614 -22.916697 -22.916697 -4.2165863 1.7512924 -0.63868179 -13.762369 -22.916697 0 487700 -22.916703 -22.916703 0.013340498 0.14218252 -0.33265996 0.23049893 -22.916703 0 487800 -22.916703 -22.916703 -0.014254632 0.028536796 -0.076442989 0.0051422977 -22.916703 0 487900 -22.916703 -22.916703 -0.062906657 -0.094589245 -0.08057707 -0.013553656 -22.916703 0 488000 -22.916703 -22.916703 -0.0002553026 0.00053780024 -0.00022945938 -0.0010742487 -22.916703 0 488100 -22.916703 -22.916703 -3.4568011e-05 -1.4036135e-05 2.0941249e-05 -0.00011060915 -22.916703 0 488200 -22.916703 -22.916703 5.9795883e-07 2.313361e-07 1.3057183e-06 2.5682211e-07 -22.916703 0 488273 -22.916703 -22.916703 -7.8854861e-10 -5.3918836e-09 2.8157832e-09 2.1045458e-10 -22.916703 0 Loop time of 1.63374 on 1 procs for 659 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 = -22.9166968491 -22.916702919 -22.916702919 Force two-norm initial, final = 0.0149643 7.18855e-12 Force max component initial, final = 0.0142976 5.60137e-12 Final line search alpha, max atom move = 1 5.60137e-12 Iterations, force evaluations = 659 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3947 | 1.3947 | 1.3947 | 0.0 | 85.37 Neigh | 0.002336 | 0.002336 | 0.002336 | 0.0 | 0.14 Comm | 0.071048 | 0.071048 | 0.071048 | 0.0 | 4.35 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.06 Other | | 0.1645 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59464 ave 59464 max 59464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59464 Ave neighs/atom = 512.621 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488273 -22.919193 -22.919193 -12.713483 4.612939 -1.4838997 -41.269487 -22.919193 0 488300 -22.919243 -22.919243 0.36291188 -0.45095083 0.025959753 1.5137267 -22.919243 0 488400 -22.919248 -22.919248 0.31849451 0.69759621 0.25266957 0.0052177511 -22.919248 0 488500 -22.919248 -22.919248 0.097803127 0.15484205 -0.011041159 0.14960849 -22.919248 0 488600 -22.919248 -22.919248 0.016253166 0.036648897 -0.0025369499 0.01464755 -22.919248 0 488700 -22.919248 -22.919248 0.0032002318 0.0013661552 0.0061276626 0.0021068776 -22.919248 0 488732 -22.919248 -22.919248 0.00078246533 0.00086819429 0.0016725373 -0.00019333557 -22.919248 0 Loop time of 0.933185 on 1 procs for 459 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 = -22.9191927807 -22.9192479667 -22.9192479667 Force two-norm initial, final = 0.0447614 2.25237e-06 Force max component initial, final = 0.0428731 1.73736e-06 Final line search alpha, max atom move = 1 1.73736e-06 Iterations, force evaluations = 459 917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7807 | 0.7807 | 0.7807 | 0.0 | 83.66 Neigh | 0.018603 | 0.018603 | 0.018603 | 0.0 | 1.99 Comm | 0.054971 | 0.054971 | 0.054971 | 0.0 | 5.89 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.06 Other | | 0.07826 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59496 ave 59496 max 59496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59496 Ave neighs/atom = 512.897 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 : 488732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488732 -22.923358 -22.923358 -21.218044 7.4883705 -2.8629654 -68.279537 -22.923358 0 488800 -22.923509 -22.923509 -0.44605132 -0.52365123 -0.37560538 -0.43889736 -22.923509 0 488900 -22.923511 -22.923511 -0.013452105 0.20747075 0.023042945 -0.27087001 -22.923511 0 489000 -22.923511 -22.923511 -0.19040685 -0.1083927 -0.28381809 -0.17900976 -22.923511 0 489100 -22.923511 -22.923511 0.13443838 0.21820608 0.32978887 -0.1446798 -22.923511 0 489200 -22.923511 -22.923511 0.0018689251 0.0041464693 0.0014556641 4.6418281e-06 -22.923511 0 489300 -22.923511 -22.923511 0.0021436464 0.0027132894 0.00034725145 0.0033703984 -22.923511 0 489400 -22.923511 -22.923511 -6.4852321e-07 -1.5915083e-05 5.1261253e-06 8.843388e-06 -22.923511 0 489438 -22.923511 -22.923511 -3.4625662e-07 1.1011405e-06 -1.6697712e-06 -4.7013918e-07 -22.923511 0 Loop time of 1.60516 on 1 procs for 706 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9233578181 -22.9235111955 -22.9235111955 Force two-norm initial, final = 0.0740432 5.03091e-08 Force max component initial, final = 0.0709253 1.0061e-08 Final line search alpha, max atom move = 0.5 5.03051e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3901 | 1.3901 | 1.3901 | 0.0 | 86.60 Neigh | 0.013879 | 0.013879 | 0.013879 | 0.0 | 0.86 Comm | 0.040879 | 0.040879 | 0.040879 | 0.0 | 2.55 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.05 Other | | 0.1592 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59592 ave 59592 max 59592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59592 Ave neighs/atom = 513.724 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 : 489438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489438 -22.929234 -22.929234 -30.126707 8.4329649 -4.3168124 -94.496275 -22.929234 0 489500 -22.929529 -22.929529 -0.69236508 -0.48831452 -0.57473671 -1.014044 -22.929529 0 489600 -22.929534 -22.929534 0.42467102 0.27444329 0.28323334 0.71633643 -22.929534 0 489700 -22.929534 -22.929534 -0.0012527523 -0.0028494219 -0.0025256635 0.0016168284 -22.929534 0 489800 -22.929534 -22.929534 0.00012519032 -9.750674e-05 0.00020929595 0.00026378175 -22.929534 0 489900 -22.929534 -22.929534 6.520818e-06 -2.0770495e-05 1.6469304e-05 2.3863645e-05 -22.929534 0 490000 -22.929534 -22.929534 1.3642474e-07 1.480988e-07 2.6727251e-08 2.3444817e-07 -22.929534 0 490055 -22.929534 -22.929534 -4.8676393e-11 -1.0562845e-09 2.3870989e-09 -1.4768436e-09 -22.929534 0 Loop time of 1.50309 on 1 procs for 617 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 = -22.9292340989 -22.9295340646 -22.9295340646 Force two-norm initial, final = 0.102313 6.33024e-12 Force max component initial, final = 0.0981409 2.47861e-12 Final line search alpha, max atom move = 1 2.47861e-12 Iterations, force evaluations = 617 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2367 | 1.2367 | 1.2367 | 0.0 | 82.28 Neigh | 0.039404 | 0.039404 | 0.039404 | 0.0 | 2.62 Comm | 0.059951 | 0.059951 | 0.059951 | 0.0 | 3.99 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.06 Other | | 0.166 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59599 ave 59599 max 59599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59599 Ave neighs/atom = 513.784 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 : 490055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490055 -22.936869 -22.936869 -38.157357 10.588688 -5.3866639 -119.67409 -22.936869 0 490100 -22.937336 -22.937336 1.0146548 3.3331878 4.43807 -4.7272933 -22.937336 0 490200 -22.937359 -22.937359 -0.62866814 -1.3862343 -0.10574264 -0.39402746 -22.937359 0 490300 -22.937361 -22.937361 -0.063760761 -0.096400883 -0.004752024 -0.090129376 -22.937361 0 490400 -22.937361 -22.937361 0.0075141074 -0.0066160518 0.012733462 0.016424912 -22.937361 0 490500 -22.937361 -22.937361 0.00084127915 0.0016328543 -0.00039701499 0.0012879981 -22.937361 0 490600 -22.937361 -22.937361 0.00014652927 0.00011784698 0.0002366549 8.5085939e-05 -22.937361 0 490700 -22.937361 -22.937361 4.4984205e-05 3.4651842e-05 7.910339e-07 9.9509738e-05 -22.937361 0 490767 -22.937361 -22.937361 7.5093615e-09 9.1459275e-08 3.5161077e-07 -4.2054196e-07 -22.937361 0 Loop time of 1.78508 on 1 procs for 712 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9368689781 -22.9373605697 -22.9373605697 Force two-norm initial, final = 0.129587 1.53673e-08 Force max component initial, final = 0.124259 3.38428e-09 Final line search alpha, max atom move = 0.5 1.69214e-09 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5169 | 1.5169 | 1.5169 | 0.0 | 84.97 Neigh | 0.038039 | 0.038039 | 0.038039 | 0.0 | 2.13 Comm | 0.061623 | 0.061623 | 0.061623 | 0.0 | 3.45 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.05 Other | | 0.1674 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 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 : 490767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490767 -22.946294 -22.946294 -46.812184 11.405242 -7.4855976 -144.3562 -22.946294 0 490800 -22.94697 -22.94697 -2.7566774 0.15338315 -2.2323189 -6.1910965 -22.94697 0 490900 -22.947017 -22.947017 1.4081636 1.6244609 0.89299454 1.7070353 -22.947017 0 491000 -22.947019 -22.947019 0.52362123 -0.0053669132 2.6479321 -1.0717015 -22.947019 0 491100 -22.94702 -22.94702 -0.19063433 0.060273938 -0.45876993 -0.17340699 -22.94702 0 491200 -22.94702 -22.94702 0.011602615 0.0035977797 0.025690937 0.0055191274 -22.94702 0 491232 -22.94702 -22.94702 -9.5728309e-05 -0.00012472538 -3.3892891e-05 -0.00012856666 -22.94702 0 Loop time of 0.871429 on 1 procs for 465 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9462935096 -22.9470201325 -22.9470201325 Force two-norm initial, final = 0.156233 3.90542e-07 Force max component initial, final = 0.14984 1.33452e-07 Final line search alpha, max atom move = 0.5 6.67258e-08 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6937 | 0.6937 | 0.6937 | 0.0 | 79.60 Neigh | 0.069287 | 0.069287 | 0.069287 | 0.0 | 7.95 Comm | 0.028006 | 0.028006 | 0.028006 | 0.0 | 3.21 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.06 Other | | 0.07971 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 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 : 491232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491232 -22.957503 -22.957503 -53.886444 11.710657 -7.9096523 -165.46034 -22.957503 0 491300 -22.958466 -22.958466 -1.5827213 -0.058702056 -1.4752323 -3.2142296 -22.958466 0 491400 -22.958489 -22.958489 0.70777154 1.3159869 0.11644608 0.69088164 -22.958489 0 491500 -22.958489 -22.958489 -0.081102897 -0.28170169 -0.066847447 0.10524044 -22.958489 0 491587 -22.958489 -22.958489 3.7200399e-07 -9.6189198e-05 7.8327342e-05 1.8977868e-05 -22.958489 0 Loop time of 0.937429 on 1 procs for 355 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9575030412 -22.9584890785 -22.9584890785 Force two-norm initial, final = 0.179044 1.42723e-06 Force max component initial, final = 0.171681 3.31339e-07 Final line search alpha, max atom move = 0.5 1.6567e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71702 | 0.71702 | 0.71702 | 0.0 | 76.49 Neigh | 0.030903 | 0.030903 | 0.030903 | 0.0 | 3.30 Comm | 0.035535 | 0.035535 | 0.035535 | 0.0 | 3.79 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.05 Other | | 0.1534 | | | 16.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 491587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491587 -22.97036 -22.97036 -60.093961 11.518735 -7.6705689 -184.13005 -22.97036 0 491600 -22.971342 -22.971342 11.756258 5.8314991 17.520926 11.91635 -22.971342 0 491700 -22.971592 -22.971592 0.49708119 -1.4855752 2.5222209 0.45459782 -22.971592 0 491800 -22.971594 -22.971594 -0.064689673 0.099396738 -0.40536793 0.11190217 -22.971594 0 491900 -22.971594 -22.971594 0.18108329 0.31115423 0.14670639 0.085389244 -22.971594 0 492000 -22.971594 -22.971594 0.0022978895 0.017232676 0.013340873 -0.023679881 -22.971594 0 492100 -22.971594 -22.971594 0.00035295139 0.00066868075 0.00067754412 -0.00028737071 -22.971594 0 492200 -22.971594 -22.971594 0.00051454725 0.00050956568 0.00046038782 0.00057368826 -22.971594 0 492222 -22.971594 -22.971594 -4.1921558e-05 -9.4246904e-06 -1.9157614e-05 -9.7182369e-05 -22.971594 0 Loop time of 1.5291 on 1 procs for 635 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9703599656 -22.9715937702 -22.9715937702 Force two-norm initial, final = 0.199109 1.12596e-07 Force max component initial, final = 0.19097 1.00795e-07 Final line search alpha, max atom move = 1 1.00795e-07 Iterations, force evaluations = 635 1269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2471 | 1.2471 | 1.2471 | 0.0 | 81.55 Neigh | 0.070276 | 0.070276 | 0.070276 | 0.0 | 4.60 Comm | 0.063951 | 0.063951 | 0.063951 | 0.0 | 4.18 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.02 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.06 Other | | 0.1467 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 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 : 492222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492222 -22.984503 -22.984503 -63.80165 9.817431 -7.5864797 -193.6359 -22.984503 0 492300 -22.985891 -22.985891 -7.1916355 -16.290443 -9.4217219 4.1372581 -22.985891 0 492400 -22.985914 -22.985914 0.1671577 -0.33922384 0.3559175 0.48477944 -22.985914 0 492500 -22.985914 -22.985914 -0.063242766 -0.021479608 -0.087945443 -0.080303248 -22.985914 0 492577 -22.985914 -22.985914 -2.2531969e-06 -2.2942919e-05 -3.163868e-05 4.7822009e-05 -22.985914 0 Loop time of 1.13481 on 1 procs for 355 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9845033781 -22.9859140574 -22.9859140574 Force two-norm initial, final = 0.209483 6.01575e-07 Force max component initial, final = 0.200733 1.00808e-07 Final line search alpha, max atom move = 0.5 5.0404e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89796 | 0.89796 | 0.89796 | 0.0 | 79.13 Neigh | 0.073111 | 0.073111 | 0.073111 | 0.0 | 6.44 Comm | 0.054814 | 0.054814 | 0.054814 | 0.0 | 4.83 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.05 Other | | 0.1083 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 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 : 492577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492577 -22.99916 -22.99916 -65.786524 5.1430751 -7.0305052 -195.47214 -22.99916 0 492600 -23.000437 -23.000437 -19.251594 -7.1191737 -61.642379 11.006771 -23.000437 0 492700 -23.000605 -23.000605 -5.1382004 -3.4420645 -3.8368598 -8.1356768 -23.000605 0 492800 -23.000608 -23.000608 -0.05220956 0.03810174 -0.23620921 0.04147879 -23.000608 0 492900 -23.000608 -23.000608 0.047560264 -0.0084487945 0.049235576 0.10189401 -23.000608 0 493000 -23.000608 -23.000608 0.0029531469 -0.0022750026 0.012010749 -0.00087630528 -23.000608 0 493100 -23.000608 -23.000608 0.0029612155 0.0040828726 0.0019557489 0.002845025 -23.000608 0 493200 -23.000608 -23.000608 2.0598844e-06 -4.90413e-06 2.4424146e-06 8.6413686e-06 -23.000608 0 493295 -23.000608 -23.000608 1.7054242e-07 8.1689363e-08 1.2865417e-07 3.0128374e-07 -23.000608 0 Loop time of 1.43575 on 1 procs for 718 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9991595565 -23.0006079043 -23.0006079043 Force two-norm initial, final = 0.211273 1.16502e-09 Force max component initial, final = 0.202537 3.20276e-10 Final line search alpha, max atom move = 0.5 1.60138e-10 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1142 | 1.1142 | 1.1142 | 0.0 | 77.61 Neigh | 0.13695 | 0.13695 | 0.13695 | 0.0 | 9.54 Comm | 0.057943 | 0.057943 | 0.057943 | 0.0 | 4.04 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.06 Other | | 0.1256 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 493295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493295 -23.01306 -23.01306 -59.762838 1.0064655 -2.7059146 -177.58906 -23.01306 0 493300 -23.013854 -23.013854 -72.857947 -47.436273 -49.543504 -121.59406 -23.013854 0 493400 -23.014283 -23.014283 0.62565246 0.40229134 -0.05929905 1.5339651 -23.014283 0 493500 -23.014284 -23.014284 0.12614338 0.069275102 0.40441166 -0.095256635 -23.014284 0 493600 -23.014284 -23.014284 0.0064762141 0.011525993 0.0102702 -0.0023675512 -23.014284 0 493631 -23.014284 -23.014284 -0.0026959908 -0.0086001746 -0.0032839603 0.0037961625 -23.014284 0 Loop time of 1.02925 on 1 procs for 336 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 = -23.0130597956 -23.0142835886 -23.0142835886 Force two-norm initial, final = 0.192044 1.04513e-05 Force max component initial, final = 0.183918 8.90173e-06 Final line search alpha, max atom move = 1 8.90173e-06 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81584 | 0.81584 | 0.81584 | 0.0 | 79.27 Neigh | 0.050742 | 0.050742 | 0.050742 | 0.0 | 4.93 Comm | 0.037766 | 0.037766 | 0.037766 | 0.0 | 3.67 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.05 Other | | 0.1243 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 493631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493631 -23.024282 -23.024282 -47.213934 -5.2341747 2.3900394 -138.79767 -23.024282 0 493700 -23.02501 -23.02501 7.6058459 11.427184 5.324176 6.0661776 -23.02501 0 493800 -23.025024 -23.025024 0.38405637 0.36781388 -0.18462156 0.9689768 -23.025024 0 493900 -23.025025 -23.025025 -0.4615697 -0.44513317 -0.65912311 -0.28045281 -23.025025 0 494000 -23.025025 -23.025025 0.0046001148 0.0033715573 -0.014519859 0.024948646 -23.025025 0 494100 -23.025025 -23.025025 0.00022529731 0.0017300231 -0.001291532 0.0002374008 -23.025025 0 494200 -23.025025 -23.025025 3.5134799e-05 -6.5092979e-06 8.2145802e-05 2.9767892e-05 -23.025025 0 494300 -23.025025 -23.025025 6.1311114e-07 5.7494574e-07 6.2177583e-07 6.4261184e-07 -23.025025 0 494400 -23.025025 -23.025025 -9.2146177e-08 -5.3216519e-08 -8.6509752e-09 -2.1457104e-07 -23.025025 0 494500 -23.025025 -23.025025 -6.0067232e-09 -4.4378555e-09 -1.6540078e-09 -1.1928306e-08 -23.025025 0 494501 -23.025025 -23.025025 1.2731569e-08 -7.9642914e-09 3.1704344e-08 1.4454655e-08 -23.025025 0 Loop time of 1.93923 on 1 procs for 870 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 = -23.0242817339 -23.0250250707 -23.0250250707 Force two-norm initial, final = 0.150323 3.96183e-11 Force max component initial, final = 0.143682 3.28099e-11 Final line search alpha, max atom move = 1 3.28099e-11 Iterations, force evaluations = 870 1739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6039 | 1.6039 | 1.6039 | 0.0 | 82.71 Neigh | 0.0509 | 0.0509 | 0.0509 | 0.0 | 2.62 Comm | 0.053747 | 0.053747 | 0.053747 | 0.0 | 2.77 Output | 0.0074973 | 0.0074973 | 0.0074973 | 0.0 | 0.39 Modify | 0.001266 | 0.001266 | 0.001266 | 0.0 | 0.07 Other | | 0.2219 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 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 : 494501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494501 -23.030619 -23.030619 -27.060215 -12.8981 8.3688062 -76.651351 -23.030619 0 494600 -23.030838 -23.030838 0.13491207 0.59254421 0.001685707 -0.1894937 -23.030838 0 494700 -23.030838 -23.030838 0.00023708256 -0.011838145 -0.0097321671 0.02228156 -23.030838 0 494800 -23.030838 -23.030838 4.0740965e-05 0.00028524344 -0.00027664127 0.00011362073 -23.030838 0 494880 -23.030838 -23.030838 2.5162209e-06 -0.0001752838 3.4164302e-05 0.00014866816 -23.030838 0 Loop time of 0.989794 on 1 procs for 379 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 = -23.0306193986 -23.030838439 -23.030838439 Force two-norm initial, final = 0.0844626 2.42392e-07 Force max component initial, final = 0.0793235 1.81361e-07 Final line search alpha, max atom move = 1 1.81361e-07 Iterations, force evaluations = 379 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86503 | 0.86503 | 0.86503 | 0.0 | 87.39 Neigh | 0.0151 | 0.0151 | 0.0151 | 0.0 | 1.53 Comm | 0.022778 | 0.022778 | 0.022778 | 0.0 | 2.30 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.01 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.05 Other | | 0.08626 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 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 : 494880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494880 -23.030665 -23.030665 -0.041644986 -19.302181 16.292844 2.8844028 -23.030665 0 494900 -23.030666 -23.030666 -0.18947748 -0.45318602 -0.23272622 0.11747982 -23.030666 0 495000 -23.030667 -23.030667 0.0069139683 -0.0010853329 0.014481736 0.0073455018 -23.030667 0 495100 -23.030667 -23.030667 -0.001386136 0.0017591604 0.00032691021 -0.0062444786 -23.030667 0 495200 -23.030667 -23.030667 4.071456e-06 8.66581e-05 -0.00018998245 0.00011553871 -23.030667 0 495235 -23.030667 -23.030667 1.152367e-08 1.7497325e-07 -5.6301101e-08 -8.4101138e-08 -23.030667 0 Loop time of 0.632751 on 1 procs for 355 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0306647333 -23.0306665298 -23.0306665298 Force two-norm initial, final = 0.0263237 1.03192e-08 Force max component initial, final = 0.0199716 2.45527e-09 Final line search alpha, max atom move = 0.5 1.22764e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54278 | 0.54278 | 0.54278 | 0.0 | 85.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022397 | 0.022397 | 0.022397 | 0.0 | 3.54 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.08 Other | | 0.06694 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495235 -23.024806 -23.024806 26.404365 -25.27591 24.014306 80.474699 -23.024806 0 495300 -23.025027 -23.025027 2.8643581 1.960225 5.0189347 1.6139146 -23.025027 0 495400 -23.025032 -23.025032 0.092725346 0.23131159 0.043744213 0.0031202332 -23.025032 0 495500 -23.025032 -23.025032 -0.0072945973 -0.019256134 0.065399138 -0.068026796 -23.025032 0 495600 -23.025032 -23.025032 0.001793094 -0.034483756 -0.027973366 0.067836404 -23.025032 0 495700 -23.025032 -23.025032 0.01615959 0.028259791 0.019612547 0.00060643131 -23.025032 0 495800 -23.025032 -23.025032 -0.00037298855 0.00025947874 -0.00021370758 -0.0011647368 -23.025032 0 495900 -23.025032 -23.025032 3.2395887e-05 -0.00039587684 -1.9604841e-05 0.00051266934 -23.025032 0 495941 -23.025032 -23.025032 -5.7812766e-08 4.7271079e-07 -1.1537674e-06 5.0761832e-07 -23.025032 0 Loop time of 1.94443 on 1 procs for 706 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0248060886 -23.0250324761 -23.0250324761 Force two-norm initial, final = 0.0943418 4.61457e-08 Force max component initial, final = 0.0832658 9.29894e-09 Final line search alpha, max atom move = 0.5 4.64947e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6135 | 1.6135 | 1.6135 | 0.0 | 82.98 Neigh | 0.013715 | 0.013715 | 0.013715 | 0.0 | 0.71 Comm | 0.044851 | 0.044851 | 0.044851 | 0.0 | 2.31 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.01 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.05 Other | | 0.2711 | | | 13.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 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 : 495941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495941 -23.01501 -23.01501 47.473236 -26.197256 28.399401 140.21756 -23.01501 0 496000 -23.015635 -23.015635 -1.0992208 -6.5525998 11.328052 -8.0731144 -23.015635 0 496100 -23.015648 -23.015648 -0.57192976 -0.61335085 -0.28502421 -0.81741422 -23.015648 0 496200 -23.015648 -23.015648 0.040086312 0.16874837 -0.049727615 0.0012381787 -23.015648 0 496300 -23.015648 -23.015648 0.45749043 0.52674632 0.4214971 0.42422785 -23.015648 0 496400 -23.015648 -23.015648 0.00015932239 -0.0099441112 0.0035085187 0.0069135596 -23.015648 0 496500 -23.015648 -23.015648 -0.00080229458 -0.00077999115 -0.00041006617 -0.0012168264 -23.015648 0 496532 -23.015648 -23.015648 1.3504285e-05 -7.6422305e-05 -5.3599677e-05 0.00017053484 -23.015648 0 Loop time of 1.14953 on 1 procs for 591 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 = -23.0150103233 -23.0156484743 -23.0156484743 Force two-norm initial, final = 0.156829 3.46846e-07 Force max component initial, final = 0.145104 1.76465e-07 Final line search alpha, max atom move = 1 1.76465e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91886 | 0.91886 | 0.91886 | 0.0 | 79.93 Neigh | 0.066212 | 0.066212 | 0.066212 | 0.0 | 5.76 Comm | 0.043114 | 0.043114 | 0.043114 | 0.0 | 3.75 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.08 Other | | 0.1202 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 31 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 : 496532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496532 -23.003612 -23.003612 57.123478 -27.206565 29.016551 169.56045 -23.003612 0 496600 -23.00449 -23.00449 -1.518652 9.9260943 -1.7682596 -12.713791 -23.00449 0 496700 -23.00451 -23.00451 1.0043265 1.2003768 0.69967906 1.1129237 -23.00451 0 496800 -23.004517 -23.004517 -0.023038399 0.028427251 0.014543347 -0.11208579 -23.004517 0 496900 -23.004517 -23.004517 0.00057674141 -0.00021782138 0.0019139068 3.4138814e-05 -23.004517 0 497000 -23.004517 -23.004517 -0.0024810675 -0.0060571685 0.0056411188 -0.0070271528 -23.004517 0 497100 -23.004517 -23.004517 0.00010530155 9.0579675e-05 0.00012124647 0.00010407851 -23.004517 0 497200 -23.004517 -23.004517 7.4908845e-07 3.3580961e-06 -3.5248331e-05 3.41375e-05 -23.004517 0 497300 -23.004517 -23.004517 2.8142589e-07 -2.2848119e-06 5.7582278e-06 -2.6291382e-06 -23.004517 0 497324 -23.004517 -23.004517 3.0554833e-08 1.6638799e-07 -1.3522841e-08 -6.1200647e-08 -23.004517 0 Loop time of 2.39996 on 1 procs for 792 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0036120037 -23.0045170697 -23.0045170697 Force two-norm initial, final = 0.187965 3.86926e-10 Force max component initial, final = 0.175519 1.72322e-10 Final line search alpha, max atom move = 0.5 8.61608e-11 Iterations, force evaluations = 792 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8348 | 1.8348 | 1.8348 | 0.0 | 76.45 Neigh | 0.12366 | 0.12366 | 0.12366 | 0.0 | 5.15 Comm | 0.071875 | 0.071875 | 0.071875 | 0.0 | 2.99 Output | 0.013505 | 0.013505 | 0.013505 | 0.0 | 0.56 Modify | 0.0015459 | 0.0015459 | 0.0015459 | 0.0 | 0.06 Other | | 0.3546 | | | 14.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 33 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 : 497324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497324 -22.992239 -22.992239 59.300943 -25.223446 27.234939 175.89134 -22.992239 0 497400 -22.993182 -22.993182 -0.091019335 8.7832058 -1.6864425 -7.3698213 -22.993182 0 497500 -22.993189 -22.993189 -0.29722896 -1.1068828 -0.72972226 0.94491816 -22.993189 0 497600 -22.993191 -22.993191 0.16927852 0.44323054 0.90117831 -0.8365733 -22.993191 0 497700 -22.993192 -22.993192 0.025915742 0.12753123 0.019458741 -0.069242743 -22.993192 0 497800 -22.993192 -22.993192 -0.0016214605 -0.008119231 -0.00092525924 0.0041801088 -22.993192 0 497900 -22.993192 -22.993192 -0.0006798 0.00094754546 -0.001159382 -0.0018275634 -22.993192 0 497919 -22.993192 -22.993192 -0.00062461917 -0.00077674333 -0.0004640097 -0.00063310449 -22.993192 0 Loop time of 1.67765 on 1 procs for 595 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9922386446 -22.9931919911 -22.9931919911 Force two-norm initial, final = 0.19398 1.44506e-06 Force max component initial, final = 0.182135 8.04713e-07 Final line search alpha, max atom move = 1 8.04713e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3965 | 1.3965 | 1.3965 | 0.0 | 83.24 Neigh | 0.033821 | 0.033821 | 0.033821 | 0.0 | 2.02 Comm | 0.064024 | 0.064024 | 0.064024 | 0.0 | 3.82 Output | 0.017553 | 0.017553 | 0.017553 | 0.0 | 1.05 Modify | 0.0025072 | 0.0025072 | 0.0025072 | 0.0 | 0.15 Other | | 0.1632 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 31 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 : 497919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497919 -22.981879 -22.981879 55.486145 -22.996674 23.691674 165.76344 -22.981879 0 498000 -22.9827 -22.9827 -1.1716934 -0.47467911 -1.1235501 -1.916851 -22.9827 0 498100 -22.982711 -22.982711 -0.20798627 0.16171595 -0.9075221 0.12184735 -22.982711 0 498200 -22.982711 -22.982711 0.037215551 0.45870684 -0.0030912433 -0.34396895 -22.982711 0 498300 -22.982711 -22.982711 0.01126675 0.017469743 -0.00012841394 0.01645892 -22.982711 0 498400 -22.982711 -22.982711 0.00022340825 0.00065909563 -0.00036899599 0.0003801251 -22.982711 0 498500 -22.982711 -22.982711 0.00019807921 0.00015336886 0.00018033391 0.00026053487 -22.982711 0 498600 -22.982711 -22.982711 6.6957301e-07 -1.0291442e-06 4.7013837e-06 -1.6635205e-06 -22.982711 0 498700 -22.982711 -22.982711 4.9519914e-08 3.7309864e-08 5.3160182e-08 5.8089697e-08 -22.982711 0 498776 -22.982711 -22.982711 1.4807684e-10 2.2074445e-10 5.6315336e-11 1.6717072e-10 -22.982711 0 Loop time of 1.64654 on 1 procs for 857 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 = -22.9818794304 -22.9827108303 -22.9827108303 Force two-norm initial, final = 0.182272 7.93076e-13 Force max component initial, final = 0.171712 2.28768e-13 Final line search alpha, max atom move = 1 2.28768e-13 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3327 | 1.3327 | 1.3327 | 0.0 | 80.94 Neigh | 0.061571 | 0.061571 | 0.061571 | 0.0 | 3.74 Comm | 0.055625 | 0.055625 | 0.055625 | 0.0 | 3.38 Output | 0.0017607 | 0.0017607 | 0.0017607 | 0.0 | 0.11 Modify | 0.0023701 | 0.0023701 | 0.0023701 | 0.0 | 0.14 Other | | 0.1925 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 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 : 498776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498776 -22.972993 -22.972993 48.025461 -19.686329 19.847853 143.91486 -22.972993 0 498800 -22.973569 -22.973569 -8.3732346 -13.612711 -2.3227736 -9.1842189 -22.973569 0 498900 -22.973624 -22.973624 2.0454924 1.1056725 0.25133951 4.7794651 -22.973624 0 499000 -22.973625 -22.973625 0.16902726 0.11280161 0.24162216 0.152658 -22.973625 0 499100 -22.973625 -22.973625 0.00052973913 -0.0024148159 0.00098698521 0.0030170481 -22.973625 0 499151 -22.973625 -22.973625 -6.4229011e-06 1.3173808e-07 -1.3083515e-05 -6.3169267e-06 -22.973625 0 Loop time of 0.690872 on 1 procs for 375 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9729932926 -22.9736248 -22.9736248 Force two-norm initial, final = 0.158103 1.71216e-07 Force max component initial, final = 0.149132 3.02358e-08 Final line search alpha, max atom move = 0.5 1.51179e-08 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56399 | 0.56399 | 0.56399 | 0.0 | 81.63 Neigh | 0.028593 | 0.028593 | 0.028593 | 0.0 | 4.14 Comm | 0.025616 | 0.025616 | 0.025616 | 0.0 | 3.71 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.07 Other | | 0.07202 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 Neighbor list builds = 19 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 : 499151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499151 -22.965809 -22.965809 39.213167 -15.608401 15.702163 117.54574 -22.965809 0 499200 -22.966214 -22.966214 -2.9296576 -0.89480551 -10.070103 2.1759355 -22.966214 0 499300 -22.966232 -22.966232 -0.086877782 -0.16598069 -0.035018796 -0.059633854 -22.966232 0 499400 -22.966232 -22.966232 0.021623155 -0.097552339 0.093525058 0.068896746 -22.966232 0 499500 -22.966232 -22.966232 0.00021402779 -0.0012036752 0.0016448757 0.00020088291 -22.966232 0 499600 -22.966232 -22.966232 -0.00030052735 -0.0018858438 -0.0012138935 0.0021981553 -22.966232 0 499700 -22.966232 -22.966232 2.855964e-06 8.2095198e-06 2.5396192e-06 -2.1812468e-06 -22.966232 0 499800 -22.966232 -22.966232 -3.20316e-06 -2.9127574e-06 -3.3030408e-06 -3.3936819e-06 -22.966232 0 499869 -22.966232 -22.966232 -3.3333647e-08 -6.5735787e-08 -4.9907423e-08 1.5642268e-08 -22.966232 0 Loop time of 1.24735 on 1 procs for 718 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 = -22.9658090058 -22.9662321581 -22.9662321581 Force two-norm initial, final = 0.128961 9.7016e-11 Force max component initial, final = 0.121845 6.81613e-11 Final line search alpha, max atom move = 1 6.81613e-11 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0179 | 1.0179 | 1.0179 | 0.0 | 81.60 Neigh | 0.048117 | 0.048117 | 0.048117 | 0.0 | 3.86 Comm | 0.04726 | 0.04726 | 0.04726 | 0.0 | 3.79 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.07 Other | | 0.133 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 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 : 499869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499869 -22.960401 -22.960401 29.350726 -12.082083 11.495754 88.638507 -22.960401 0 499900 -22.960626 -22.960626 7.8075483 3.5180832 18.41781 1.4867513 -22.960626 0 500000 -22.960645 -22.960645 -0.04155151 -0.050762239 -0.001831213 -0.07206108 -22.960645 0 500100 -22.960645 -22.960645 0.0075787788 -0.034518096 0.053355466 0.0038989662 -22.960645 0 500200 -22.960645 -22.960645 0.0026301765 0.0072418897 0.005440933 -0.0047922932 -22.960645 0 500230 -22.960645 -22.960645 -0.00010936437 -5.2785846e-05 -4.4437013e-05 -0.00023087024 -22.960645 0 Loop time of 0.637429 on 1 procs for 361 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9604009272 -22.9606445908 -22.9606445908 Force two-norm initial, final = 0.0972171 7.77766e-07 Force max component initial, final = 0.0919051 2.39376e-07 Final line search alpha, max atom move = 0.5 1.19688e-07 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51872 | 0.51872 | 0.51872 | 0.0 | 81.38 Neigh | 0.025289 | 0.025289 | 0.025289 | 0.0 | 3.97 Comm | 0.023074 | 0.023074 | 0.023074 | 0.0 | 3.62 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.08 Other | | 0.06975 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 21 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500230 -22.956813 -22.956813 18.900011 -9.2367209 7.3523963 58.584357 -22.956813 0 500300 -22.956918 -22.956918 -0.49782179 0.13427625 -2.4663731 0.83863153 -22.956918 0 500400 -22.95692 -22.95692 0.54960224 0.53860858 0.95525607 0.15494206 -22.95692 0 500500 -22.956921 -22.956921 -0.051867754 -0.22082877 -0.33981233 0.40503785 -22.956921 0 500600 -22.956921 -22.956921 -0.037316 0.10937236 -0.246579 0.025258637 -22.956921 0 500699 -22.956921 -22.956921 9.6028903e-05 -1.9863318e-05 0.00033713271 -2.9182683e-05 -22.956921 0 Loop time of 0.801666 on 1 procs for 469 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 = -22.9568127552 -22.9569207042 -22.9569207042 Force two-norm initial, final = 0.0644078 6.17087e-07 Force max component initial, final = 0.0607559 3.49671e-07 Final line search alpha, max atom move = 1 3.49671e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67473 | 0.67473 | 0.67473 | 0.0 | 84.17 Neigh | 0.0092402 | 0.0092402 | 0.0092402 | 0.0 | 1.15 Comm | 0.028944 | 0.028944 | 0.028944 | 0.0 | 3.61 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.07 Other | | 0.08806 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59616 ave 59616 max 59616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59616 Ave neighs/atom = 513.931 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 : 500699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500699 -22.955043 -22.955043 9.9653643 -3.4790217 3.6607276 29.714387 -22.955043 0 500700 -22.955045 -22.955045 -6.1414914 -8.3099591 -6.3576309 -3.7568843 -22.955045 0 500800 -22.955071 -22.955071 -0.0052420267 0.0031364988 0.0016273691 -0.020489948 -22.955071 0 500900 -22.955071 -22.955071 -0.019021718 -0.023597732 -0.028351041 -0.0051163826 -22.955071 0 501000 -22.955071 -22.955071 0.00077650064 0.00044485821 0.00036056037 0.0015240833 -22.955071 0 501054 -22.955071 -22.955071 -3.744403e-07 6.365245e-07 -1.0546812e-06 -7.0516422e-07 -22.955071 0 Loop time of 0.893799 on 1 procs for 355 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9550431062 -22.9550708918 -22.9550708918 Force two-norm initial, final = 0.0324421 7.5764e-08 Force max component initial, final = 0.0308199 1.66946e-08 Final line search alpha, max atom move = 0.5 8.34729e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74468 | 0.74468 | 0.74468 | 0.0 | 83.32 Neigh | 0.0080781 | 0.0080781 | 0.0080781 | 0.0 | 0.90 Comm | 0.039696 | 0.039696 | 0.039696 | 0.0 | 4.44 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.05 Other | | 0.1008 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59600 ave 59600 max 59600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59600 Ave neighs/atom = 513.793 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 : 501054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501054 -22.955093 -22.955093 -0.40219689 -0.41583521 -0.15402463 -0.63673084 -22.955093 0 501100 -22.955093 -22.955093 -0.0080184774 -0.0075623207 -0.0066341649 -0.0098589465 -22.955093 0 501200 -22.955093 -22.955093 -3.1842541e-05 1.3796579e-05 -7.6034385e-05 -3.3289815e-05 -22.955093 0 501210 -22.955093 -22.955093 -2.3341472e-05 -8.2469423e-05 0.00010188961 -8.9444604e-05 -22.955093 0 Loop time of 0.431322 on 1 procs for 156 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 = -22.9550930737 -22.9550930775 -22.9550930775 Force two-norm initial, final = 0.000806298 1.68615e-07 Force max component initial, final = 0.000660469 1.05688e-07 Final line search alpha, max atom move = 1 1.05688e-07 Iterations, force evaluations = 156 312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38283 | 0.38283 | 0.38283 | 0.0 | 88.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090351 | 0.0090351 | 0.0090351 | 0.0 | 2.09 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.01 Modify | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.05 Other | | 0.0392 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501210 -22.95696 -22.95696 -9.8005051 4.8672226 -3.8511865 -30.417551 -22.95696 0 501300 -22.956987 -22.956987 0.42076823 0.45382817 0.047258678 0.76121784 -22.956987 0 501400 -22.956988 -22.956988 -0.011693479 -0.093604419 0.043671535 0.014852447 -22.956988 0 501500 -22.956988 -22.956988 -0.022464715 0.11973552 -0.08281409 -0.10431558 -22.956988 0 501600 -22.956988 -22.956988 0.00082868085 0.0010274324 0.0055944754 -0.0041358652 -22.956988 0 501700 -22.956988 -22.956988 2.2694653e-05 0.001775584 -0.002423856 0.00071635599 -22.956988 0 501759 -22.956988 -22.956988 0.00062836444 0.00099388145 0.000135092 0.00075611988 -22.956988 0 Loop time of 1.09872 on 1 procs for 549 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 = -22.9569599136 -22.9569876807 -22.9569876807 Force two-norm initial, final = 0.0332943 1.32315e-06 Force max component initial, final = 0.0315515 1.03085e-06 Final line search alpha, max atom move = 1 1.03085e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9498 | 0.9498 | 0.9498 | 0.0 | 86.45 Neigh | 0.0070736 | 0.0070736 | 0.0070736 | 0.0 | 0.64 Comm | 0.038713 | 0.038713 | 0.038713 | 0.0 | 3.52 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.06 Other | | 0.1023 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 501759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501759 -22.960645 -22.960645 -18.004424 8.8818547 -7.0511507 -55.843976 -22.960645 0 501800 -22.960746 -22.960746 0.029924185 0.014930028 0.35362691 -0.27878439 -22.960746 0 501900 -22.960749 -22.960749 0.90876297 0.61833161 1.7546334 0.35332385 -22.960749 0 502000 -22.96075 -22.96075 -0.38022724 -0.44817013 -0.11871884 -0.57379273 -22.96075 0 502100 -22.96075 -22.96075 0.073124344 0.057273354 -0.22581719 0.38791687 -22.96075 0 502200 -22.96075 -22.96075 -0.0017198398 8.6875443e-05 0.0074307233 -0.012677118 -22.96075 0 502300 -22.96075 -22.96075 -3.0024888e-05 -0.00031497155 -0.00030061837 0.00052551526 -22.96075 0 502400 -22.96075 -22.96075 -7.1979241e-08 2.1897517e-07 3.1415854e-07 -7.4907144e-07 -22.96075 0 502500 -22.96075 -22.96075 8.3719491e-08 8.3309091e-08 9.3021446e-08 7.4827935e-08 -22.96075 0 502600 -22.96075 -22.96075 -1.3846131e-08 -6.5944539e-08 8.1621747e-09 1.6243971e-08 -22.96075 0 502700 -22.96075 -22.96075 -5.1066883e-09 2.4467599e-09 -4.2426263e-09 -1.3524198e-08 -22.96075 0 502751 -22.96075 -22.96075 1.8327393e-09 5.5464103e-10 3.0464985e-09 1.8970783e-09 -22.96075 0 Loop time of 1.88211 on 1 procs for 992 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 = -22.9606453739 -22.9607500166 -22.9607500166 Force two-norm initial, final = 0.061393 3.79422e-12 Force max component initial, final = 0.0579215 3.15945e-12 Final line search alpha, max atom move = 1 3.15945e-12 Iterations, force evaluations = 992 1983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5872 | 1.5872 | 1.5872 | 0.0 | 84.33 Neigh | 0.010747 | 0.010747 | 0.010747 | 0.0 | 0.57 Comm | 0.063996 | 0.063996 | 0.063996 | 0.0 | 3.40 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.02 Modify | 0.0013485 | 0.0013485 | 0.0013485 | 0.0 | 0.07 Other | | 0.2184 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 502751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502751 -22.966131 -22.966131 -27.239874 11.017874 -10.49512 -82.242377 -22.966131 0 502800 -22.966356 -22.966356 -0.54121594 -1.7616971 0.25655911 -0.11850986 -22.966356 0 502900 -22.966362 -22.966362 -0.081868858 0.12501992 -0.55162344 0.18099696 -22.966362 0 503000 -22.966362 -22.966362 -0.01184635 0.02456602 -0.061717615 0.001612545 -22.966362 0 503100 -22.966362 -22.966362 0.00074142496 -0.00038888839 0.0049860584 -0.0023728952 -22.966362 0 503200 -22.966362 -22.966362 9.7418906e-06 2.8566493e-05 7.798653e-06 -7.1394742e-06 -22.966362 0 503300 -22.966362 -22.966362 -2.6248564e-07 1.130282e-07 9.5367948e-08 -9.9585306e-07 -22.966362 0 503399 -22.966362 -22.966362 -1.3483396e-09 3.5274696e-09 2.9666721e-11 -7.6021552e-09 -22.966362 0 Loop time of 1.32343 on 1 procs for 648 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 = -22.9661313995 -22.9663623387 -22.9663623387 Force two-norm initial, final = 0.090129 1.25813e-11 Force max component initial, final = 0.0852905 7.88399e-12 Final line search alpha, max atom move = 1 7.88399e-12 Iterations, force evaluations = 648 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0968 | 1.0968 | 1.0968 | 0.0 | 82.88 Neigh | 0.017891 | 0.017891 | 0.017891 | 0.0 | 1.35 Comm | 0.054552 | 0.054552 | 0.054552 | 0.0 | 4.12 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.07 Other | | 0.1532 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 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 : 503399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503399 -22.973393 -22.973393 -35.38531 13.374231 -13.575917 -105.95424 -22.973393 0 503400 -22.973412 -22.973412 16.789094 28.493773 18.891077 2.9824319 -22.973412 0 503500 -22.973785 -22.973785 1.3287632 1.969902 1.15407 0.86231759 -22.973785 0 503600 -22.973787 -22.973787 -0.67240467 -0.78373864 -0.74750085 -0.48597453 -22.973787 0 503700 -22.973787 -22.973787 0.57673473 0.62737646 0.56867149 0.53415626 -22.973787 0 503800 -22.973787 -22.973787 0.11210226 0.037871488 0.13586821 0.16256709 -22.973787 0 503900 -22.973787 -22.973787 0.027364036 0.052134544 -0.025270008 0.055227571 -22.973787 0 504000 -22.973787 -22.973787 0.0047759851 -0.0088251233 0.0046208432 0.018532236 -22.973787 0 504100 -22.973787 -22.973787 0.0036286043 -0.0011751745 9.6891539e-05 0.011964096 -22.973787 0 504200 -22.973787 -22.973787 5.2544991e-06 8.2873071e-06 8.4275814e-06 -9.5139132e-07 -22.973787 0 504221 -22.973787 -22.973787 1.0419242e-07 1.2952425e-06 -1.2870064e-06 3.0434117e-07 -22.973787 0 Loop time of 1.74555 on 1 procs for 822 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9733929666 -22.9737874403 -22.9737874403 Force two-norm initial, final = 0.116084 3.57508e-09 Force max component initial, final = 0.109859 1.34256e-09 Final line search alpha, max atom move = 0.5 6.71282e-10 Iterations, force evaluations = 822 1643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4353 | 1.4353 | 1.4353 | 0.0 | 82.23 Neigh | 0.030603 | 0.030603 | 0.030603 | 0.0 | 1.75 Comm | 0.092964 | 0.092964 | 0.092964 | 0.0 | 5.33 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0011923 | 0.0011923 | 0.0011923 | 0.0 | 0.07 Other | | 0.1853 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 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 : 504221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504221 -22.982321 -22.982321 -42.243389 17.290527 -16.634368 -127.38633 -22.982321 0 504300 -22.982888 -22.982888 -6.2678199 -1.0510847 -6.0148475 -11.737528 -22.982888 0 504400 -22.982898 -22.982898 -1.0258365 -2.1723275 -1.0223219 0.11713983 -22.982898 0 504500 -22.9829 -22.9829 0.89039256 1.4470021 0.15150132 1.0726743 -22.9829 0 504600 -22.982901 -22.982901 0.033621209 0.047694253 0.035892252 0.017277122 -22.982901 0 504700 -22.982901 -22.982901 0.0065508489 0.0058448198 0.007476161 0.006331566 -22.982901 0 504739 -22.982901 -22.982901 0.0020288512 -0.00078166395 0.0015636753 0.0053045422 -22.982901 0 Loop time of 1.71243 on 1 procs for 518 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 = -22.9823211417 -22.9829009705 -22.9829009705 Force two-norm initial, final = 0.139764 5.83825e-06 Force max component initial, final = 0.132046 5.49873e-06 Final line search alpha, max atom move = 1 5.49873e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3429 | 1.3429 | 1.3429 | 0.0 | 78.42 Neigh | 0.053294 | 0.053294 | 0.053294 | 0.0 | 3.11 Comm | 0.074205 | 0.074205 | 0.074205 | 0.0 | 4.33 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.04 Other | | 0.2412 | | | 14.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 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 : 504739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504739 -22.992656 -22.992656 -48.052109 19.833794 -20.210418 -143.7797 -22.992656 0 504800 -22.993395 -22.993395 -0.79552554 -0.49412745 -1.1399625 -0.75248671 -22.993395 0 504900 -22.99341 -22.99341 -0.6660886 -0.14969997 -1.1232496 -0.72531624 -22.99341 0 505000 -22.99341 -22.99341 -0.29221637 -0.30913424 -0.24980227 -0.3177126 -22.99341 0 505100 -22.99341 -22.99341 -0.016631971 -0.063365639 -0.1177237 0.13119342 -22.99341 0 505200 -22.99341 -22.99341 0.0059424242 0.0042477495 0.018913367 -0.0053338435 -22.99341 0 505300 -22.99341 -22.99341 0.015802869 0.014200341 0.037173939 -0.0039656726 -22.99341 0 505400 -22.99341 -22.99341 0.0022585836 0.0068200959 0.0014162437 -0.0014605887 -22.99341 0 505500 -22.99341 -22.99341 -0.0014864241 0.014250233 -0.0073798922 -0.011329613 -22.99341 0 505600 -22.99341 -22.99341 -2.4003355e-05 -2.3406644e-05 -3.9104802e-05 -9.4986183e-06 -22.99341 0 505631 -22.99341 -22.99341 2.4253911e-06 8.8151555e-06 3.596026e-07 -1.8985847e-06 -22.99341 0 Loop time of 1.98211 on 1 procs for 892 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 = -22.9926560808 -22.9934101988 -22.9934101988 Force two-norm initial, final = 0.158025 1.51005e-08 Force max component initial, final = 0.148992 9.13066e-09 Final line search alpha, max atom move = 1 9.13066e-09 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.648 | 1.648 | 1.648 | 0.0 | 83.15 Neigh | 0.057286 | 0.057286 | 0.057286 | 0.0 | 2.89 Comm | 0.09351 | 0.09351 | 0.09351 | 0.0 | 4.72 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 0.06 Other | | 0.1819 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 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 : 505631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505631 -23.003891 -23.003891 -52.123806 20.735987 -23.418829 -153.68858 -23.003891 0 505700 -23.004744 -23.004744 -0.9956642 -0.79301352 -0.99525539 -1.1987237 -23.004744 0 505800 -23.004755 -23.004755 -0.36006599 -1.0312132 0.037441016 -0.086425771 -23.004755 0 505900 -23.004755 -23.004755 -0.64392658 -0.42579067 -1.2477929 -0.25819622 -23.004755 0 506000 -23.004756 -23.004756 0.3174019 0.80664384 0.60791062 -0.46234875 -23.004756 0 506100 -23.004756 -23.004756 -0.00088008397 0.00075341374 0.0051897647 -0.0085834303 -23.004756 0 506200 -23.004756 -23.004756 -0.00062997043 -0.00048976172 -0.00069589793 -0.00070425164 -23.004756 0 506300 -23.004756 -23.004756 -3.0144579e-07 -4.4276088e-07 -6.3294102e-07 1.7136453e-07 -23.004756 0 506303 -23.004756 -23.004756 -1.5026967e-07 -5.7357281e-08 -3.1849178e-07 -7.4959944e-08 -23.004756 0 Loop time of 2.12148 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 = -23.0038907548 -23.0047555614 -23.0047555614 Force two-norm initial, final = 0.169047 7.0309e-10 Force max component initial, final = 0.159204 3.29822e-10 Final line search alpha, max atom move = 1 3.29822e-10 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7971 | 1.7971 | 1.7971 | 0.0 | 84.71 Neigh | 0.036497 | 0.036497 | 0.036497 | 0.0 | 1.72 Comm | 0.088496 | 0.088496 | 0.088496 | 0.0 | 4.17 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.04 Other | | 0.1984 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 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 : 506303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506303 -23.015077 -23.015077 -49.847545 22.639775 -24.770352 -147.41206 -23.015077 0 506400 -23.015892 -23.015892 1.3458219 1.7902611 1.7898086 0.4573959 -23.015892 0 506500 -23.015897 -23.015897 0.11226561 0.18366844 -0.2224653 0.37559369 -23.015897 0 506567 -23.015897 -23.015897 -0.00082842703 -3.4884232e-05 -0.0039411697 0.0014907728 -23.015897 0 Loop time of 0.745572 on 1 procs for 264 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 = -23.0150773175 -23.0158970723 -23.0158970723 Force two-norm initial, final = 0.163094 4.48924e-06 Force max component initial, final = 0.152646 4.08003e-06 Final line search alpha, max atom move = 1 4.08003e-06 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59929 | 0.59929 | 0.59929 | 0.0 | 80.38 Neigh | 0.049861 | 0.049861 | 0.049861 | 0.0 | 6.69 Comm | 0.01752 | 0.01752 | 0.01752 | 0.0 | 2.35 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.04 Other | | 0.07851 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 506567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506567 -23.024676 -23.024676 -42.767049 22.179724 -24.956395 -125.52448 -23.024676 0 506600 -23.025219 -23.025219 1.110027 -7.9609784 4.5191135 6.7719459 -23.025219 0 506700 -23.025261 -23.025261 0.051948945 0.032260544 0.38534644 -0.26176014 -23.025261 0 506800 -23.025261 -23.025261 -0.098322119 -0.10576827 -0.034264301 -0.15493379 -23.025261 0 506900 -23.025261 -23.025261 0.012682252 0.012164072 0.10225555 -0.076372865 -23.025261 0 507000 -23.025261 -23.025261 -0.00065276482 9.9133889e-05 -0.00098089034 -0.001076538 -23.025261 0 507100 -23.025261 -23.025261 -1.7802425e-05 8.6244507e-06 -5.4299231e-05 -7.7324951e-06 -23.025261 0 507200 -23.025261 -23.025261 -3.050032e-05 -2.2024196e-05 -2.0796815e-05 -4.867995e-05 -23.025261 0 507300 -23.025261 -23.025261 2.297204e-07 1.5321132e-06 5.6252374e-07 -1.4054757e-06 -23.025261 0 507308 -23.025261 -23.025261 3.8128561e-06 2.8058981e-06 4.6805422e-06 3.9521279e-06 -23.025261 0 Loop time of 2.24038 on 1 procs for 741 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 = -23.0246756182 -23.0252613432 -23.0252613432 Force two-norm initial, final = 0.139948 7.12947e-09 Force max component initial, final = 0.129936 4.84413e-09 Final line search alpha, max atom move = 1 4.84413e-09 Iterations, force evaluations = 741 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8713 | 1.8713 | 1.8713 | 0.0 | 83.53 Neigh | 0.034038 | 0.034038 | 0.034038 | 0.0 | 1.52 Comm | 0.054487 | 0.054487 | 0.054487 | 0.0 | 2.43 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.05 Other | | 0.2793 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 507308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507308 -23.030651 -23.030651 -25.663342 21.635246 -22.863173 -75.762098 -23.030651 0 507400 -23.030861 -23.030861 1.487887 0.071872257 3.6316037 0.76018512 -23.030861 0 507500 -23.030867 -23.030867 -0.1307259 -0.18151968 -0.17349043 -0.037167601 -23.030867 0 507600 -23.030867 -23.030867 0.013699571 -0.0023991267 -0.006742035 0.050239876 -23.030867 0 507700 -23.030867 -23.030867 -0.0021773344 -0.0036544773 -0.0030523346 0.00017480864 -23.030867 0 507800 -23.030867 -23.030867 -4.2822403e-05 -5.3996005e-05 -6.715535e-05 -7.315854e-06 -23.030867 0 507900 -23.030867 -23.030867 -1.5621831e-07 -1.2622902e-07 -2.4136094e-07 -1.0106498e-07 -23.030867 0 507922 -23.030867 -23.030867 -7.2446064e-08 -1.3390434e-07 -1.5952884e-08 -6.7480965e-08 -23.030867 0 Loop time of 1.30878 on 1 procs for 614 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 = -23.0306509739 -23.0308672906 -23.0308672906 Force two-norm initial, final = 0.0882024 2.32393e-10 Force max component initial, final = 0.0784022 1.38527e-10 Final line search alpha, max atom move = 1 1.38527e-10 Iterations, force evaluations = 614 1227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0312 | 1.0312 | 1.0312 | 0.0 | 78.79 Neigh | 0.043746 | 0.043746 | 0.043746 | 0.0 | 3.34 Comm | 0.048192 | 0.048192 | 0.048192 | 0.0 | 3.68 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.05 Other | | 0.1848 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507922 -23.030985 -23.030985 -0.36037877 19.474527 -17.899443 -2.6562204 -23.030985 0 508000 -23.030987 -23.030987 -0.00053608643 -0.0020294432 -0.0024957097 0.0029168936 -23.030987 0 508100 -23.030987 -23.030987 7.2315263e-05 0.00015812718 -0.0003634949 0.00042231351 -23.030987 0 508200 -23.030987 -23.030987 1.0407231e-06 -1.2851901e-05 -3.9295458e-06 1.9903616e-05 -23.030987 0 508300 -23.030987 -23.030987 -1.7110242e-07 -1.1819509e-07 -1.166294e-07 -2.7848278e-07 -23.030987 0 508395 -23.030987 -23.030987 1.3674663e-09 8.9453913e-10 1.7845521e-09 1.4233077e-09 -23.030987 0 Loop time of 1.01037 on 1 procs for 473 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 = -23.0309853805 -23.0309873248 -23.0309873248 Force two-norm initial, final = 0.0275221 2.91817e-12 Force max component initial, final = 0.0201499 1.84658e-12 Final line search alpha, max atom move = 1 1.84658e-12 Iterations, force evaluations = 473 945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88023 | 0.88023 | 0.88023 | 0.0 | 87.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02586 | 0.02586 | 0.02586 | 0.0 | 2.56 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.06 Other | | 0.1036 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 508395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508395 -23.024887 -23.024887 29.206309 14.034272 -9.0755159 82.660171 -23.024887 0 508400 -23.025027 -23.025027 -66.871027 -48.727961 -74.1371 -77.748021 -23.025027 0 508500 -23.025119 -23.025119 0.98934683 -0.61671829 0.51591209 3.0688467 -23.025119 0 508600 -23.025119 -23.025119 0.067095397 0.074268325 -0.15041964 0.27743751 -23.025119 0 508700 -23.025119 -23.025119 0.026140901 -0.0095656605 0.058425278 0.029563086 -23.025119 0 508800 -23.025119 -23.025119 0.00030922606 0.00064176217 0.0012147466 -0.00092883055 -23.025119 0 508900 -23.025119 -23.025119 -0.00041216607 0.001088475 -0.00042788324 -0.0018970899 -23.025119 0 509000 -23.025119 -23.025119 -3.183785e-05 -2.902144e-05 -3.1830051e-05 -3.4662059e-05 -23.025119 0 509100 -23.025119 -23.025119 2.3335817e-09 1.1759876e-07 3.5075128e-08 -1.4567314e-07 -23.025119 0 509101 -23.025119 -23.025119 2.3335817e-09 1.1759876e-07 3.5075128e-08 -1.4567314e-07 -23.025119 0 Loop time of 1.25485 on 1 procs for 706 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0248867964 -23.0251193479 -23.0251193479 Force two-norm initial, final = 0.0911179 1.57119e-09 Force max component initial, final = 0.0855263 2.72631e-10 Final line search alpha, max atom move = 0.5 1.36315e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0637 | 1.0637 | 1.0637 | 0.0 | 84.77 Neigh | 0.018985 | 0.018985 | 0.018985 | 0.0 | 1.51 Comm | 0.040769 | 0.040769 | 0.040769 | 0.0 | 3.25 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.07 Other | | 0.1304 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509101 -23.013496 -23.013496 55.209963 7.5573529 -1.7081915 159.78073 -23.013496 0 509200 -23.01432 -23.01432 -0.20592553 -0.18752656 -0.17626746 -0.25398257 -23.01432 0 509300 -23.014322 -23.014322 0.0049681818 0.026721322 0.028504497 -0.040321274 -23.014322 0 509400 -23.014322 -23.014322 0.01469164 0.021932568 0.017249966 0.0048923857 -23.014322 0 509500 -23.014322 -23.014322 2.8733995e-05 9.2350763e-05 8.3131438e-05 -8.9280215e-05 -23.014322 0 509544 -23.014322 -23.014322 2.3981792e-06 5.1104761e-06 4.3610765e-06 -2.277015e-06 -23.014322 0 Loop time of 1.00834 on 1 procs for 443 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.013496115 -23.0143222531 -23.0143222531 Force two-norm initial, final = 0.173106 2.36836e-08 Force max component initial, final = 0.16535 5.29078e-09 Final line search alpha, max atom move = 0.5 2.64539e-09 Iterations, force evaluations = 443 885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82747 | 0.82747 | 0.82747 | 0.0 | 82.06 Neigh | 0.032409 | 0.032409 | 0.032409 | 0.0 | 3.21 Comm | 0.051469 | 0.051469 | 0.051469 | 0.0 | 5.10 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.06 Other | | 0.09633 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 509544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509544 -22.999211 -22.999211 72.225464 -1.7305877 4.833767 213.57321 -22.999211 0 509600 -23.000563 -23.000563 2.4215515 1.7652562 3.167712 2.3316864 -23.000563 0 509700 -23.000601 -23.000601 0.014453663 -0.07277154 0.16112715 -0.044994621 -23.000601 0 509800 -23.000601 -23.000601 3.4284687e-05 -0.0040708533 0.0037987716 0.00037493573 -23.000601 0 509900 -23.000601 -23.000601 7.3096044e-07 2.7586771e-07 1.0610604e-06 8.5595323e-07 -23.000601 0 Loop time of 0.780632 on 1 procs for 356 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9992108668 -23.0006009134 -23.0006009134 Force two-norm initial, final = 0.230958 6.62501e-08 Force max component initial, final = 0.22109 1.44356e-08 Final line search alpha, max atom move = 0.5 7.21782e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57651 | 0.57651 | 0.57651 | 0.0 | 73.85 Neigh | 0.08061 | 0.08061 | 0.08061 | 0.0 | 10.33 Comm | 0.039604 | 0.039604 | 0.039604 | 0.0 | 5.07 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.06 Other | | 0.08339 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 509900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509900 -22.984224 -22.984224 79.732456 -6.0406421 8.3396851 236.89833 -22.984224 0 510000 -22.985876 -22.985876 -5.9201871 -7.0548254 -7.4431357 -3.2626003 -22.985876 0 510100 -22.985882 -22.985882 0.13477326 -0.20632178 0.23185831 0.37878324 -22.985882 0 510200 -22.985882 -22.985882 -0.45127956 -0.5934756 -0.59001503 -0.17034804 -22.985882 0 510300 -22.985882 -22.985882 -0.0038736511 0.025473011 -0.017083563 -0.020010401 -22.985882 0 510400 -22.985882 -22.985882 -6.1716721e-05 2.8997133e-05 -3.5491775e-06 -0.00021059812 -22.985882 0 510500 -22.985882 -22.985882 -8.2925947e-05 -9.0255914e-05 -2.8501671e-06 -0.00015567176 -22.985882 0 510600 -22.985882 -22.985882 -2.37432e-07 -1.0129286e-07 -5.4190545e-07 -6.9097687e-08 -22.985882 0 510700 -22.985882 -22.985882 7.6117794e-09 1.3194135e-08 9.9458821e-09 -3.0467839e-10 -22.985882 0 510800 -22.985882 -22.985882 4.0271063e-09 -9.4570838e-10 4.1097241e-09 8.9173031e-09 -22.985882 0 510814 -22.985882 -22.985882 4.7854111e-10 6.1965529e-10 4.5690941e-10 3.5905862e-10 -22.985882 0 Loop time of 1.80532 on 1 procs for 914 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 = -22.9842238222 -22.9858820519 -22.9858820519 Force two-norm initial, final = 0.256198 1.5682e-12 Force max component initial, final = 0.245342 6.42132e-13 Final line search alpha, max atom move = 1 6.42132e-13 Iterations, force evaluations = 914 1827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5005 | 1.5005 | 1.5005 | 0.0 | 83.12 Neigh | 0.069523 | 0.069523 | 0.069523 | 0.0 | 3.85 Comm | 0.068098 | 0.068098 | 0.068098 | 0.0 | 3.77 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.05 Other | | 0.166 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 510814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510814 -22.969923 -22.969923 78.015062 -11.407967 9.6652402 235.78791 -22.969923 0 510900 -22.971521 -22.971521 1.9937341 1.9933717 1.0744259 2.9134046 -22.971521 0 511000 -22.971541 -22.971541 0.16041016 0.14037167 0.21853135 0.12232746 -22.971541 0 511100 -22.971541 -22.971541 -0.00015582851 0.0084849107 0.00087088714 -0.0098232834 -22.971541 0 511169 -22.971541 -22.971541 -1.4024964e-05 5.1174106e-05 -3.3645298e-05 -5.9603699e-05 -22.971541 0 Loop time of 0.660534 on 1 procs for 355 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.969923327 -22.971541114 -22.971541114 Force two-norm initial, final = 0.255143 1.7411e-06 Force max component initial, final = 0.244311 3.87005e-07 Final line search alpha, max atom move = 0.5 1.93503e-07 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52619 | 0.52619 | 0.52619 | 0.0 | 79.66 Neigh | 0.057758 | 0.057758 | 0.057758 | 0.0 | 8.74 Comm | 0.021346 | 0.021346 | 0.021346 | 0.0 | 3.23 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.05 Other | | 0.05483 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59638 ave 59638 max 59638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59638 Ave neighs/atom = 514.121 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 : 511169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511169 -22.966065 -22.966065 27.268732 6.3482594 -7.3883592 82.846295 -22.966065 0 511200 -22.966263 -22.966263 5.3980094 2.889547 13.344336 -0.039854661 -22.966263 0 511300 -22.966278 -22.966278 -0.2730676 -0.30452743 -0.19871735 -0.31595803 -22.966278 0 511400 -22.966279 -22.966279 -0.1592461 -0.33109186 0.11487466 -0.26152111 -22.966279 0 511500 -22.966279 -22.966279 0.0061746639 0.0063169056 0.0065784664 0.0056286197 -22.966279 0 511600 -22.966279 -22.966279 -0.0028468384 -0.0059750472 0.00067540776 -0.0032408757 -22.966279 0 511700 -22.966279 -22.966279 -4.0110131e-05 -1.3366584e-05 -2.2404596e-05 -8.4559212e-05 -22.966279 0 511722 -22.966279 -22.966279 -1.2820972e-05 -1.7290054e-05 -1.9810898e-05 -1.3619635e-06 -22.966279 0 Loop time of 1.0103 on 1 procs for 553 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 = -22.9660645817 -22.9662787033 -22.9662787033 Force two-norm initial, final = 0.0900036 3.80705e-08 Force max component initial, final = 0.0858832 2.05414e-08 Final line search alpha, max atom move = 1 2.05414e-08 Iterations, force evaluations = 553 1105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86778 | 0.86778 | 0.86778 | 0.0 | 85.89 Neigh | 0.01318 | 0.01318 | 0.01318 | 0.0 | 1.30 Comm | 0.041611 | 0.041611 | 0.041611 | 0.0 | 4.12 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.06 Other | | 0.08697 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59630 ave 59630 max 59630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59630 Ave neighs/atom = 514.052 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511722 -22.951622 -22.951622 73.75993 -12.151759 7.7330497 225.6985 -22.951622 0 511800 -22.953054 -22.953054 -1.1622702 -1.3126388 1.7525967 -3.9267684 -22.953054 0 511900 -22.953069 -22.953069 0.24007457 0.51126147 0.12600864 0.082953603 -22.953069 0 512000 -22.953069 -22.953069 0.24853683 0.25297942 0.1982479 0.29438319 -22.953069 0 512100 -22.953069 -22.953069 0.0067258595 -0.00086693202 -0.011847928 0.032892439 -22.953069 0 512200 -22.953069 -22.953069 0.00015713717 -0.00011169381 -0.0002607635 0.00084386882 -22.953069 0 512253 -22.953069 -22.953069 -6.5090976e-05 -0.00011554191 0.00014028884 -0.00022001985 -22.953069 0 Loop time of 1.11983 on 1 procs for 531 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 = -22.9516224118 -22.9530694419 -22.9530694419 Force two-norm initial, final = 0.243902 6.12429e-07 Force max component initial, final = 0.234016 2.28122e-07 Final line search alpha, max atom move = 1 2.28122e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84505 | 0.84505 | 0.84505 | 0.0 | 75.46 Neigh | 0.086848 | 0.086848 | 0.086848 | 0.0 | 7.76 Comm | 0.039382 | 0.039382 | 0.039382 | 0.0 | 3.52 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.06 Other | | 0.1478 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59598 ave 59598 max 59598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59598 Ave neighs/atom = 513.776 Neighbor list builds = 39 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512253 -22.940521 -22.940521 62.881618 -14.196661 6.5513395 196.29017 -22.940521 0 512300 -22.941593 -22.941593 4.4223386 -3.4232225 10.214167 6.4760713 -22.941593 0 512400 -22.941629 -22.941629 0.7954209 -2.0796606 1.9351857 2.5307375 -22.941629 0 512500 -22.941629 -22.941629 -0.4109559 -0.60176605 0.056777925 -0.68787957 -22.941629 0 512600 -22.941629 -22.941629 0.10907309 0.14781402 0.090385696 0.089019548 -22.941629 0 512700 -22.941629 -22.941629 0.0031873714 0.0031505162 0.0028928787 0.0035187192 -22.941629 0 512800 -22.941629 -22.941629 0.0012234498 -0.00026135601 0.00057136605 0.0033603395 -22.941629 0 512900 -22.941629 -22.941629 -6.5822652e-05 -0.00079964476 -0.0013661677 0.0019683445 -22.941629 0 512912 -22.941629 -22.941629 -0.00032416253 0.00094797119 0.00044797388 -0.0023684326 -22.941629 0 Loop time of 1.57268 on 1 procs for 659 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 = -22.9405209944 -22.9416290137 -22.9416290137 Force two-norm initial, final = 0.212385 2.86281e-06 Force max component initial, final = 0.203624 2.45689e-06 Final line search alpha, max atom move = 1 2.45689e-06 Iterations, force evaluations = 659 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.31 | 1.31 | 1.31 | 0.0 | 83.30 Neigh | 0.035672 | 0.035672 | 0.035672 | 0.0 | 2.27 Comm | 0.05928 | 0.05928 | 0.05928 | 0.0 | 3.77 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.05 Other | | 0.1668 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59550 ave 59550 max 59550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59550 Ave neighs/atom = 513.362 Neighbor list builds = 34 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 : 512912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512912 -22.931241 -22.931241 52.448703 -14.004783 5.9114706 165.43942 -22.931241 0 513000 -22.932032 -22.932032 0.6557425 0.5381293 0.44818222 0.98091599 -22.932032 0 513100 -22.932038 -22.932038 0.037186487 -0.071939571 0.056364637 0.1271344 -22.932038 0 513200 -22.932038 -22.932038 -0.031950503 -0.30493186 0.095689335 0.11339102 -22.932038 0 513300 -22.932038 -22.932038 -0.0061846064 -0.11947094 0.047930247 0.052986877 -22.932038 0 513400 -22.932038 -22.932038 0.00038499226 0.00051585328 0.00011108843 0.00052803508 -22.932038 0 513500 -22.932038 -22.932038 5.3847829e-07 5.1347938e-07 -4.1738777e-08 1.1436943e-06 -22.932038 0 513600 -22.932038 -22.932038 9.4821278e-09 -3.4484413e-07 1.761229e-07 1.9716762e-07 -22.932038 0 513618 -22.932038 -22.932038 -3.4313582e-07 -1.5518065e-08 -3.4941773e-07 -6.6447166e-07 -22.932038 0 Loop time of 1.38095 on 1 procs for 706 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 = -22.9312411814 -22.9320382521 -22.9320382521 Force two-norm initial, final = 0.17915 7.8059e-10 Force max component initial, final = 0.171695 6.89593e-10 Final line search alpha, max atom move = 1 6.89593e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.179 | 1.179 | 1.179 | 0.0 | 85.38 Neigh | 0.04104 | 0.04104 | 0.04104 | 0.0 | 2.97 Comm | 0.041697 | 0.041697 | 0.041697 | 0.0 | 3.02 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.05 Other | | 0.1182 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59522 ave 59522 max 59522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59522 Ave neighs/atom = 513.121 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 : 513618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513618 -22.923767 -22.923767 42.289231 -12.416372 5.2521293 134.03194 -22.923767 0 513700 -22.924293 -22.924293 0.47259834 0.21334706 0.53486948 0.66957848 -22.924293 0 513800 -22.924296 -22.924296 0.011158353 0.026920526 -0.083224302 0.089778833 -22.924296 0 513900 -22.924296 -22.924296 -0.011294161 0.1923982 -0.036982034 -0.18929865 -22.924296 0 514000 -22.924296 -22.924296 0.00011335204 0.00018741213 0.00011529692 3.7347082e-05 -22.924296 0 514019 -22.924296 -22.924296 2.9192704e-05 0.00048376618 -0.00053488644 0.00013869838 -22.924296 0 Loop time of 0.670232 on 1 procs for 401 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9237669458 -22.9242957376 -22.9242957376 Force two-norm initial, final = 0.145217 1.21524e-06 Force max component initial, final = 0.139152 5.55475e-07 Final line search alpha, max atom move = 0.5 2.77737e-07 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54206 | 0.54206 | 0.54206 | 0.0 | 80.88 Neigh | 0.031693 | 0.031693 | 0.031693 | 0.0 | 4.73 Comm | 0.025938 | 0.025938 | 0.025938 | 0.0 | 3.87 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.07 Other | | 0.06996 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59492 ave 59492 max 59492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59492 Ave neighs/atom = 512.862 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 : 514019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514019 -22.918037 -22.918037 32.379868 -9.8860155 3.7519023 103.27372 -22.918037 0 514100 -22.91835 -22.91835 -0.73873994 -1.2622892 -0.83866918 -0.11526139 -22.91835 0 514200 -22.918354 -22.918354 0.011146989 -0.15196263 0.068200274 0.11720333 -22.918354 0 514300 -22.918354 -22.918354 0.0042367025 0.019584723 0.0066103364 -0.013484952 -22.918354 0 514400 -22.918354 -22.918354 0.0081413474 0.0069515199 0.0076626061 0.0098099162 -22.918354 0 514500 -22.918354 -22.918354 0.016803673 0.048788173 0.026238618 -0.02461577 -22.918354 0 514600 -22.918354 -22.918354 0.0089396672 0.014411773 0.012568621 -0.00016139296 -22.918354 0 514700 -22.918354 -22.918354 0.0066508814 0.0051132199 0.012076926 0.0027624979 -22.918354 0 514800 -22.918354 -22.918354 -0.00044952676 0.0019165837 -0.00017344081 -0.0030917232 -22.918354 0 514900 -22.918354 -22.918354 1.0014734e-06 -1.2045192e-06 4.2598727e-06 -5.093342e-08 -22.918354 0 515000 -22.918354 -22.918354 -1.7138931e-09 -1.1231046e-11 2.2866467e-09 -7.4170949e-09 -22.918354 0 515073 -22.918354 -22.918354 6.7397376e-10 1.5148802e-09 1.658632e-09 -1.1515909e-09 -22.918354 0 Loop time of 2.215 on 1 procs for 1054 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 = -22.918037421 -22.9183536263 -22.9183536263 Force two-norm initial, final = 0.111856 2.90369e-12 Force max component initial, final = 0.107252 1.72291e-12 Final line search alpha, max atom move = 1 1.72291e-12 Iterations, force evaluations = 1054 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8966 | 1.8966 | 1.8966 | 0.0 | 85.63 Neigh | 0.025935 | 0.025935 | 0.025935 | 0.0 | 1.17 Comm | 0.061072 | 0.061072 | 0.061072 | 0.0 | 2.76 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.01 Modify | 0.0012636 | 0.0012636 | 0.0012636 | 0.0 | 0.06 Other | | 0.2298 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 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 : 515073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515073 -22.914004 -22.914004 22.449476 -7.8488197 2.4709727 72.726275 -22.914004 0 515100 -22.914152 -22.914152 -1.091085 -3.4590502 -1.6004864 1.7862816 -22.914152 0 515200 -22.914163 -22.914163 -0.0049479634 0.060473711 0.10235036 -0.17766797 -22.914163 0 515300 -22.914163 -22.914163 0.018209804 -0.0038643666 0.060212714 -0.0017189365 -22.914163 0 515400 -22.914163 -22.914163 0.0011452773 -0.00082885457 0.0026678853 0.0015968011 -22.914163 0 515500 -22.914163 -22.914163 0.00092727049 0.0021890444 0.0013365811 -0.00074381404 -22.914163 0 515600 -22.914163 -22.914163 3.3446856e-05 0.00012650312 -8.3920001e-05 5.7757453e-05 -22.914163 0 515700 -22.914163 -22.914163 -2.8524248e-05 -6.5191565e-05 1.8551179e-06 -2.2236299e-05 -22.914163 0 515779 -22.914163 -22.914163 1.7412144e-09 -4.0379864e-08 -1.6480561e-08 6.2084068e-08 -22.914163 0 Loop time of 1.4818 on 1 procs for 706 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9140035497 -22.9141627221 -22.9141627221 Force two-norm initial, final = 0.0788304 1.12111e-09 Force max component initial, final = 0.0755466 2.6334e-10 Final line search alpha, max atom move = 0.5 1.3167e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2669 | 1.2669 | 1.2669 | 0.0 | 85.50 Neigh | 0.020313 | 0.020313 | 0.020313 | 0.0 | 1.37 Comm | 0.038699 | 0.038699 | 0.038699 | 0.0 | 2.61 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.05 Other | | 0.1549 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59512 ave 59512 max 59512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59512 Ave neighs/atom = 513.034 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 : 515779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515779 -22.911616 -22.911616 13.428702 -4.2676869 1.5857857 42.968006 -22.911616 0 515800 -22.911666 -22.911666 -5.2752658 -10.765167 1.485666 -6.5462961 -22.911666 0 515900 -22.911672 -22.911672 0.36289407 0.55393214 0.80554193 -0.27079186 -22.911672 0 516000 -22.911672 -22.911672 0.3900483 0.09343387 0.46147299 0.61523805 -22.911672 0 516100 -22.911672 -22.911672 -0.22255743 -0.20102407 -0.11099527 -0.35565295 -22.911672 0 516200 -22.911672 -22.911672 0.019221245 0.042593271 -0.0051603984 0.020230862 -22.911672 0 516300 -22.911672 -22.911672 4.2766768e-05 -4.1636881e-05 0.00012484263 4.5094557e-05 -22.911672 0 516400 -22.911672 -22.911672 1.0571444e-07 1.1037487e-07 -5.2781165e-07 7.3458009e-07 -22.911672 0 516473 -22.911672 -22.911672 -3.0783557e-09 -2.6568169e-09 -3.823619e-09 -2.7546312e-09 -22.911672 0 Loop time of 1.52931 on 1 procs for 694 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 = -22.9116157965 -22.9116722842 -22.9116722842 Force two-norm initial, final = 0.0465346 8.59444e-12 Force max component initial, final = 0.0446421 3.97299e-12 Final line search alpha, max atom move = 1 3.97299e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2274 | 1.2274 | 1.2274 | 0.0 | 80.26 Neigh | 0.047203 | 0.047203 | 0.047203 | 0.0 | 3.09 Comm | 0.055928 | 0.055928 | 0.055928 | 0.0 | 3.66 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.02 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.06 Other | | 0.1977 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59464 ave 59464 max 59464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59464 Ave neighs/atom = 512.621 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 : 516473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516473 -22.910856 -22.910856 4.3544781 -1.2784177 0.60285795 13.738994 -22.910856 0 516500 -22.910862 -22.910862 -0.4273745 -2.2881387 0.75599229 0.25002286 -22.910862 0 516600 -22.910862 -22.910862 -0.24451345 -0.14163808 -0.46953277 -0.12236951 -22.910862 0 516700 -22.910862 -22.910862 0.069980272 0.11017257 0.057900554 0.041867691 -22.910862 0 516800 -22.910862 -22.910862 0.0016355776 0.0045746764 0.0013145228 -0.00098246644 -22.910862 0 516900 -22.910862 -22.910862 -1.5421229e-05 0.00016596955 8.3767686e-05 -0.00029600092 -22.910862 0 517000 -22.910862 -22.910862 2.3879468e-06 2.1803205e-05 1.4744068e-05 -2.9383433e-05 -22.910862 0 517100 -22.910862 -22.910862 1.3601049e-07 3.7525988e-07 5.9085897e-07 -5.5808737e-07 -22.910862 0 517200 -22.910862 -22.910862 -8.2048692e-09 -9.210558e-09 -9.4246075e-09 -5.9794419e-09 -22.910862 0 517220 -22.910862 -22.910862 -1.5909865e-09 -1.9602519e-09 -1.9968214e-09 -8.1588624e-10 -22.910862 0 Loop time of 1.7248 on 1 procs for 747 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 = -22.9108564352 -22.9108624523 -22.9108624523 Force two-norm initial, final = 0.0148967 4.19962e-12 Force max component initial, final = 0.0142759 2.07491e-12 Final line search alpha, max atom move = 1 2.07491e-12 Iterations, force evaluations = 747 1493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4662 | 1.4662 | 1.4662 | 0.0 | 85.00 Neigh | 0.0052762 | 0.0052762 | 0.0052762 | 0.0 | 0.31 Comm | 0.055911 | 0.055911 | 0.055911 | 0.0 | 3.24 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.05 Other | | 0.1963 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59480 ave 59480 max 59480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59480 Ave neighs/atom = 512.759 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 : 517220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517220 -22.911709 -22.911709 -4.2585242 1.7234868 -0.52882458 -13.970235 -22.911709 0 517300 -22.911715 -22.911715 0.35542891 0.18539067 0.77872297 0.10217309 -22.911715 0 517400 -22.911715 -22.911715 0.033578016 0.12744744 -0.053069767 0.026356372 -22.911715 0 517500 -22.911715 -22.911715 0.035782564 0.020965244 0.077069038 0.0093134112 -22.911715 0 517600 -22.911715 -22.911715 -0.0056921558 0.0084673969 0.011729044 -0.037272908 -22.911715 0 517621 -22.911715 -22.911715 1.0896228e-05 -0.00033911807 -0.00053523242 0.00090703918 -22.911715 0 Loop time of 0.616525 on 1 procs for 401 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.91170866 -22.9117148974 -22.9117148974 Force two-norm initial, final = 0.0151764 1.79493e-06 Force max component initial, final = 0.0145166 9.42515e-07 Final line search alpha, max atom move = 0.5 4.71257e-07 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52696 | 0.52696 | 0.52696 | 0.0 | 85.47 Neigh | 0.0027208 | 0.0027208 | 0.0027208 | 0.0 | 0.44 Comm | 0.021736 | 0.021736 | 0.021736 | 0.0 | 3.53 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.07 Other | | 0.06455 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59488 ave 59488 max 59488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59488 Ave neighs/atom = 512.828 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517621 -22.91418 -22.91418 -12.663263 4.4889556 -1.1324571 -41.346287 -22.91418 0 517700 -22.914234 -22.914234 -0.23312408 -0.63199889 0.28574221 -0.35311555 -22.914234 0 517800 -22.914234 -22.914234 -0.28975367 -0.072229684 -0.15674429 -0.64028705 -22.914234 0 517900 -22.914235 -22.914235 -0.23927497 -0.28617445 -0.61222554 0.18057508 -22.914235 0 518000 -22.914235 -22.914235 0.011263196 -0.10840745 0.095531087 0.046665955 -22.914235 0 518100 -22.914235 -22.914235 -0.00090126998 0.0023014088 -0.0039642427 -0.0010409761 -22.914235 0 518126 -22.914235 -22.914235 0.00055421292 0.00064362721 -0.00091047198 0.0019294835 -22.914235 0 Loop time of 0.801975 on 1 procs for 505 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 = -22.9141797459 -22.9142349964 -22.9142349964 Force two-norm initial, final = 0.0448131 2.3206e-06 Force max component initial, final = 0.0429619 2.00488e-06 Final line search alpha, max atom move = 1 2.00488e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68953 | 0.68953 | 0.68953 | 0.0 | 85.98 Neigh | 0.0056245 | 0.0056245 | 0.0056245 | 0.0 | 0.70 Comm | 0.027402 | 0.027402 | 0.027402 | 0.0 | 3.42 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.07 Other | | 0.07869 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59512 ave 59512 max 59512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59512 Ave neighs/atom = 513.034 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 : 518126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518126 -22.918303 -22.918303 -21.1096 7.2339382 -2.2783825 -68.284356 -22.918303 0 518200 -22.918455 -22.918455 -2.4556555 -1.0778877 -0.11437496 -6.1747038 -22.918455 0 518300 -22.918456 -22.918456 0.27188068 -0.1893731 0.48745062 0.51756451 -22.918456 0 518400 -22.918456 -22.918456 -0.10441728 0.00033770224 -0.29879344 -0.014796104 -22.918456 0 518500 -22.918456 -22.918456 -0.24642052 -0.24436988 -0.26892144 -0.22597025 -22.918456 0 518600 -22.918456 -22.918456 5.2025113e-05 0.00054201031 -0.00069702707 0.0003110921 -22.918456 0 518657 -22.918456 -22.918456 -0.000227989 -0.00030327719 -0.00021782895 -0.00016286086 -22.918456 0 Loop time of 1.02336 on 1 procs for 531 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 = -22.9183030679 -22.9184560631 -22.9184560631 Force two-norm initial, final = 0.073989 4.44778e-07 Force max component initial, final = 0.0709452 3.15035e-07 Final line search alpha, max atom move = 1 3.15035e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88021 | 0.88021 | 0.88021 | 0.0 | 86.01 Neigh | 0.024045 | 0.024045 | 0.024045 | 0.0 | 2.35 Comm | 0.038954 | 0.038954 | 0.038954 | 0.0 | 3.81 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.06 Other | | 0.07937 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59552 ave 59552 max 59552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59552 Ave neighs/atom = 513.379 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518657 -22.924119 -22.924119 -29.977753 8.0624359 -3.4852124 -94.510483 -22.924119 0 518700 -22.924407 -22.924407 5.5169932 -0.31715878 12.607429 4.2607096 -22.924407 0 518800 -22.924418 -22.924418 -0.021937425 0.08257299 0.10946535 -0.25785061 -22.924418 0 518900 -22.924419 -22.924419 0.0024897411 0.063824554 0.029816475 -0.086171805 -22.924419 0 519000 -22.924419 -22.924419 -4.8940259e-05 0.0075046198 3.7101445e-05 -0.007688542 -22.924419 0 519025 -22.924419 -22.924419 4.9127042e-05 0.00014299186 -6.9070606e-05 7.3459873e-05 -22.924419 0 Loop time of 0.703386 on 1 procs for 368 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9241192986 -22.9244185271 -22.9244185271 Force two-norm initial, final = 0.102247 6.36944e-07 Force max component initial, final = 0.0981761 1.63715e-07 Final line search alpha, max atom move = 0.5 8.18577e-08 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55584 | 0.55584 | 0.55584 | 0.0 | 79.02 Neigh | 0.026492 | 0.026492 | 0.026492 | 0.0 | 3.77 Comm | 0.030471 | 0.030471 | 0.030471 | 0.0 | 4.33 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.01 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.06 Other | | 0.0901 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59552 ave 59552 max 59552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59552 Ave neighs/atom = 513.379 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 : 519025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519025 -22.931688 -22.931688 -38.203272 9.9906068 -4.7256807 -119.87474 -22.931688 0 519100 -22.932176 -22.932176 -0.63574716 0.96973727 -0.96875566 -1.9082231 -22.932176 0 519200 -22.932179 -22.932179 -0.044120878 0.11187119 -0.25118648 0.0069526513 -22.932179 0 519300 -22.932179 -22.932179 -0.060497916 0.056006323 -0.14016146 -0.097338615 -22.932179 0 519400 -22.932179 -22.932179 -0.028137706 -0.013307101 -0.026547704 -0.044558312 -22.932179 0 519500 -22.932179 -22.932179 -0.0074379342 -0.014665448 0.0066494849 -0.014297839 -22.932179 0 519541 -22.932179 -22.932179 0.0033863403 0.0026596774 0.004566817 0.0029325266 -22.932179 0 Loop time of 0.897144 on 1 procs for 516 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 = -22.9316875201 -22.9321793551 -22.9321793551 Force two-norm initial, final = 0.129704 6.28673e-06 Force max component initial, final = 0.124493 4.74144e-06 Final line search alpha, max atom move = 1 4.74144e-06 Iterations, force evaluations = 516 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75934 | 0.75934 | 0.75934 | 0.0 | 84.64 Neigh | 0.032783 | 0.032783 | 0.032783 | 0.0 | 3.65 Comm | 0.028202 | 0.028202 | 0.028202 | 0.0 | 3.14 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.06 Other | | 0.07614 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 519541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519541 -22.941053 -22.941053 -46.052244 11.035717 -5.1103483 -144.0821 -22.941053 0 519600 -22.94176 -22.94176 -0.16408983 0.791513 -0.80413444 -0.47964806 -22.94176 0 519700 -22.94178 -22.94178 -0.12319845 -0.5972976 0.20049725 0.027204981 -22.94178 0 519800 -22.94178 -22.94178 -0.00047742865 -0.005299176 0.0028592233 0.0010076668 -22.94178 0 519896 -22.94178 -22.94178 -6.2383373e-07 3.7979251e-05 -3.3016301e-05 -6.8344511e-06 -22.94178 0 Loop time of 0.581681 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9410532366 -22.9417797436 -22.9417797436 Force two-norm initial, final = 0.155836 2.76241e-07 Force max component initial, final = 0.149586 8.51822e-08 Final line search alpha, max atom move = 0.5 4.25911e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46143 | 0.46143 | 0.46143 | 0.0 | 79.33 Neigh | 0.04037 | 0.04037 | 0.04037 | 0.0 | 6.94 Comm | 0.021815 | 0.021815 | 0.021815 | 0.0 | 3.75 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.07 Other | | 0.05759 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 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 : 519896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519896 -22.952238 -22.952238 -54.430109 10.738855 -7.0471756 -166.98201 -22.952238 0 519900 -22.952807 -22.952807 47.301431 78.7441 129.78143 -66.621242 -22.952807 0 520000 -22.953228 -22.953228 -0.82732576 -2.4513043 5.3487129 -5.3793858 -22.953228 0 520100 -22.953235 -22.953235 0.027907953 -0.84768734 0.3233246 0.6080866 -22.953235 0 520200 -22.953236 -22.953236 0.2106222 0.51175955 -0.030178529 0.15028558 -22.953236 0 520300 -22.953236 -22.953236 0.092577022 -0.21926836 0.2838754 0.21312402 -22.953236 0 520400 -22.953236 -22.953236 -0.0069722293 -0.0023939317 -0.0068966564 -0.0116261 -22.953236 0 520500 -22.953236 -22.953236 -5.9520727e-06 1.4048799e-05 -4.0943071e-05 9.0380538e-06 -22.953236 0 520600 -22.953236 -22.953236 -9.2428526e-09 -9.7216801e-08 7.210188e-08 -2.6136365e-09 -22.953236 0 520649 -22.953236 -22.953236 1.2701061e-08 2.5090444e-07 -6.3673243e-08 -1.4912801e-07 -22.953236 0 Loop time of 1.31535 on 1 procs for 753 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9522376538 -22.9532356869 -22.9532356869 Force two-norm initial, final = 0.180532 3.17805e-10 Force max component initial, final = 0.173296 2.6026e-10 Final line search alpha, max atom move = 1 2.6026e-10 Iterations, force evaluations = 753 1505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1119 | 1.1119 | 1.1119 | 0.0 | 84.53 Neigh | 0.041087 | 0.041087 | 0.041087 | 0.0 | 3.12 Comm | 0.042901 | 0.042901 | 0.042901 | 0.0 | 3.26 Output | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.06 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.06 Other | | 0.1179 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 520649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520649 -22.965172 -22.965172 -60.937795 10.495667 -6.4423417 -186.86671 -22.965172 0 520700 -22.966382 -22.966382 1.4079856 0.30256781 2.4327324 1.4886565 -22.966382 0 520800 -22.966444 -22.966444 0.098346685 -1.9072234 1.7521581 0.45010535 -22.966444 0 520900 -22.966444 -22.966444 -0.00051423564 0.0059975809 -0.0067249861 -0.00081530171 -22.966444 0 521000 -22.966444 -22.966444 0.00042075957 0.00090811538 0.00025524306 9.8920258e-05 -22.966444 0 521057 -22.966444 -22.966444 -5.1633661e-05 -3.437551e-06 -5.8108272e-05 -9.3355159e-05 -22.966444 0 Loop time of 0.701898 on 1 procs for 408 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 = -22.9651717008 -22.9664441897 -22.9664441897 Force two-norm initial, final = 0.201911 2.38267e-07 Force max component initial, final = 0.193846 9.68449e-08 Final line search alpha, max atom move = 1 9.68449e-08 Iterations, force evaluations = 408 815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55832 | 0.55832 | 0.55832 | 0.0 | 79.54 Neigh | 0.040781 | 0.040781 | 0.040781 | 0.0 | 5.81 Comm | 0.026211 | 0.026211 | 0.026211 | 0.0 | 3.73 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.06 Other | | 0.07604 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 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 : 521057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521057 -22.979586 -22.979586 -65.863675 7.8312741 -5.802999 -199.6193 -22.979586 0 521100 -22.98099 -22.98099 20.072165 21.06157 55.170009 -16.015084 -22.98099 0 521200 -22.981074 -22.981074 0.75797523 1.3246381 1.7952598 -0.84597225 -22.981074 0 521300 -22.981075 -22.981075 -0.5726518 -0.64695534 -0.14959231 -0.92140776 -22.981075 0 521400 -22.981075 -22.981075 0.17066514 -0.0057221502 0.41682593 0.10089162 -22.981075 0 521500 -22.981075 -22.981075 -0.0086456625 0.0098707109 -0.012440327 -0.023367371 -22.981075 0 521600 -22.981075 -22.981075 -0.00032524187 -0.00037913839 -0.00033753635 -0.00025905087 -22.981075 0 521700 -22.981075 -22.981075 -2.1925788e-06 -1.2676362e-05 -3.3481759e-05 3.9580385e-05 -22.981075 0 521800 -22.981075 -22.981075 -6.5302106e-08 4.5097046e-07 3.6723292e-07 -1.0141097e-06 -22.981075 0 521870 -22.981075 -22.981075 -4.0396618e-08 1.9198253e-07 1.6495507e-08 -3.2966789e-07 -22.981075 0 Loop time of 1.96614 on 1 procs for 813 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9795858073 -22.9810752701 -22.9810752701 Force two-norm initial, final = 0.215683 4.95425e-10 Force max component initial, final = 0.206974 3.41829e-10 Final line search alpha, max atom move = 1 3.41829e-10 Iterations, force evaluations = 813 1625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6684 | 1.6684 | 1.6684 | 0.0 | 84.86 Neigh | 0.063465 | 0.063465 | 0.063465 | 0.0 | 3.23 Comm | 0.062393 | 0.062393 | 0.062393 | 0.0 | 3.17 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.05 Other | | 0.1707 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 521870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521870 -22.994845 -22.994845 -68.192114 3.8945915 -4.5242838 -203.94665 -22.994845 0 521900 -22.996309 -22.996309 2.1558466 -2.2693964 6.5423929 2.1945433 -22.996309 0 522000 -22.996427 -22.996427 -0.075019274 0.35442719 0.79236972 -1.3718547 -22.996427 0 522100 -22.99643 -22.99643 0.30163226 0.47860079 -0.144443 0.57073898 -22.99643 0 522200 -22.99643 -22.99643 -0.021914488 -0.16300796 -0.39223202 0.48949651 -22.99643 0 522300 -22.996431 -22.996431 0.014342646 -0.0057297369 -0.022610782 0.071368457 -22.996431 0 522400 -22.996431 -22.996431 0.02968827 0.070484682 -0.11438277 0.1329629 -22.996431 0 522500 -22.996431 -22.996431 0.027753202 0.041978787 -0.011385089 0.05266591 -22.996431 0 522600 -22.996431 -22.996431 -0.0016486128 -0.006368803 -0.00055903874 0.0019820032 -22.996431 0 522700 -22.996431 -22.996431 0.00039393508 0.00051672043 0.0010752152 -0.00041013041 -22.996431 0 522759 -22.996431 -22.996431 0.00064898365 0.00034224424 0.00098352276 0.00062118395 -22.996431 0 Loop time of 1.51638 on 1 procs for 889 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 = -22.9948452354 -22.996430571 -22.996430571 Force two-norm initial, final = 0.220335 1.26807e-06 Force max component initial, final = 0.211353 1.01877e-06 Final line search alpha, max atom move = 1 1.01877e-06 Iterations, force evaluations = 889 1777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2269 | 1.2269 | 1.2269 | 0.0 | 80.91 Neigh | 0.05052 | 0.05052 | 0.05052 | 0.0 | 3.33 Comm | 0.075094 | 0.075094 | 0.075094 | 0.0 | 4.95 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.02 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.07 Other | | 0.1625 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 48 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 : 522759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522759 -23.009856 -23.009856 -65.905358 -1.6429298 -1.85624 -194.2169 -23.009856 0 522800 -23.011219 -23.011219 1.3845285 -8.2726291 11.635614 0.79060027 -23.011219 0 522900 -23.0113 -23.0113 -3.1688318 -4.6446736 -8.7800233 3.9182017 -23.0113 0 523000 -23.011306 -23.011306 -0.1892191 -0.21321 -0.45014025 0.095692957 -23.011306 0 523100 -23.011306 -23.011306 0.024920476 0.024093001 0.038298887 0.01236954 -23.011306 0 523200 -23.011306 -23.011306 -0.0010709394 -0.00036880247 -0.0021733409 -0.00067067488 -23.011306 0 523300 -23.011306 -23.011306 -8.2438749e-06 0.00022685578 0.00011789003 -0.00036947744 -23.011306 0 523400 -23.011306 -23.011306 -1.0124982e-07 -5.5708496e-07 4.5578698e-07 -2.0245149e-07 -23.011306 0 523492 -23.011306 -23.011306 3.4913385e-09 3.8373327e-09 4.2270862e-09 2.4095967e-09 -23.011306 0 Loop time of 1.18757 on 1 procs for 733 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0098559815 -23.0113062965 -23.0113062965 Force two-norm initial, final = 0.209851 1.51023e-10 Force max component initial, final = 0.201167 3.35279e-11 Final line search alpha, max atom move = 0.5 1.67639e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96646 | 0.96646 | 0.96646 | 0.0 | 81.38 Neigh | 0.06162 | 0.06162 | 0.06162 | 0.0 | 5.19 Comm | 0.043177 | 0.043177 | 0.043177 | 0.0 | 3.64 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.07 Other | | 0.1153 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 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 : 523492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523492 -23.02288 -23.02288 -56.31494 -8.9549134 3.7346509 -163.72456 -23.02288 0 523500 -23.023579 -23.023579 -16.683647 2.9531602 -12.173945 -40.830156 -23.023579 0 523600 -23.023903 -23.023903 -0.2970439 2.5226514 -2.3904891 -1.023294 -23.023903 0 523700 -23.023908 -23.023908 -0.11147357 -0.89553062 1.3082839 -0.747174 -23.023908 0 523800 -23.023908 -23.023908 0.041483374 0.17139601 0.07638504 -0.12333092 -23.023908 0 523900 -23.023908 -23.023908 -8.0425603e-05 -0.0009260448 -6.2615238e-05 0.00074738323 -23.023908 0 523917 -23.023908 -23.023908 -6.8840514e-06 0.0004107134 -0.00010804695 -0.00032331861 -23.023908 0 Loop time of 0.724259 on 1 procs for 425 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 = -23.02288039 -23.0239079063 -23.0239079063 Force two-norm initial, final = 0.177246 1.51944e-06 Force max component initial, final = 0.169503 4.25003e-07 Final line search alpha, max atom move = 1 4.25003e-07 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59394 | 0.59394 | 0.59394 | 0.0 | 82.01 Neigh | 0.031148 | 0.031148 | 0.031148 | 0.0 | 4.30 Comm | 0.026515 | 0.026515 | 0.026515 | 0.0 | 3.66 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.07 Other | | 0.07198 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 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 : 523917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523917 -23.031722 -23.031722 -37.053198 -16.300586 11.54222 -106.40123 -23.031722 0 524000 -23.032152 -23.032152 0.59288346 -0.79418396 1.0012199 1.5716145 -23.032152 0 524100 -23.032155 -23.032155 -0.13918852 -0.28167997 -0.031584107 -0.10430148 -23.032155 0 524200 -23.032155 -23.032155 -0.0016963932 -0.0016829815 -0.0027790797 -0.0006271185 -23.032155 0 524273 -23.032155 -23.032155 3.2134396e-09 -2.3722298e-07 2.3839865e-07 8.4646565e-09 -23.032155 0 Loop time of 0.594167 on 1 procs for 356 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.031722379 -23.0321554732 -23.0321554732 Force two-norm initial, final = 0.117036 2.12615e-08 Force max component initial, final = 0.110113 3.8604e-09 Final line search alpha, max atom move = 0.5 1.9302e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48923 | 0.48923 | 0.48923 | 0.0 | 82.34 Neigh | 0.021835 | 0.021835 | 0.021835 | 0.0 | 3.67 Comm | 0.021453 | 0.021453 | 0.021453 | 0.0 | 3.61 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.06 Other | | 0.06117 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 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 : 524273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524273 -23.034531 -23.034531 -11.851297 -23.470558 19.21614 -31.299472 -23.034531 0 524300 -23.034564 -23.034564 0.66793857 2.0136838 -3.9240552 3.9141871 -23.034564 0 524400 -23.034568 -23.034568 -0.47760569 -0.12702671 -0.21861622 -1.0871742 -23.034568 0 524500 -23.034569 -23.034569 0.080414187 -0.13169156 -0.0054522579 0.37838638 -23.034569 0 524600 -23.034569 -23.034569 0.031036383 0.03821893 0.038946785 0.015943433 -23.034569 0 524700 -23.034569 -23.034569 -0.007729116 -0.0041762796 -0.0022798564 -0.016731212 -23.034569 0 524800 -23.034569 -23.034569 -0.0033055219 0.0015851141 0.00038785093 -0.011889531 -23.034569 0 524900 -23.034569 -23.034569 0.0006120234 0.0018633147 0.0014094385 -0.0014366829 -23.034569 0 525000 -23.034569 -23.034569 -2.7672275e-05 -3.0316531e-05 -3.1114814e-05 -2.1585481e-05 -23.034569 0 525100 -23.034569 -23.034569 -7.8557296e-07 -5.8220155e-07 -1.2123748e-06 -5.6214257e-07 -23.034569 0 525200 -23.034569 -23.034569 -1.576648e-08 -3.8765634e-09 -2.1489395e-08 -2.1933482e-08 -23.034569 0 525300 -23.034569 -23.034569 3.2199934e-10 1.5870879e-08 -9.0771416e-09 -5.827739e-09 -23.034569 0 525400 -23.034569 -23.034569 3.6898877e-11 5.868583e-10 -4.9667887e-10 2.0517204e-11 -23.034569 0 Loop time of 1.90399 on 1 procs for 1127 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 = -23.0345310424 -23.0345685629 -23.0345685629 Force two-norm initial, final = 0.0461902 1.02605e-12 Force max component initial, final = 0.0323836 6.07187e-13 Final line search alpha, max atom move = 1 6.07187e-13 Iterations, force evaluations = 1127 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.617 | 1.617 | 1.617 | 0.0 | 84.93 Neigh | 0.0067461 | 0.0067461 | 0.0067461 | 0.0 | 0.35 Comm | 0.068905 | 0.068905 | 0.068905 | 0.0 | 3.62 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.02 Modify | 0.0014503 | 0.0014503 | 0.0014503 | 0.0 | 0.08 Other | | 0.2095 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 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 : 525400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525400 -23.031064 -23.031064 15.485456 -29.399208 27.302336 48.553239 -23.031064 0 525500 -23.03115 -23.03115 -0.82049264 -2.2127925 -1.0140753 0.76538984 -23.03115 0 525600 -23.031151 -23.031151 0.11739657 -0.07232791 0.21955588 0.20496175 -23.031151 0 525700 -23.031151 -23.031151 -0.0025346392 -0.066352061 0.0055854384 0.053162705 -23.031151 0 525800 -23.031151 -23.031151 0.012658278 0.021562638 0.0023365577 0.014075639 -23.031151 0 525900 -23.031151 -23.031151 -0.00021031137 -0.0016053238 0.002937135 -0.0019627453 -23.031151 0 526000 -23.031151 -23.031151 -0.0023441536 -0.0022478288 -0.0031148433 -0.0016697888 -23.031151 0 526100 -23.031151 -23.031151 0.00013688268 -8.3889676e-05 0.00027294233 0.00022159537 -23.031151 0 526106 -23.031151 -23.031151 -1.7128443e-07 6.2643994e-07 2.0937888e-06 -3.234082e-06 -23.031151 0 Loop time of 1.16389 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 = linesearch alpha is zero Energy initial, next-to-last, final = -23.0310637582 -23.0311508662 -23.0311508662 Force two-norm initial, final = 0.0670002 7.71233e-08 Force max component initial, final = 0.0502313 1.73956e-08 Final line search alpha, max atom move = 0.5 8.69778e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98042 | 0.98042 | 0.98042 | 0.0 | 84.24 Neigh | 0.011813 | 0.011813 | 0.011813 | 0.0 | 1.01 Comm | 0.042968 | 0.042968 | 0.042968 | 0.0 | 3.69 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.08 Other | | 0.1276 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 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 : 526106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526106 -23.022889 -23.022889 38.00914 -31.647664 32.440656 113.23443 -23.022889 0 526200 -23.023324 -23.023324 -0.31402442 -0.017152317 -0.74681694 -0.17810399 -23.023324 0 526300 -23.023325 -23.023325 0.0063729488 -0.13816192 -0.083198047 0.24047881 -23.023325 0 526400 -23.023325 -23.023325 0.042568188 0.0020173072 0.068769085 0.056918173 -23.023325 0 526500 -23.023325 -23.023325 0.037672518 0.0406995 0.008624301 0.063693754 -23.023325 0 526600 -23.023325 -23.023325 -0.00094855135 0.019168959 0.020708195 -0.042722808 -23.023325 0 526700 -23.023325 -23.023325 -0.016755535 -0.032665502 -0.01672065 -0.00088045273 -23.023325 0 526800 -23.023325 -23.023325 0.0026059411 0.0018978168 0.0018694864 0.00405052 -23.023325 0 526900 -23.023325 -23.023325 -2.4379487e-05 0.00024824447 -0.00063786778 0.00031648485 -23.023325 0 527000 -23.023325 -23.023325 9.0983199e-07 -5.5798262e-07 8.6190755e-07 2.425571e-06 -23.023325 0 Loop time of 1.44935 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 = -23.0228894389 -23.023324981 -23.023324981 Force two-norm initial, final = 0.13129 3.21616e-09 Force max component initial, final = 0.117159 2.50947e-09 Final line search alpha, max atom move = 1 2.50947e-09 Iterations, force evaluations = 894 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2215 | 1.2215 | 1.2215 | 0.0 | 84.28 Neigh | 0.016062 | 0.016062 | 0.016062 | 0.0 | 1.11 Comm | 0.05302 | 0.05302 | 0.05302 | 0.0 | 3.66 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.0010626 | 0.0010626 | 0.0010626 | 0.0 | 0.07 Other | | 0.1575 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 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 : 527000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527000 -23.012366 -23.012366 52.779956 -29.9311 33.756588 154.51438 -23.012366 0 527100 -23.013118 -23.013118 0.32763668 0.27743496 0.37107898 0.33439611 -23.013118 0 527200 -23.013121 -23.013121 0.053359856 0.13721234 -0.036253187 0.059120414 -23.013121 0 527300 -23.013121 -23.013121 0.056458019 0.14378748 0.17013921 -0.14455264 -23.013121 0 527400 -23.013121 -23.013121 0.065976693 0.23641025 -0.14901076 0.1105306 -23.013121 0 527500 -23.013121 -23.013121 0.000116729 0.00072102341 -0.00049575706 0.00012492064 -23.013121 0 527600 -23.013121 -23.013121 -0.0001563018 -0.00039023763 6.3672767e-06 -8.5035033e-05 -23.013121 0 527700 -23.013121 -23.013121 -1.1296881e-05 8.0954629e-05 -8.3220226e-05 -3.1625044e-05 -23.013121 0 527800 -23.013121 -23.013121 1.2488682e-05 -1.790542e-05 3.3547101e-05 2.1824365e-05 -23.013121 0 527900 -23.013121 -23.013121 2.194413e-05 2.6459947e-05 1.806751e-05 2.1304934e-05 -23.013121 0 528000 -23.013121 -23.013121 5.8354356e-07 1.2629972e-06 2.2419931e-08 4.6521356e-07 -23.013121 0 528100 -23.013121 -23.013121 -9.406338e-09 -1.000054e-08 -6.2341547e-10 -1.7595059e-08 -23.013121 0 528200 -23.013121 -23.013121 -5.6752431e-10 -2.2903673e-09 1.7420249e-09 -1.1542305e-09 -23.013121 0 528207 -23.013121 -23.013121 -1.2889374e-09 -2.1691464e-09 -9.0830396e-10 -7.8936192e-10 -23.013121 0 Loop time of 2.07642 on 1 procs for 1207 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 = -23.012366023 -23.0131207683 -23.0131207683 Force two-norm initial, final = 0.173426 2.78783e-12 Force max component initial, final = 0.159906 2.24592e-12 Final line search alpha, max atom move = 1 2.24592e-12 Iterations, force evaluations = 1207 2411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7243 | 1.7243 | 1.7243 | 0.0 | 83.04 Neigh | 0.042241 | 0.042241 | 0.042241 | 0.0 | 2.03 Comm | 0.077119 | 0.077119 | 0.077119 | 0.0 | 3.71 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.02 Modify | 0.0014775 | 0.0014775 | 0.0014775 | 0.0 | 0.07 Other | | 0.231 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 33 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 : 528207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528207 -23.001399 -23.001399 56.318655 -28.355514 31.809312 165.50217 -23.001399 0 528300 -23.002254 -23.002254 -0.35823727 -0.088397059 -0.60363136 -0.3826834 -23.002254 0 528400 -23.002257 -23.002257 0.26724298 0.5254279 0.44227178 -0.16597076 -23.002257 0 528500 -23.002257 -23.002257 0.089776566 0.077216718 0.17705787 0.015055107 -23.002257 0 528600 -23.002257 -23.002257 -0.00040163195 2.3432937e-05 -0.00058274428 -0.0006455845 -23.002257 0 528700 -23.002257 -23.002257 0.00026968343 0.00021039245 0.00033021486 0.00026844298 -23.002257 0 528800 -23.002257 -23.002257 3.5682956e-08 -1.9758575e-06 -2.0183013e-06 4.1012077e-06 -23.002257 0 528900 -23.002257 -23.002257 -7.7161901e-09 9.0133584e-08 -2.9853895e-08 -8.342826e-08 -23.002257 0 529000 -23.002257 -23.002257 1.1400737e-08 1.7862274e-08 6.1368469e-09 1.020309e-08 -23.002257 0 529044 -23.002257 -23.002257 5.9969895e-10 -2.9373727e-10 2.110046e-09 -1.7211863e-11 -23.002257 0 Loop time of 1.60963 on 1 procs for 837 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 = -23.0013989975 -23.0022573126 -23.0022573126 Force two-norm initial, final = 0.18433 2.2465e-12 Force max component initial, final = 0.171331 2.18494e-12 Final line search alpha, max atom move = 1 2.18494e-12 Iterations, force evaluations = 837 1673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3355 | 1.3355 | 1.3355 | 0.0 | 82.97 Neigh | 0.04097 | 0.04097 | 0.04097 | 0.0 | 2.55 Comm | 0.057192 | 0.057192 | 0.057192 | 0.0 | 3.55 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.02 Modify | 0.0011287 | 0.0011287 | 0.0011287 | 0.0 | 0.07 Other | | 0.1746 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 33 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 : 529044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529044 -22.991165 -22.991165 54.485657 -25.268813 27.854986 160.8708 -22.991165 0 529100 -22.991927 -22.991927 4.1620727 -3.1966982 5.8564313 9.826485 -22.991927 0 529200 -22.991952 -22.991952 0.060549899 0.39777 0.29028412 -0.50640442 -22.991952 0 529300 -22.991953 -22.991953 -0.08373325 -0.057268677 -0.11206897 -0.081862103 -22.991953 0 529400 -22.991953 -22.991953 -0.0003211232 0.010575696 -0.0097655777 -0.0017734881 -22.991953 0 529500 -22.991953 -22.991953 -0.00075738332 0.00039896493 -0.00097068392 -0.001700431 -22.991953 0 529600 -22.991953 -22.991953 7.1826224e-06 6.3974919e-06 3.1883139e-05 -1.6732763e-05 -22.991953 0 529700 -22.991953 -22.991953 -1.9326787e-06 -6.1836823e-06 2.2485137e-06 -1.8628676e-06 -22.991953 0 529800 -22.991953 -22.991953 1.0106765e-07 1.3692259e-07 1.1089962e-07 5.5380747e-08 -22.991953 0 529900 -22.991953 -22.991953 1.9906399e-08 -3.2221349e-09 8.9845321e-09 5.3956801e-08 -22.991953 0 530000 -22.991953 -22.991953 3.1924269e-09 -8.3533137e-09 5.7557937e-09 1.2174801e-08 -22.991953 0 530100 -22.991953 -22.991953 -1.8529787e-09 -2.2246075e-09 -2.0822127e-09 -1.2521159e-09 -22.991953 0 530200 -22.991953 -22.991953 1.5061491e-09 2.5680079e-09 3.4386847e-10 1.6065709e-09 -22.991953 0 530242 -22.991953 -22.991953 1.4404686e-12 -7.9526266e-11 -4.6593718e-11 1.3044139e-10 -22.991953 0 Loop time of 1.85038 on 1 procs for 1198 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 = -22.9911645646 -22.9919527385 -22.9919527385 Force two-norm initial, final = 0.178049 3.73598e-13 Force max component initial, final = 0.166594 1.35076e-13 Final line search alpha, max atom move = 1 1.35076e-13 Iterations, force evaluations = 1198 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5731 | 1.5731 | 1.5731 | 0.0 | 85.02 Neigh | 0.023314 | 0.023314 | 0.023314 | 0.0 | 1.26 Comm | 0.065365 | 0.065365 | 0.065365 | 0.0 | 3.53 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.02 Modify | 0.0013549 | 0.0013549 | 0.0013549 | 0.0 | 0.07 Other | | 0.1869 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530242 -22.98228 -22.98228 47.734919 -21.092149 23.427948 140.86896 -22.98228 0 530300 -22.982877 -22.982877 -5.1412504 -7.6240894 -3.2253928 -4.574269 -22.982877 0 530400 -22.982892 -22.982892 0.25140269 -0.10616639 0.54096746 0.319407 -22.982892 0 530500 -22.982892 -22.982892 0.014626957 -0.032143719 0.081045503 -0.0050209134 -22.982892 0 530600 -22.982892 -22.982892 -2.9630955e-05 0.0016155564 -0.0010319974 -0.00067245187 -22.982892 0 530700 -22.982892 -22.982892 -0.002594583 -0.0018601485 -0.0035553006 -0.0023682999 -22.982892 0 530800 -22.982892 -22.982892 -7.3502918e-05 0.00038496361 -0.00067347633 6.8003971e-05 -22.982892 0 530900 -22.982892 -22.982892 -0.00025842817 2.0153346e-06 -0.00070813229 -6.9167562e-05 -22.982892 0 530948 -22.982892 -22.982892 3.8411712e-06 4.1882677e-05 -2.4331871e-05 -6.0272921e-06 -22.982892 0 Loop time of 1.10347 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9822796994 -22.982892075 -22.982892075 Force two-norm initial, final = 0.15566 4.56371e-07 Force max component initial, final = 0.14593 8.82887e-08 Final line search alpha, max atom move = 0.5 4.41444e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92189 | 0.92189 | 0.92189 | 0.0 | 83.55 Neigh | 0.028836 | 0.028836 | 0.028836 | 0.0 | 2.61 Comm | 0.04004 | 0.04004 | 0.04004 | 0.0 | 3.63 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.02 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.07 Other | | 0.1117 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59733 ave 59733 max 59733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59733 Ave neighs/atom = 514.94 Neighbor list builds = 25 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 : 530948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530948 -22.975039 -22.975039 39.36784 -16.645495 18.533066 116.21595 -22.975039 0 531000 -22.975435 -22.975435 -4.0524453 4.4704379 -7.0179623 -9.6098115 -22.975435 0 531100 -22.975456 -22.975456 -0.13696709 -0.075196018 0.075569977 -0.41127522 -22.975456 0 531200 -22.975456 -22.975456 -0.05242776 0.11609172 -0.041035219 -0.23233978 -22.975456 0 531300 -22.975456 -22.975456 -0.049842175 0.026177235 0.20918879 -0.38489255 -22.975456 0 531400 -22.975456 -22.975456 0.032216631 0.045092966 0.018079187 0.03347774 -22.975456 0 531500 -22.975456 -22.975456 -3.151166e-06 -1.1413235e-05 -5.8174704e-06 7.7772069e-06 -22.975456 0 531600 -22.975456 -22.975456 5.8019616e-08 -1.3688149e-06 1.6442698e-06 -1.0139602e-07 -22.975456 0 531700 -22.975456 -22.975456 -1.4968758e-09 -9.5406237e-11 6.9994284e-10 -5.0951639e-09 -22.975456 0 531788 -22.975456 -22.975456 8.0376825e-10 -1.4199533e-09 -8.0355461e-10 4.6348127e-09 -22.975456 0 Loop time of 1.62108 on 1 procs for 840 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 = -22.9750385436 -22.9754560314 -22.9754560314 Force two-norm initial, final = 0.128127 5.43066e-12 Force max component initial, final = 0.120428 4.80271e-12 Final line search alpha, max atom move = 1 4.80271e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3993 | 1.3993 | 1.3993 | 0.0 | 86.32 Neigh | 0.029946 | 0.029946 | 0.029946 | 0.0 | 1.85 Comm | 0.048013 | 0.048013 | 0.048013 | 0.0 | 2.96 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.06 Other | | 0.1426 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59733 ave 59733 max 59733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59733 Ave neighs/atom = 514.94 Neighbor list builds = 27 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531788 -22.969571 -22.969571 30.009133 -12.553111 13.942099 88.638411 -22.969571 0 531800 -22.969766 -22.969766 -4.2909225 -12.984296 -2.2627494 2.3742774 -22.969766 0 531900 -22.969814 -22.969814 0.1583786 0.19580368 0.22230543 0.057026681 -22.969814 0 532000 -22.969814 -22.969814 -0.0033820588 -0.020213719 -0.01699137 0.027058913 -22.969814 0 532100 -22.969814 -22.969814 0.00028806555 -0.00012827804 0.0010108165 -1.8341821e-05 -22.969814 0 532200 -22.969814 -22.969814 -3.2906519e-05 -6.0590831e-05 -1.1919468e-05 -2.6209259e-05 -22.969814 0 532299 -22.969814 -22.969814 -3.7975556e-07 -4.1782536e-07 -3.4270861e-07 -3.7873272e-07 -22.969814 0 Loop time of 1.4499 on 1 procs for 511 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 = -22.9695712279 -22.9698139349 -22.9698139349 Force two-norm initial, final = 0.0976016 1.00372e-09 Force max component initial, final = 0.0918749 4.33183e-10 Final line search alpha, max atom move = 1 4.33183e-10 Iterations, force evaluations = 511 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1798 | 1.1798 | 1.1798 | 0.0 | 81.37 Neigh | 0.03966 | 0.03966 | 0.03966 | 0.0 | 2.74 Comm | 0.076764 | 0.076764 | 0.076764 | 0.0 | 5.29 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.04 Other | | 0.153 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59773 ave 59773 max 59773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59773 Ave neighs/atom = 515.284 Neighbor list builds = 23 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532299 -22.965942 -22.965942 18.469 -9.7264271 8.4162734 56.717152 -22.965942 0 532300 -22.965948 -22.965948 -12.481081 -16.398616 -11.793676 -9.250952 -22.965948 0 532400 -22.966048 -22.966048 1.0324571 1.5257712 0.64129655 0.93030353 -22.966048 0 532500 -22.966049 -22.966049 0.23000594 0.56760974 0.19734426 -0.07493617 -22.966049 0 532600 -22.966049 -22.966049 0.30338581 0.37326792 0.21481619 0.32207331 -22.966049 0 532700 -22.966049 -22.966049 -0.043466256 -0.06227551 -0.072172717 0.0040494601 -22.966049 0 532800 -22.966049 -22.966049 0.00048811747 0.00047195102 0.00034415207 0.00064824931 -22.966049 0 532900 -22.966049 -22.966049 -1.7084048e-05 -2.3098098e-05 -1.5474472e-05 -1.2679573e-05 -22.966049 0 533000 -22.966049 -22.966049 7.8067954e-08 1.3867741e-07 1.1001579e-07 -1.4489336e-08 -22.966049 0 533005 -22.966049 -22.966049 9.0990126e-10 2.3404678e-08 -2.5964979e-08 5.2900044e-09 -22.966049 0 Loop time of 2.05816 on 1 procs for 706 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.965942428 -22.966049197 -22.966049197 Force two-norm initial, final = 0.0627834 1.24328e-10 Force max component initial, final = 0.0588 2.69217e-11 Final line search alpha, max atom move = 0.5 1.34609e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7413 | 1.7413 | 1.7413 | 0.0 | 84.60 Neigh | 0.011144 | 0.011144 | 0.011144 | 0.0 | 0.54 Comm | 0.088455 | 0.088455 | 0.088455 | 0.0 | 4.30 Output | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.04 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.04 Other | | 0.2157 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533005 -22.964168 -22.964168 9.0713745 -4.0676616 4.0881453 27.19364 -22.964168 0 533100 -22.964193 -22.964193 0.19375956 -0.68178971 -0.052107989 1.3151764 -22.964193 0 533200 -22.964194 -22.964194 -0.10986205 0.0020328704 0.05156581 -0.38318482 -22.964194 0 533300 -22.964194 -22.964194 -0.11990138 -0.11034554 -0.044339007 -0.20501959 -22.964194 0 533400 -22.964194 -22.964194 -0.0082481709 0.0046166432 -0.015813703 -0.013547453 -22.964194 0 533500 -22.964194 -22.964194 6.8289831e-05 0.00020834094 0.0002370406 -0.00024051204 -22.964194 0 533600 -22.964194 -22.964194 1.1216467e-05 1.0041011e-05 5.7896189e-06 1.7818772e-05 -22.964194 0 533700 -22.964194 -22.964194 -8.191797e-10 -2.2359117e-07 1.4883037e-07 7.2303253e-08 -22.964194 0 533711 -22.964194 -22.964194 1.2344755e-09 2.343839e-09 1.0966763e-09 2.6291117e-10 -22.964194 0 Loop time of 1.82302 on 1 procs for 706 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9641677676 -22.9641937129 -22.9641937129 Force two-norm initial, final = 0.0300864 2.12829e-11 Force max component initial, final = 0.028196 5.61848e-12 Final line search alpha, max atom move = 0.5 2.80924e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5442 | 1.5442 | 1.5442 | 0.0 | 84.71 Neigh | 0.020444 | 0.020444 | 0.020444 | 0.0 | 1.12 Comm | 0.067235 | 0.067235 | 0.067235 | 0.0 | 3.69 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0053043 | 0.0053043 | 0.0053043 | 0.0 | 0.29 Other | | 0.1856 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59632 ave 59632 max 59632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59632 Ave neighs/atom = 514.069 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 : 533711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533711 -22.964236 -22.964236 -0.13962367 0.052439477 -0.056310656 -0.41499983 -22.964236 0 533800 -22.964236 -22.964236 0.00020276601 -0.00069375985 -3.9824976e-05 0.0013418829 -22.964236 0 533885 -22.964236 -22.964236 -7.5660974e-07 4.6710862e-06 -1.6037833e-06 -5.3371321e-06 -22.964236 0 Loop time of 0.41334 on 1 procs for 174 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 = -22.9642355081 -22.9642355123 -22.9642355123 Force two-norm initial, final = 0.000448561 7.61427e-09 Force max component initial, final = 0.000430325 5.53422e-09 Final line search alpha, max atom move = 1 5.53422e-09 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36483 | 0.36483 | 0.36483 | 0.0 | 88.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020434 | 0.020434 | 0.020434 | 0.0 | 4.94 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.05 Other | | 0.02786 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533885 -22.966156 -22.966156 -9.3023999 4.1919099 -4.2416778 -27.857432 -22.966156 0 533900 -22.966179 -22.966179 -4.7886338 -9.6910964 -3.3745275 -1.3002774 -22.966179 0 534000 -22.966183 -22.966183 0.13036257 0.34199835 -0.15391976 0.20300912 -22.966183 0 534100 -22.966183 -22.966183 0.085822749 0.14812697 -0.11302445 0.22236574 -22.966183 0 534200 -22.966183 -22.966183 0.013944292 -0.011741908 0.015322047 0.038252737 -22.966183 0 534300 -22.966183 -22.966183 0.025498178 0.028415068 0.026830919 0.021248546 -22.966183 0 534400 -22.966183 -22.966183 5.4036987e-06 -2.5600909e-05 -1.8717992e-05 6.0529998e-05 -22.966183 0 534500 -22.966183 -22.966183 1.2043786e-08 1.9890726e-08 5.5842977e-09 1.0656335e-08 -22.966183 0 534561 -22.966183 -22.966183 -4.6727402e-09 -1.2254227e-09 -6.815508e-09 -5.9772898e-09 -22.966183 0 Loop time of 1.40012 on 1 procs for 676 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 = -22.9661556414 -22.9661827467 -22.9661827467 Force two-norm initial, final = 0.0307661 1.10315e-11 Force max component initial, final = 0.0288861 7.06675e-12 Final line search alpha, max atom move = 1 7.06675e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.229 | 1.229 | 1.229 | 0.0 | 87.78 Neigh | 0.0083489 | 0.0083489 | 0.0083489 | 0.0 | 0.60 Comm | 0.037885 | 0.037885 | 0.037885 | 0.0 | 2.71 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.06 Other | | 0.1239 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 534561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534561 -22.96992 -22.96992 -18.30595 9.5130845 -8.3824988 -56.048435 -22.96992 0 534600 -22.97002 -22.97002 -0.40783299 0.79877141 -0.094593551 -1.9276768 -22.97002 0 534700 -22.970026 -22.970026 -0.36632011 -0.17593829 0.034958586 -0.95798064 -22.970026 0 534800 -22.970027 -22.970027 -0.0010752997 0.15261795 0.050821045 -0.20666489 -22.970027 0 534900 -22.970027 -22.970027 -0.0053473575 -0.023515841 -0.010465044 0.017938812 -22.970027 0 535000 -22.970027 -22.970027 -0.021265414 0.0056522552 -0.041325533 -0.028122965 -22.970027 0 535100 -22.970027 -22.970027 -0.0080505104 -0.0066646903 -0.00086666782 -0.016620173 -22.970027 0 535200 -22.970027 -22.970027 -0.0037113282 -0.0099878606 -0.0019102131 0.00076408918 -22.970027 0 535300 -22.970027 -22.970027 2.8146641e-05 -0.0020147919 0.0032931322 -0.0011939004 -22.970027 0 535400 -22.970027 -22.970027 0.00050318827 0.00039142551 0.00084704164 0.00027109767 -22.970027 0 535500 -22.970027 -22.970027 2.1737998e-05 -3.5305119e-05 6.2218156e-05 3.8300958e-05 -22.970027 0 535600 -22.970027 -22.970027 -2.3674628e-06 -1.1209679e-05 -2.6611395e-06 6.7684302e-06 -22.970027 0 535700 -22.970027 -22.970027 7.2007673e-08 1.3384619e-07 -2.0050004e-07 2.8267686e-07 -22.970027 0 535800 -22.970027 -22.970027 3.1101812e-09 2.681881e-09 5.0115993e-09 1.6370632e-09 -22.970027 0 535810 -22.970027 -22.970027 9.9479842e-10 8.8527603e-10 2.4858026e-09 -3.8668339e-10 -22.970027 0 Loop time of 3.18639 on 1 procs for 1249 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 = -22.9699203505 -22.970026661 -22.970026661 Force two-norm initial, final = 0.0619084 3.41721e-12 Force max component initial, final = 0.0581142 2.57711e-12 Final line search alpha, max atom move = 1 2.57711e-12 Iterations, force evaluations = 1249 2495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7113 | 2.7113 | 2.7113 | 0.0 | 85.09 Neigh | 0.011493 | 0.011493 | 0.011493 | 0.0 | 0.36 Comm | 0.095636 | 0.095636 | 0.095636 | 0.0 | 3.00 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.01 Modify | 0.0015295 | 0.0015295 | 0.0015295 | 0.0 | 0.05 Other | | 0.3661 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 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 : 535810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535810 -22.975506 -22.975506 -27.380734 11.534805 -12.042226 -81.634781 -22.975506 0 535900 -22.975737 -22.975737 1.1212097 -1.9293385 4.9692131 0.32375436 -22.975737 0 536000 -22.975738 -22.975738 0.01864807 0.063138879 -0.17365193 0.16645726 -22.975738 0 536100 -22.975738 -22.975738 -0.023772686 -0.019361591 -0.05955286 0.0075963927 -22.975738 0 536200 -22.975738 -22.975738 -4.8776109e-05 -0.00012726739 0.00010494071 -0.00012400166 -22.975738 0 536300 -22.975738 -22.975738 -0.0015040634 -0.0037196729 1.4767045e-05 -0.00080728434 -22.975738 0 536400 -22.975738 -22.975738 -0.0018893817 0.0016481237 -0.0028023628 -0.0045139059 -22.975738 0 536500 -22.975738 -22.975738 -0.00029515531 -0.00056255444 -0.00034683825 2.3926766e-05 -22.975738 0 536525 -22.975738 -22.975738 -6.8366931e-07 -4.9680124e-05 5.3528612e-05 -5.8994959e-06 -22.975738 0 Loop time of 1.71829 on 1 procs for 715 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9755064243 -22.9757380856 -22.9757380856 Force two-norm initial, final = 0.0898323 2.42996e-07 Force max component initial, final = 0.0846322 5.54839e-08 Final line search alpha, max atom move = 0.5 2.77419e-08 Iterations, force evaluations = 715 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4085 | 1.4085 | 1.4085 | 0.0 | 81.97 Neigh | 0.038178 | 0.038178 | 0.038178 | 0.0 | 2.22 Comm | 0.06564 | 0.06564 | 0.06564 | 0.0 | 3.82 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.05 Other | | 0.2049 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 25 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536525 -22.982855 -22.982855 -34.862182 15.879472 -15.453789 -105.01223 -22.982855 0 536600 -22.98324 -22.98324 -0.92588765 1.1366356 -0.40017617 -3.5141224 -22.98324 0 536700 -22.983246 -22.983246 0.097773597 0.27582583 -0.26913062 0.28662558 -22.983246 0 536800 -22.983246 -22.983246 -0.12935661 -0.34180372 -0.054350831 0.0080847195 -22.983246 0 536900 -22.983246 -22.983246 0.01354701 0.040343067 -0.076843737 0.077141701 -22.983246 0 536975 -22.983246 -22.983246 -0.004486941 -0.0062473259 -0.0052160795 -0.0019974175 -22.983246 0 Loop time of 0.829355 on 1 procs for 450 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 = -22.9828545341 -22.9832458036 -22.9832458036 Force two-norm initial, final = 0.115723 8.72723e-06 Force max component initial, final = 0.108846 6.47342e-06 Final line search alpha, max atom move = 1 6.47342e-06 Iterations, force evaluations = 450 899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66576 | 0.66576 | 0.66576 | 0.0 | 80.27 Neigh | 0.071611 | 0.071611 | 0.071611 | 0.0 | 8.63 Comm | 0.024825 | 0.024825 | 0.024825 | 0.0 | 2.99 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.01 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.05 Other | | 0.06662 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 536975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536975 -22.991799 -22.991799 -42.614111 18.404708 -20.552244 -125.6948 -22.991799 0 537000 -22.992316 -22.992316 1.0821976 0.010384829 7.3116504 -4.0754423 -22.992316 0 537100 -22.992367 -22.992367 0.51003682 0.94323146 0.33843153 0.24844748 -22.992367 0 537200 -22.992368 -22.992368 0.027092457 0.064495009 0.051191458 -0.034409095 -22.992368 0 537300 -22.992368 -22.992368 -0.0018592719 -0.0013482223 -0.001147055 -0.0030825385 -22.992368 0 537400 -22.992368 -22.992368 -0.00042405855 -0.00049873253 -0.00087718942 0.00010374631 -22.992368 0 537500 -22.992368 -22.992368 9.9274757e-05 -6.909941e-07 0.00022883414 6.9681125e-05 -22.992368 0 537600 -22.992368 -22.992368 6.7120878e-06 -5.540089e-07 -1.6825459e-05 3.7515731e-05 -22.992368 0 537693 -22.992368 -22.992368 -1.5784708e-09 -6.2653773e-09 2.6580533e-09 -1.1280883e-09 -22.992368 0 Loop time of 1.73593 on 1 procs for 718 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9917991744 -22.9923675577 -22.9923675577 Force two-norm initial, final = 0.138721 4.92507e-10 Force max component initial, final = 0.13025 9.72339e-11 Final line search alpha, max atom move = 0.5 4.86169e-11 Iterations, force evaluations = 718 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4553 | 1.4553 | 1.4553 | 0.0 | 83.83 Neigh | 0.033791 | 0.033791 | 0.033791 | 0.0 | 1.95 Comm | 0.074326 | 0.074326 | 0.074326 | 0.0 | 4.28 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.05 Other | | 0.1714 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 537693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537693 -23.002001 -23.002001 -47.512644 21.81274 -24.191272 -140.1594 -23.002001 0 537700 -23.002492 -23.002492 -6.3357368 -13.392044 -4.7433673 -0.87179957 -23.002492 0 537800 -23.002723 -23.002723 0.16868225 -0.21960541 0.21991594 0.50573621 -23.002723 0 537900 -23.002724 -23.002724 -0.040923294 -0.089774086 -0.0022036907 -0.030792106 -23.002724 0 538000 -23.002724 -23.002724 -0.001287466 -0.0045048395 0.0016705268 -0.0010280854 -23.002724 0 538100 -23.002724 -23.002724 -5.5047817e-05 -3.645352e-05 0.00020689221 -0.00033558214 -23.002724 0 538146 -23.002724 -23.002724 5.8065738e-07 1.4868692e-06 -4.4042018e-07 6.9552313e-07 -23.002724 0 Loop time of 0.82404 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 = linesearch alpha is zero Energy initial, next-to-last, final = -23.0020009113 -23.0027241351 -23.0027241351 Force two-norm initial, final = 0.155104 1.75707e-08 Force max component initial, final = 0.145194 3.94656e-09 Final line search alpha, max atom move = 0.5 1.97328e-09 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66976 | 0.66976 | 0.66976 | 0.0 | 81.28 Neigh | 0.029657 | 0.029657 | 0.029657 | 0.0 | 3.60 Comm | 0.031106 | 0.031106 | 0.031106 | 0.0 | 3.77 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.07 Other | | 0.09282 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 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 : 538146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538146 -23.012833 -23.012833 -49.064284 24.418953 -27.280993 -144.33081 -23.012833 0 538200 -23.01359 -23.01359 2.8327871 0.6442685 1.9027149 5.9513779 -23.01359 0 538300 -23.013611 -23.013611 -2.1059453 -4.4298665 0.9508885 -2.8388577 -23.013611 0 538400 -23.013613 -23.013613 0.026762916 -0.0040788158 0.070867624 0.013499941 -23.013613 0 538500 -23.013613 -23.013613 4.8436394e-06 7.3017047e-05 -0.0001200039 6.151777e-05 -23.013613 0 538600 -23.013613 -23.013613 -0.00060567251 -0.00059713148 -0.00065074108 -0.00056914497 -23.013613 0 538700 -23.013613 -23.013613 -0.00031329025 -0.00016220141 -9.344602e-05 -0.00068422333 -23.013613 0 538733 -23.013613 -23.013613 -1.6746795e-05 -0.00012847899 8.9541226e-06 6.928448e-05 -23.013613 0 Loop time of 1.54279 on 1 procs for 587 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 = -23.0128333594 -23.0136127084 -23.0136127084 Force two-norm initial, final = 0.16054 2.17775e-07 Force max component initial, final = 0.149464 1.32985e-07 Final line search alpha, max atom move = 1 1.32985e-07 Iterations, force evaluations = 587 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2341 | 1.2341 | 1.2341 | 0.0 | 79.99 Neigh | 0.05236 | 0.05236 | 0.05236 | 0.0 | 3.39 Comm | 0.07558 | 0.07558 | 0.07558 | 0.0 | 4.90 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.05 Other | | 0.1799 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 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 : 538733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538733 -23.023118 -23.023118 -45.577366 26.383584 -29.178491 -133.93719 -23.023118 0 538800 -23.02379 -23.02379 0.72064142 1.4139364 -1.6050121 2.353 -23.02379 0 538900 -23.023801 -23.023801 -0.15028276 -0.14903535 -0.089494307 -0.21231861 -23.023801 0 539000 -23.023802 -23.023802 -0.05285819 0.063921073 -0.0023804414 -0.2201152 -23.023802 0 539100 -23.023802 -23.023802 0.0020835379 -0.010452522 0.012294458 0.0044086783 -23.023802 0 539200 -23.023802 -23.023802 -0.00015828752 0.00030482852 0.00031917804 -0.0010988691 -23.023802 0 539300 -23.023802 -23.023802 9.461968e-05 0.00066789105 0.00082586337 -0.0012098954 -23.023802 0 539400 -23.023802 -23.023802 8.1574195e-05 0.00017759458 0.00017098537 -0.00010385736 -23.023802 0 539439 -23.023802 -23.023802 -1.9021849e-07 3.5873659e-05 -3.4045741e-05 -2.3985735e-06 -23.023802 0 Loop time of 1.24657 on 1 procs for 706 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0231176812 -23.0238015676 -23.0238015676 Force two-norm initial, final = 0.150457 1.53139e-07 Force max component initial, final = 0.138654 3.71189e-08 Final line search alpha, max atom move = 0.5 1.85594e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0369 | 1.0369 | 1.0369 | 0.0 | 83.18 Neigh | 0.041725 | 0.041725 | 0.041725 | 0.0 | 3.35 Comm | 0.045541 | 0.045541 | 0.045541 | 0.0 | 3.65 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.06 Other | | 0.1215 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 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 : 539439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539439 -23.031143 -23.031143 -34.872498 27.039499 -29.170833 -102.48616 -23.031143 0 539500 -23.031537 -23.031537 -0.80234988 -0.34249828 -0.8159926 -1.2485587 -23.031537 0 539600 -23.031543 -23.031543 -0.0079246006 -0.024215905 0.044656511 -0.044214407 -23.031543 0 539700 -23.031543 -23.031543 -0.0079838422 -0.014550271 -0.008445226 -0.00095602918 -23.031543 0 539800 -23.031543 -23.031543 -0.0013994239 -0.0030996388 -0.0011034018 4.7690238e-06 -23.031543 0 539889 -23.031543 -23.031543 -0.00060067727 0.0048605123 0.0026820926 -0.0093446367 -23.031543 0 Loop time of 1.32681 on 1 procs for 450 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 = -23.0311431802 -23.0315428494 -23.0315428494 Force two-norm initial, final = 0.118278 1.13009e-05 Force max component initial, final = 0.106062 9.67124e-06 Final line search alpha, max atom move = 1 9.67124e-06 Iterations, force evaluations = 450 899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0497 | 1.0497 | 1.0497 | 0.0 | 79.12 Neigh | 0.054257 | 0.054257 | 0.054257 | 0.0 | 4.09 Comm | 0.051734 | 0.051734 | 0.051734 | 0.0 | 3.90 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.04 Other | | 0.1704 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 539889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539889 -23.034744 -23.034744 -14.723906 26.969852 -25.964035 -45.177536 -23.034744 0 539900 -23.034808 -23.034808 -11.281146 -15.056743 -15.444992 -3.3417048 -23.034808 0 540000 -23.034822 -23.034822 -1.7484309 -1.0475313 -2.4940699 -1.7036915 -23.034822 0 540100 -23.034823 -23.034823 -0.10173985 0.34125293 -0.31255941 -0.33391307 -23.034823 0 540200 -23.034823 -23.034823 0.072936845 -0.25719593 0.22662414 0.24938232 -23.034823 0 540300 -23.034823 -23.034823 0.021587665 0.091824133 -0.030315015 0.0032538763 -23.034823 0 540400 -23.034823 -23.034823 0.0060513078 0.0023330874 0.0092962721 0.0065245638 -23.034823 0 540500 -23.034823 -23.034823 0.0029705958 0.0064038742 -0.0024663071 0.0049742204 -23.034823 0 540600 -23.034823 -23.034823 0.0015357168 0.00081252496 0.0020495981 0.0017450273 -23.034823 0 540700 -23.034823 -23.034823 2.3726423e-05 1.8990746e-05 1.5524525e-05 3.6663998e-05 -23.034823 0 540800 -23.034823 -23.034823 2.6155681e-06 -1.5399538e-06 -4.2988465e-06 1.3685505e-05 -23.034823 0 540900 -23.034823 -23.034823 5.2509918e-07 4.9608671e-07 5.4834303e-07 5.3086779e-07 -23.034823 0 540991 -23.034823 -23.034823 1.6868463e-07 3.3694165e-07 -3.2893478e-09 1.724016e-07 -23.034823 0 Loop time of 2.29203 on 1 procs for 1102 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 = -23.0347439841 -23.0348232574 -23.0348232574 Force two-norm initial, final = 0.0623845 4.1615e-10 Force max component initial, final = 0.046743 3.48533e-10 Final line search alpha, max atom move = 1 3.48533e-10 Iterations, force evaluations = 1102 2201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9494 | 1.9494 | 1.9494 | 0.0 | 85.05 Neigh | 0.006963 | 0.006963 | 0.006963 | 0.0 | 0.30 Comm | 0.10955 | 0.10955 | 0.10955 | 0.0 | 4.78 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.01 Modify | 0.0013092 | 0.0013092 | 0.0013092 | 0.0 | 0.06 Other | | 0.2245 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 540991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540991 -23.032189 -23.032189 12.573628 23.976653 -20.373588 34.11782 -23.032189 0 541000 -23.032221 -23.032221 -1.0902827 15.591867 -8.0413149 -10.8214 -23.032221 0 541100 -23.032231 -23.032231 -0.39805195 0.12627446 -0.53652769 -0.78390261 -23.032231 0 541200 -23.032231 -23.032231 -0.10282539 -0.32989518 -0.12398588 0.14540489 -23.032231 0 541300 -23.032231 -23.032231 -0.047514067 -0.0070455756 -0.028333867 -0.10716276 -23.032231 0 541400 -23.032232 -23.032232 -0.025323054 -0.027413621 -0.033362712 -0.015192829 -23.032232 0 541500 -23.032232 -23.032232 0.0047332645 0.0026197547 0.018682615 -0.0071025759 -23.032232 0 541600 -23.032232 -23.032232 0.00079728016 0.0055653174 -0.0045098354 0.0013363585 -23.032232 0 541700 -23.032232 -23.032232 1.851882e-05 -0.00036553153 -0.00031671945 0.00073780744 -23.032232 0 541761 -23.032232 -23.032232 1.4210976e-06 8.9879399e-07 1.2408218e-06 2.1236771e-06 -23.032232 0 Loop time of 1.92593 on 1 procs for 770 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0321888899 -23.0322315043 -23.0322315043 Force two-norm initial, final = 0.0492375 4.16805e-09 Force max component initial, final = 0.0352968 2.19703e-09 Final line search alpha, max atom move = 0.5 1.09852e-09 Iterations, force evaluations = 770 1539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6495 | 1.6495 | 1.6495 | 0.0 | 85.65 Neigh | 0.001909 | 0.001909 | 0.001909 | 0.0 | 0.10 Comm | 0.064149 | 0.064149 | 0.064149 | 0.0 | 3.33 Output | 0.015865 | 0.015865 | 0.015865 | 0.0 | 0.82 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.05 Other | | 0.1935 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 541761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541761 -23.023338 -23.023338 42.860135 19.094807 -11.702689 121.18829 -23.023338 0 541800 -23.023798 -23.023798 0.97097879 -2.0023419 4.3188957 0.59638263 -23.023798 0 541900 -23.023822 -23.023822 0.5110739 0.59170286 0.61878652 0.32273233 -23.023822 0 542000 -23.023823 -23.023823 -0.022785855 -0.039710292 -0.015026506 -0.013620767 -23.023823 0 542100 -23.023823 -23.023823 -0.0015615786 -0.001216326 -0.0029739763 -0.00049443346 -23.023823 0 542116 -23.023823 -23.023823 -8.4909026e-08 -3.0560306e-06 1.1746358e-05 -8.9450545e-06 -23.023823 0 Loop time of 0.663352 on 1 procs for 355 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0233382248 -23.0238225373 -23.0238225373 Force two-norm initial, final = 0.133142 1.35667e-07 Force max component initial, final = 0.125385 3.97708e-08 Final line search alpha, max atom move = 0.5 1.98854e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54229 | 0.54229 | 0.54229 | 0.0 | 81.75 Neigh | 0.022983 | 0.022983 | 0.022983 | 0.0 | 3.46 Comm | 0.022363 | 0.022363 | 0.022363 | 0.0 | 3.37 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.01 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.06 Other | | 0.07519 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542116 -23.009933 -23.009933 66.328026 11.019285 -3.9520383 191.91683 -23.009933 0 542200 -23.011084 -23.011084 -1.7712379 -1.2685997 0.073531942 -4.118646 -23.011084 0 542300 -23.011094 -23.011094 -0.37156303 -0.86912024 -0.32198198 0.076413139 -23.011094 0 542400 -23.011095 -23.011095 0.03894442 0.056502285 0.16051472 -0.10018374 -23.011095 0 542500 -23.011095 -23.011095 0.015009136 0.0048702363 0.02174271 0.018414462 -23.011095 0 542600 -23.011095 -23.011095 7.7968457e-05 -5.5796175e-05 5.2627208e-05 0.00023707434 -23.011095 0 542700 -23.011095 -23.011095 2.1836033e-06 2.007983e-06 -5.4136443e-06 9.9564713e-06 -23.011095 0 542800 -23.011095 -23.011095 5.4441976e-07 1.8720705e-06 -1.44946e-06 1.2106489e-06 -23.011095 0 542900 -23.011095 -23.011095 6.2334271e-09 1.3670929e-09 1.5038997e-08 2.2941914e-09 -23.011095 0 543000 -23.011095 -23.011095 2.8440524e-10 1.3544155e-09 -1.843604e-10 -3.1683937e-10 -23.011095 0 543005 -23.011095 -23.011095 -2.2243339e-10 1.4796692e-10 -4.3551576e-10 -3.7975134e-10 -23.011095 0 Loop time of 1.92832 on 1 procs for 889 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 = -23.0099329012 -23.0110946218 -23.0110946218 Force two-norm initial, final = 0.207993 7.22913e-13 Force max component initial, final = 0.198613 4.50885e-13 Final line search alpha, max atom move = 1 4.50885e-13 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6068 | 1.6068 | 1.6068 | 0.0 | 83.33 Neigh | 0.041662 | 0.041662 | 0.041662 | 0.0 | 2.16 Comm | 0.067518 | 0.067518 | 0.067518 | 0.0 | 3.50 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.06 Other | | 0.211 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 543005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543005 -22.994479 -22.994479 79.338916 1.2067151 2.4628293 234.3472 -22.994479 0 543100 -22.99613 -22.99613 2.3680667 2.1191771 2.4439366 2.5410863 -22.99613 0 543200 -22.996141 -22.996141 -0.22997825 -0.39873951 0.13831471 -0.42950995 -22.996141 0 543300 -22.996141 -22.996141 0.084699936 0.30978046 -0.21490857 0.15922792 -22.996141 0 543400 -22.996141 -22.996141 0.0054945024 0.019056397 0.0075667593 -0.010139649 -22.996141 0 543500 -22.996141 -22.996141 0.0023781504 0.003582916 0.0013270073 0.0022245277 -22.996141 0 543600 -22.996141 -22.996141 -4.1397709e-05 -8.1358808e-05 2.9130364e-05 -7.1964684e-05 -22.996141 0 543700 -22.996141 -22.996141 1.2417769e-07 -4.9612149e-07 -5.2977292e-07 1.3984275e-06 -22.996141 0 543722 -22.996141 -22.996141 3.3126174e-08 2.4676435e-08 8.465732e-08 -9.9552326e-09 -22.996141 0 Loop time of 1.40243 on 1 procs for 717 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9944789746 -22.9961411767 -22.9961411767 Force two-norm initial, final = 0.253473 3.06163e-10 Force max component initial, final = 0.242619 8.76831e-11 Final line search alpha, max atom move = 0.5 4.38415e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1496 | 1.1496 | 1.1496 | 0.0 | 81.97 Neigh | 0.072672 | 0.072672 | 0.072672 | 0.0 | 5.18 Comm | 0.045503 | 0.045503 | 0.045503 | 0.0 | 3.24 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.06 Other | | 0.1335 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 543722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543722 -22.978932 -22.978932 84.115894 -4.1320744 5.7917348 250.68802 -22.978932 0 543800 -22.980742 -22.980742 0.20234869 -4.3327878 5.315503 -0.37566911 -22.980742 0 543900 -22.980764 -22.980764 0.30934453 0.51053252 -0.78231125 1.1998123 -22.980764 0 544000 -22.980764 -22.980764 0.012106015 0.039966569 -0.012104574 0.008456049 -22.980764 0 544100 -22.980764 -22.980764 5.0030181e-05 -0.0027159659 -0.0014485674 0.0043146238 -22.980764 0 544110 -22.980764 -22.980764 0.00025363094 -7.2294519e-05 0.0008150526 1.8134729e-05 -22.980764 0 Loop time of 0.866155 on 1 procs for 388 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 = -22.978932095 -22.9807640808 -22.9807640808 Force two-norm initial, final = 0.270927 1.13972e-06 Force max component initial, final = 0.25966 8.44612e-07 Final line search alpha, max atom move = 1 8.44612e-07 Iterations, force evaluations = 388 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69718 | 0.69718 | 0.69718 | 0.0 | 80.49 Neigh | 0.045045 | 0.045045 | 0.045045 | 0.0 | 5.20 Comm | 0.037878 | 0.037878 | 0.037878 | 0.0 | 4.37 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.05 Other | | 0.08545 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 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 : 544110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544110 -22.964429 -22.964429 80.233983 -9.9312888 7.2178632 243.41537 -22.964429 0 544200 -22.96613 -22.96613 1.2970939 0.81057308 1.1521339 1.9285746 -22.96613 0 544300 -22.966135 -22.966135 0.00062851434 -0.6288397 -0.41112752 1.0418528 -22.966135 0 544400 -22.966136 -22.966136 -0.080316944 -0.43845249 0.21810091 -0.020599253 -22.966136 0 544500 -22.966136 -22.966136 -0.011278098 -0.015321489 -0.0096328906 -0.0088799156 -22.966136 0 544600 -22.966136 -22.966136 -0.00064350661 -0.00022236107 -0.00089973326 -0.0008084255 -22.966136 0 544700 -22.966136 -22.966136 -1.9324073e-05 -7.0827193e-05 -2.6767163e-05 3.9622137e-05 -22.966136 0 544760 -22.966136 -22.966136 -7.5602956e-07 7.5846143e-06 -1.2987344e-06 -8.5539686e-06 -22.966136 0 Loop time of 1.4579 on 1 procs for 650 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9644293615 -22.9661357385 -22.9661357385 Force two-norm initial, final = 0.263162 1.28125e-08 Force max component initial, final = 0.252258 8.86431e-09 Final line search alpha, max atom move = 1 8.86431e-09 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1884 | 1.1884 | 1.1884 | 0.0 | 81.51 Neigh | 0.07331 | 0.07331 | 0.07331 | 0.0 | 5.03 Comm | 0.068509 | 0.068509 | 0.068509 | 0.0 | 4.70 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.06 Other | | 0.1267 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59630 ave 59630 max 59630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59630 Ave neighs/atom = 514.052 Neighbor list builds = 33 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 : 544760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544760 -22.961288 -22.961288 24.212504 5.68274 -7.0855927 74.040366 -22.961288 0 544800 -22.961446 -22.961446 -5.9077244 -10.573865 -1.084674 -6.0646338 -22.961446 0 544900 -22.961458 -22.961458 -0.18024691 0.16608601 -1.6727426 0.96591588 -22.961458 0 545000 -22.961458 -22.961458 -0.63755395 -0.46513492 -0.041107166 -1.4064198 -22.961458 0 545100 -22.961459 -22.961459 0.0081547334 0.37841555 -0.061981169 -0.29197018 -22.961459 0 545200 -22.961459 -22.961459 -0.0073154336 0.018259746 0.085975428 -0.12618148 -22.961459 0 545300 -22.961459 -22.961459 -0.0021223863 0.0017578143 -0.0074266317 -0.00069834155 -22.961459 0 545400 -22.961459 -22.961459 -0.00018291869 -0.0016115401 0.00052275816 0.00054002582 -22.961459 0 545500 -22.961459 -22.961459 6.5139522e-06 1.0809779e-05 3.5785533e-06 5.1535249e-06 -22.961459 0 545600 -22.961459 -22.961459 -7.6264813e-07 -3.1553073e-06 3.2777214e-07 5.3959075e-07 -22.961459 0 545700 -22.961459 -22.961459 -1.806502e-08 4.8891545e-09 -2.5999765e-08 -3.3084449e-08 -22.961459 0 545799 -22.961459 -22.961459 -6.4823987e-10 -1.0443298e-09 -1.4571151e-09 5.5672529e-10 -22.961459 0 Loop time of 1.80737 on 1 procs for 1039 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 = -22.9612880537 -22.9614589726 -22.9614589726 Force two-norm initial, final = 0.0804648 2.14401e-12 Force max component initial, final = 0.0767692 1.5111e-12 Final line search alpha, max atom move = 1 1.5111e-12 Iterations, force evaluations = 1039 2077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5228 | 1.5228 | 1.5228 | 0.0 | 84.25 Neigh | 0.01621 | 0.01621 | 0.01621 | 0.0 | 0.90 Comm | 0.062056 | 0.062056 | 0.062056 | 0.0 | 3.43 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.02 Modify | 0.0011501 | 0.0011501 | 0.0011501 | 0.0 | 0.06 Other | | 0.2049 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59598 ave 59598 max 59598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59598 Ave neighs/atom = 513.776 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545799 -22.946744 -22.946744 75.483266 -10.5131 5.8428025 231.1201 -22.946744 0 545800 -22.94683 -22.94683 -48.902724 -58.909097 -53.17844 -34.620635 -22.94683 0 545900 -22.948204 -22.948204 -1.5374076 -0.31354243 -1.8854646 -2.4132158 -22.948204 0 546000 -22.948218 -22.948218 1.1707132 1.5064494 1.6853062 0.3203839 -22.948218 0 546100 -22.948224 -22.948224 -0.094327022 -0.077200735 -0.25893411 0.053153784 -22.948224 0 546200 -22.948224 -22.948224 -0.056826234 0.028083481 -0.080599144 -0.11796304 -22.948224 0 546300 -22.948224 -22.948224 -0.013216654 -0.012079443 -0.0088937417 -0.018676777 -22.948224 0 546400 -22.948224 -22.948224 -0.0002372944 -0.00025872497 -0.0002677374 -0.00018542083 -22.948224 0 546500 -22.948224 -22.948224 -4.6531408e-06 -3.293523e-06 -2.962022e-06 -7.7038775e-06 -22.948224 0 546544 -22.948224 -22.948224 -5.0262531e-09 3.420166e-08 3.7540974e-08 -8.6821394e-08 -22.948224 0 Loop time of 1.66518 on 1 procs for 745 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9467444096 -22.9482239122 -22.9482239122 Force two-norm initial, final = 0.249372 2.66076e-10 Force max component initial, final = 0.239679 9.00344e-11 Final line search alpha, max atom move = 0.5 4.50172e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3976 | 1.3976 | 1.3976 | 0.0 | 83.93 Neigh | 0.039762 | 0.039762 | 0.039762 | 0.0 | 2.39 Comm | 0.06312 | 0.06312 | 0.06312 | 0.0 | 3.79 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.06 Other | | 0.1635 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59566 ave 59566 max 59566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59566 Ave neighs/atom = 513.5 Neighbor list builds = 33 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 : 546544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546544 -22.935721 -22.935721 63.489763 -12.795061 5.65192 197.61243 -22.935721 0 546600 -22.936801 -22.936801 -11.129336 -2.7644881 -20.251463 -10.372059 -22.936801 0 546700 -22.936837 -22.936837 0.16338748 0.51855939 -0.13583967 0.10744273 -22.936837 0 546800 -22.936837 -22.936837 0.082034858 0.017085197 0.10001804 0.12900133 -22.936837 0 546900 -22.936837 -22.936837 -0.00028722175 -0.0026293454 5.5015737e-05 0.0017126644 -22.936837 0 547000 -22.936837 -22.936837 -0.0018201448 -0.00059669787 -0.0017860726 -0.0030776639 -22.936837 0 547100 -22.936837 -22.936837 -1.1237693e-06 5.4522638e-06 -4.8613786e-06 -3.9621931e-06 -22.936837 0 547200 -22.936837 -22.936837 -1.1369568e-05 -1.3075988e-05 -1.5001237e-05 -6.0314788e-06 -22.936837 0 547300 -22.936837 -22.936837 3.0756907e-07 -1.1011083e-07 8.8767179e-08 9.4405086e-07 -22.936837 0 547400 -22.936837 -22.936837 -1.0448515e-07 6.5218608e-08 -2.7658354e-07 -1.0209051e-07 -22.936837 0 547500 -22.936837 -22.936837 -4.6110311e-08 -1.0849644e-07 5.5561544e-10 -3.0390106e-08 -22.936837 0 547600 -22.936837 -22.936837 -5.1980862e-09 -7.1008044e-09 -5.0107162e-09 -3.482738e-09 -22.936837 0 547626 -22.936837 -22.936837 -1.1370044e-08 -3.1498755e-09 -2.371849e-08 -7.2417675e-09 -22.936837 0 Loop time of 2.44318 on 1 procs for 1082 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 = -22.9357212219 -22.9368372735 -22.9368372735 Force two-norm initial, final = 0.213633 2.6527e-11 Force max component initial, final = 0.205033 2.46188e-11 Final line search alpha, max atom move = 1 2.46188e-11 Iterations, force evaluations = 1082 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0138 | 2.0138 | 2.0138 | 0.0 | 82.43 Neigh | 0.052253 | 0.052253 | 0.052253 | 0.0 | 2.14 Comm | 0.096962 | 0.096962 | 0.096962 | 0.0 | 3.97 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.01 Modify | 0.0014143 | 0.0014143 | 0.0014143 | 0.0 | 0.06 Other | | 0.2785 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59542 ave 59542 max 59542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59542 Ave neighs/atom = 513.293 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 : 547626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547626 -22.926538 -22.926538 52.417037 -13.017912 4.2219383 166.04708 -22.926538 0 547700 -22.927321 -22.927321 0.0066183308 -0.41114786 0.29367056 0.1373323 -22.927321 0 547800 -22.927333 -22.927333 -0.10465115 -0.097518373 0.00047996105 -0.21691504 -22.927333 0 547900 -22.927333 -22.927333 0.26429652 0.20495458 0.20139772 0.38653727 -22.927333 0 548000 -22.927333 -22.927333 0.0028642358 0.0062408836 -0.0016923224 0.0040441462 -22.927333 0 548100 -22.927333 -22.927333 0.0027562491 3.8824441e-05 0.0047617944 0.0034681284 -22.927333 0 548200 -22.927333 -22.927333 0.0023859886 0.0036568062 -0.0016621502 0.0051633098 -22.927333 0 548300 -22.927333 -22.927333 1.6931196e-05 -1.2495332e-05 7.8845061e-05 -1.5556142e-05 -22.927333 0 548400 -22.927333 -22.927333 -5.4064785e-08 2.3292185e-05 -3.2468304e-05 9.0139244e-06 -22.927333 0 548500 -22.927333 -22.927333 -2.5808567e-06 -3.4942515e-06 -2.8231776e-06 -1.4251408e-06 -22.927333 0 548590 -22.927333 -22.927333 -8.2887995e-08 -8.6670187e-07 -8.3603543e-07 1.4540733e-06 -22.927333 0 Loop time of 2.10392 on 1 procs for 964 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 = -22.9265377594 -22.927332841 -22.927332841 Force two-norm initial, final = 0.179601 2.20217e-09 Force max component initial, final = 0.172358 1.50933e-09 Final line search alpha, max atom move = 1 1.50933e-09 Iterations, force evaluations = 964 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.722 | 1.722 | 1.722 | 0.0 | 81.85 Neigh | 0.039461 | 0.039461 | 0.039461 | 0.0 | 1.88 Comm | 0.063323 | 0.063323 | 0.063323 | 0.0 | 3.01 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.02 Modify | 0.0037529 | 0.0037529 | 0.0037529 | 0.0 | 0.18 Other | | 0.275 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59524 ave 59524 max 59524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59524 Ave neighs/atom = 513.138 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 : 548590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548590 -22.91916 -22.91916 41.796325 -12.013756 3.7823583 133.62037 -22.91916 0 548600 -22.919576 -22.919576 19.723156 45.936506 -10.63447 23.867434 -22.919576 0 548700 -22.919683 -22.919683 1.1671437 1.8117623 0.9479535 0.74171536 -22.919683 0 548800 -22.919683 -22.919683 0.11542423 -0.018494248 0.2475931 0.11717383 -22.919683 0 548900 -22.919683 -22.919683 -0.0023025673 0.0027781581 -0.032857522 0.023171662 -22.919683 0 549000 -22.919684 -22.919684 -4.4262374e-05 -0.022306752 -0.010986972 0.033160937 -22.919684 0 549100 -22.919684 -22.919684 0.011274323 0.032723211 0.043847232 -0.042747474 -22.919684 0 549200 -22.919684 -22.919684 -0.008838398 -0.019079445 -0.019034128 0.011598378 -22.919684 0 549300 -22.919684 -22.919684 0.0031369078 0.0029736777 0.0034625783 0.0029744674 -22.919684 0 549400 -22.919684 -22.919684 -6.9616866e-05 -6.4624268e-05 -5.9073987e-05 -8.5152341e-05 -22.919684 0 549500 -22.919684 -22.919684 1.2406892e-06 1.2729354e-07 1.5876168e-06 2.0071572e-06 -22.919684 0 549600 -22.919684 -22.919684 -6.960323e-08 -7.8500764e-08 -3.6098085e-08 -9.4210841e-08 -22.919684 0 549700 -22.919684 -22.919684 3.3048984e-10 -1.5230544e-09 4.3607322e-11 2.4709166e-09 -22.919684 0 549736 -22.919684 -22.919684 1.4884843e-09 1.1752367e-09 1.4828927e-09 1.8073235e-09 -22.919684 0 Loop time of 2.6904 on 1 procs for 1146 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 = -22.9191598001 -22.919683504 -22.919683504 Force two-norm initial, final = 0.144667 3.18826e-12 Force max component initial, final = 0.138751 1.87672e-12 Final line search alpha, max atom move = 1 1.87672e-12 Iterations, force evaluations = 1146 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2582 | 2.2582 | 2.2582 | 0.0 | 83.94 Neigh | 0.020577 | 0.020577 | 0.020577 | 0.0 | 0.76 Comm | 0.092647 | 0.092647 | 0.092647 | 0.0 | 3.44 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.01 Modify | 0.0014856 | 0.0014856 | 0.0014856 | 0.0 | 0.06 Other | | 0.3171 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59476 ave 59476 max 59476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59476 Ave neighs/atom = 512.724 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 : 549736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549736 -22.913517 -22.913517 32.234443 -9.4129489 3.3558518 102.76043 -22.913517 0 549800 -22.91382 -22.91382 -1.0567456 5.7799449 -7.2806307 -1.6695509 -22.91382 0 549900 -22.913828 -22.913828 -0.1094375 -0.85306952 0.26479399 0.25996303 -22.913828 0 550000 -22.913829 -22.913829 0.54010017 0.87675639 0.086492851 0.65705128 -22.913829 0 550100 -22.913829 -22.913829 0.23448684 0.30925166 0.36910004 0.025108826 -22.913829 0 550200 -22.913829 -22.913829 0.0079830601 -0.00088613086 0.005040254 0.019795057 -22.913829 0 550300 -22.913829 -22.913829 0.00021061798 0.00018262012 0.00020319663 0.0002460372 -22.913829 0 550400 -22.913829 -22.913829 1.2757237e-05 9.8458877e-06 1.6036258e-05 1.2389564e-05 -22.913829 0 550447 -22.913829 -22.913829 -1.3468593e-09 -7.60136e-08 -2.3745467e-07 3.094277e-07 -22.913829 0 Loop time of 1.17464 on 1 procs for 711 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9135171346 -22.913829289 -22.913829289 Force two-norm initial, final = 0.111232 9.37897e-10 Force max component initial, final = 0.10674 3.2141e-10 Final line search alpha, max atom move = 0.5 1.60705e-10 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99205 | 0.99205 | 0.99205 | 0.0 | 84.46 Neigh | 0.025068 | 0.025068 | 0.025068 | 0.0 | 2.13 Comm | 0.039601 | 0.039601 | 0.039601 | 0.0 | 3.37 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.07 Other | | 0.1169 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59516 ave 59516 max 59516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59516 Ave neighs/atom = 513.069 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 : 550447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550447 -22.909554 -22.909554 22.347002 -7.2980301 2.127947 72.211089 -22.909554 0 550500 -22.909705 -22.909705 2.4772015 2.9339215 2.3782802 2.1194028 -22.909705 0 550600 -22.90971 -22.90971 -0.13435903 -0.15814996 -0.10900622 -0.1359209 -22.90971 0 550700 -22.90971 -22.90971 -0.0022195625 0.017344932 -0.013939583 -0.010064036 -22.90971 0 550800 -22.90971 -22.90971 -0.00012847643 -1.0260883e-05 0.00086891316 -0.0012440816 -22.90971 0 550900 -22.90971 -22.90971 8.3813355e-06 1.7362821e-05 1.2281661e-05 -4.5004756e-06 -22.90971 0 551000 -22.90971 -22.90971 -3.9702715e-07 9.217439e-07 2.2516283e-06 -4.3644537e-06 -22.90971 0 551100 -22.90971 -22.90971 -6.2617182e-08 -4.7226612e-08 -8.5427953e-08 -5.5196981e-08 -22.90971 0 551200 -22.90971 -22.90971 2.3279972e-08 3.1167559e-08 1.3666391e-08 2.5005967e-08 -22.90971 0 551268 -22.90971 -22.90971 1.1183732e-09 -4.8659625e-09 3.0576374e-09 5.1634447e-09 -22.90971 0 Loop time of 1.33815 on 1 procs for 821 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 = -22.9095536387 -22.9097097248 -22.9097097248 Force two-norm initial, final = 0.0781997 8.21572e-12 Force max component initial, final = 0.0750257 5.36471e-12 Final line search alpha, max atom move = 1 5.36471e-12 Iterations, force evaluations = 821 1641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1421 | 1.1421 | 1.1421 | 0.0 | 85.35 Neigh | 0.015572 | 0.015572 | 0.015572 | 0.0 | 1.16 Comm | 0.045618 | 0.045618 | 0.045618 | 0.0 | 3.41 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.07 Other | | 0.1337 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59496 ave 59496 max 59496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59496 Ave neighs/atom = 512.897 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 : 551268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551268 -22.907211 -22.907211 13.046435 -4.3832328 1.0487659 42.473772 -22.907211 0 551300 -22.907262 -22.907262 -2.5355691 -4.6019216 -3.0650624 0.060276765 -22.907262 0 551400 -22.907266 -22.907266 -0.20542802 -0.63513751 0.14727051 -0.12841705 -22.907266 0 551500 -22.907266 -22.907266 -0.075994394 -0.20377816 -0.096511063 0.07230604 -22.907266 0 551600 -22.907266 -22.907266 0.00055077349 -0.0044860284 -0.0019821517 0.0081205006 -22.907266 0 551700 -22.907266 -22.907266 4.3001522e-05 7.9312794e-05 7.7952041e-05 -2.8260269e-05 -22.907266 0 551800 -22.907266 -22.907266 4.2379666e-07 7.3143249e-08 6.5521556e-08 1.1327252e-06 -22.907266 0 551900 -22.907266 -22.907266 -1.6322702e-08 -1.2576725e-08 -1.3602763e-08 -2.2788619e-08 -22.907266 0 551980 -22.907266 -22.907266 -7.7933219e-10 -5.7266585e-10 4.9859604e-10 -2.2639268e-09 -22.907266 0 Loop time of 2.08342 on 1 procs for 712 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 = -22.9072109213 -22.9072657721 -22.9072657721 Force two-norm initial, final = 0.0459938 2.51673e-12 Force max component initial, final = 0.044137 2.35258e-12 Final line search alpha, max atom move = 1 2.35258e-12 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7781 | 1.7781 | 1.7781 | 0.0 | 85.35 Neigh | 0.0093591 | 0.0093591 | 0.0093591 | 0.0 | 0.45 Comm | 0.042091 | 0.042091 | 0.042091 | 0.0 | 2.02 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.05 Other | | 0.2527 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59512 ave 59512 max 59512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59512 Ave neighs/atom = 513.034 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 : 551980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551980 -22.906476 -22.906476 4.7696784 -0.26557302 0.64673769 13.92787 -22.906476 0 552000 -22.906481 -22.906481 -0.7119417 0.53215958 -2.4559422 -0.21204244 -22.906481 0 552100 -22.906481 -22.906481 0.0037893845 0.013134012 0.0031144928 -0.0048803514 -22.906481 0 552168 -22.906481 -22.906481 0.00095091443 0.00029285752 0.0018084606 0.00075142515 -22.906481 0 Loop time of 0.666702 on 1 procs for 188 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9064755324 -22.9064814483 -22.9064814483 Force two-norm initial, final = 0.0150085 2.0613e-06 Force max component initial, final = 0.0144748 1.87954e-06 Final line search alpha, max atom move = 1 1.87954e-06 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53634 | 0.53634 | 0.53634 | 0.0 | 80.45 Neigh | 0.020329 | 0.020329 | 0.020329 | 0.0 | 3.05 Comm | 0.04322 | 0.04322 | 0.04322 | 0.0 | 6.48 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.06 Other | | 0.06635 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59480 ave 59480 max 59480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59480 Ave neighs/atom = 512.759 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 : 552168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552168 -22.907332 -22.907332 -3.9441036 1.7303105 0.36845767 -13.931079 -22.907332 0 552200 -22.907338 -22.907338 0.2952171 -1.3360138 1.1092258 1.1124393 -22.907338 0 552300 -22.907338 -22.907338 0.056845528 0.094564966 0.081648297 -0.0056766804 -22.907338 0 552400 -22.907338 -22.907338 0.0082754175 0.032810008 -0.0085678705 0.00058411502 -22.907338 0 552500 -22.907338 -22.907338 0.00036448123 0.00016948232 9.4774865e-05 0.00082918649 -22.907338 0 552600 -22.907338 -22.907338 -3.3474276e-05 -4.351633e-05 -2.1257262e-05 -3.5649236e-05 -22.907338 0 552700 -22.907338 -22.907338 5.9426547e-08 1.3623774e-06 -7.307003e-07 -4.5339741e-07 -22.907338 0 552800 -22.907338 -22.907338 1.11429e-08 4.0592666e-09 1.5736313e-08 1.3633119e-08 -22.907338 0 552900 -22.907338 -22.907338 1.3106698e-10 1.345617e-10 1.584126e-10 1.0022664e-10 -22.907338 0 552906 -22.907338 -22.907338 6.1975294e-11 -1.2226521e-10 -3.7649606e-11 3.458407e-10 -22.907338 0 Loop time of 1.874 on 1 procs for 738 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 = -22.9073316742 -22.907337965 -22.907337965 Force two-norm initial, final = 0.0151424 4.69999e-13 Force max component initial, final = 0.0144786 3.59435e-13 Final line search alpha, max atom move = 1 3.59435e-13 Iterations, force evaluations = 738 1475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5947 | 1.5947 | 1.5947 | 0.0 | 85.10 Neigh | 0.0030031 | 0.0030031 | 0.0030031 | 0.0 | 0.16 Comm | 0.068178 | 0.068178 | 0.068178 | 0.0 | 3.64 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.06 Other | | 0.2068 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59504 ave 59504 max 59504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59504 Ave neighs/atom = 512.966 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552906 -22.909783 -22.909783 -12.450379 4.6663378 -0.61859266 -41.398883 -22.909783 0 553000 -22.909838 -22.909838 0.27843959 0.012406027 0.39638962 0.42652313 -22.909838 0 553100 -22.909839 -22.909839 0.078395064 0.079814621 0.1054507 0.049919869 -22.909839 0 553200 -22.909839 -22.909839 0.0089725596 -0.071702808 0.091787299 0.0068331879 -22.909839 0 553300 -22.909839 -22.909839 -0.0044135645 -0.010356443 -0.00067068127 -0.002213569 -22.909839 0 553400 -22.909839 -22.909839 0.00029672687 0.00031088269 0.00032474779 0.00025455013 -22.909839 0 553500 -22.909839 -22.909839 -0.00024738927 -0.00018634648 -0.00032527197 -0.00023054936 -22.909839 0 553600 -22.909839 -22.909839 9.639925e-06 1.3031507e-05 6.7323304e-06 9.1559376e-06 -22.909839 0 553612 -22.909839 -22.909839 4.2467043e-10 -6.4272546e-08 1.385613e-07 -7.3014741e-08 -22.909839 0 Loop time of 2.10433 on 1 procs for 706 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.909783471 -22.9098387658 -22.9098387658 Force two-norm initial, final = 0.0448732 2.1323e-09 Force max component initial, final = 0.0430246 5.01436e-10 Final line search alpha, max atom move = 0.5 2.50718e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7972 | 1.7972 | 1.7972 | 0.0 | 85.41 Neigh | 0.0076935 | 0.0076935 | 0.0076935 | 0.0 | 0.37 Comm | 0.067059 | 0.067059 | 0.067059 | 0.0 | 3.19 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.008723 | 0.008723 | 0.008723 | 0.0 | 0.41 Other | | 0.2234 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 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 : 553612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553612 -22.913869 -22.913869 -20.838601 7.1984709 -1.623341 -68.090934 -22.913869 0 553700 -22.91402 -22.91402 -0.16787077 -0.31772333 -0.35885877 0.1729698 -22.91402 0 553800 -22.914021 -22.914021 -0.3524668 -0.25228486 -0.14058595 -0.66452959 -22.914021 0 553900 -22.914021 -22.914021 -0.18288327 -0.38660907 -0.2427626 0.080721867 -22.914021 0 554000 -22.914021 -22.914021 0.13135949 0.05067613 0.053707955 0.2896944 -22.914021 0 554100 -22.914021 -22.914021 0.002026343 0.0022248778 -0.0074575902 0.011311741 -22.914021 0 554138 -22.914021 -22.914021 0.00061192394 0.00054272578 0.00018559909 0.001107447 -22.914021 0 Loop time of 1.47852 on 1 procs for 526 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 = -22.9138689514 -22.9140212338 -22.9140212338 Force two-norm initial, final = 0.073764 1.49963e-06 Force max component initial, final = 0.0707574 1.15081e-06 Final line search alpha, max atom move = 1 1.15081e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2058 | 1.2058 | 1.2058 | 0.0 | 81.55 Neigh | 0.028714 | 0.028714 | 0.028714 | 0.0 | 1.94 Comm | 0.048531 | 0.048531 | 0.048531 | 0.0 | 3.28 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.05 Other | | 0.1946 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 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 : 554138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554138 -22.919633 -22.919633 -30.029379 7.6497197 -3.1877859 -94.550072 -22.919633 0 554200 -22.919922 -22.919922 -5.9473363 -5.4190631 -5.4596569 -6.963289 -22.919922 0 554300 -22.919932 -22.919932 -0.032513634 -0.0054740368 -0.15478039 0.062713522 -22.919932 0 554400 -22.919932 -22.919932 -0.0042841176 -0.026985923 0.015122185 -0.00098861485 -22.919932 0 554500 -22.919932 -22.919932 2.8402783e-07 3.7285973e-07 -1.5762706e-07 6.3685082e-07 -22.919932 0 Loop time of 1.22738 on 1 procs for 362 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9196328891 -22.9199316969 -22.9199316969 Force two-norm initial, final = 0.102232 6.85438e-08 Force max component initial, final = 0.0982355 1.4723e-08 Final line search alpha, max atom move = 0.5 7.36151e-09 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98784 | 0.98784 | 0.98784 | 0.0 | 80.48 Neigh | 0.035032 | 0.035032 | 0.035032 | 0.0 | 2.85 Comm | 0.066859 | 0.066859 | 0.066859 | 0.0 | 5.45 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.04 Other | | 0.1371 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59496 ave 59496 max 59496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59496 Ave neighs/atom = 512.897 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 : 554500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554500 -22.92714 -22.92714 -37.900692 9.6743903 -3.4190868 -119.95738 -22.92714 0 554600 -22.927629 -22.927629 -1.3060921 5.3800896 -2.0864685 -7.2118974 -22.927629 0 554700 -22.927632 -22.927632 0.19818966 0.077556922 0.24919932 0.26781274 -22.927632 0 554800 -22.927632 -22.927632 0.032839141 -0.020778495 0.14026068 -0.020964762 -22.927632 0 554900 -22.927632 -22.927632 0.011582104 0.013398884 0.0113279 0.010019528 -22.927632 0 555000 -22.927632 -22.927632 5.9405988e-05 0.00021444205 -0.00045305622 0.00041683213 -22.927632 0 555100 -22.927632 -22.927632 1.3791347e-06 3.0800035e-06 5.2078019e-06 -4.1504013e-06 -22.927632 0 555162 -22.927632 -22.927632 -7.0382364e-07 -1.2410773e-06 -6.9314946e-07 -1.7724416e-07 -22.927632 0 Loop time of 1.85885 on 1 procs for 662 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 = -22.9271402375 -22.9276315966 -22.9276315966 Force two-norm initial, final = 0.129705 1.49487e-09 Force max component initial, final = 0.124602 1.28868e-09 Final line search alpha, max atom move = 1 1.28868e-09 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5988 | 1.5988 | 1.5988 | 0.0 | 86.01 Neigh | 0.021644 | 0.021644 | 0.021644 | 0.0 | 1.16 Comm | 0.046005 | 0.046005 | 0.046005 | 0.0 | 2.47 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.04 Other | | 0.1914 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59543 ave 59543 max 59543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59543 Ave neighs/atom = 513.302 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 : 555162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555162 -22.936452 -22.936452 -46.369858 10.222089 -4.5732901 -144.75837 -22.936452 0 555200 -22.937136 -22.937136 -10.997371 -7.5166421 -16.550474 -8.9249976 -22.937136 0 555300 -22.937182 -22.937182 -0.061047559 0.25433268 -0.11896566 -0.3185097 -22.937182 0 555400 -22.937182 -22.937182 -0.33869376 -0.83009828 0.11375177 -0.29973479 -22.937182 0 555500 -22.937182 -22.937182 -0.083595493 -0.20387729 0.057994265 -0.10490346 -22.937182 0 555600 -22.937182 -22.937182 6.6558776e-05 -0.0065480564 -5.9772576e-05 0.0068075053 -22.937182 0 555700 -22.937182 -22.937182 0.002343634 -0.0072901605 0.012288831 0.0020322311 -22.937182 0 555800 -22.937182 -22.937182 -0.0007729694 -0.0010905646 0.00032531657 -0.0015536602 -22.937182 0 555900 -22.937182 -22.937182 -6.0497252e-05 0.00017065396 6.0993117e-05 -0.00041313883 -22.937182 0 556000 -22.937182 -22.937182 0.0001355739 7.217432e-05 7.4554075e-05 0.0002599933 -22.937182 0 556100 -22.937182 -22.937182 -9.8784295e-05 -0.00010327553 -0.00010423516 -8.8842194e-05 -22.937182 0 556200 -22.937182 -22.937182 3.8088527e-05 7.3487608e-05 7.8968989e-05 -3.8191016e-05 -22.937182 0 556300 -22.937182 -22.937182 1.0122598e-06 3.9017638e-05 -2.6167488e-05 -9.8133699e-06 -22.937182 0 556318 -22.937182 -22.937182 1.3923712e-07 2.283781e-07 1.9385934e-07 -4.5260803e-09 -22.937182 0 Loop time of 2.664 on 1 procs for 1156 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9364519985 -22.9371823975 -22.9371823975 Force two-norm initial, final = 0.156449 1.09373e-09 Force max component initial, final = 0.150316 2.37045e-10 Final line search alpha, max atom move = 0.5 1.18522e-10 Iterations, force evaluations = 1156 2309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.253 | 2.253 | 2.253 | 0.0 | 84.57 Neigh | 0.033335 | 0.033335 | 0.033335 | 0.0 | 1.25 Comm | 0.093458 | 0.093458 | 0.093458 | 0.0 | 3.51 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.01 Modify | 0.0012653 | 0.0012653 | 0.0012653 | 0.0 | 0.05 Other | | 0.2826 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 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 : 556318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556318 -22.947614 -22.947614 -53.859599 10.261609 -4.7713564 -167.06905 -22.947614 0 556400 -22.948602 -22.948602 9.6550485 7.3006731 3.2129143 18.451558 -22.948602 0 556500 -22.948615 -22.948615 0.092745031 0.15533231 0.10524717 0.017655613 -22.948615 0 556600 -22.948615 -22.948615 -0.080650104 -0.13400665 -0.028712139 -0.079231521 -22.948615 0 556700 -22.948615 -22.948615 0.0046118909 0.00040560925 0.020382805 -0.0069527416 -22.948615 0 556790 -22.948615 -22.948615 -0.0014635029 -0.0082432784 0.00061390145 0.0032388683 -22.948615 0 Loop time of 0.820977 on 1 procs for 472 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 = -22.9476135641 -22.9486148626 -22.9486148626 Force two-norm initial, final = 0.180556 1.03106e-05 Force max component initial, final = 0.173417 8.55219e-06 Final line search alpha, max atom move = 1 8.55219e-06 Iterations, force evaluations = 472 943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66399 | 0.66399 | 0.66399 | 0.0 | 80.88 Neigh | 0.045069 | 0.045069 | 0.045069 | 0.0 | 5.49 Comm | 0.039447 | 0.039447 | 0.039447 | 0.0 | 4.80 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.06 Other | | 0.0719 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 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 : 556790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556790 -22.960588 -22.960588 -61.624445 9.0792724 -5.2260189 -188.72659 -22.960588 0 556800 -22.961569 -22.961569 -81.430814 -146.78883 -68.306175 -29.19744 -22.961569 0 556900 -22.961887 -22.961887 -0.036243777 0.18884125 -0.21758942 -0.079983163 -22.961887 0 557000 -22.961888 -22.961888 0.25032699 0.3210378 0.13137294 0.29857022 -22.961888 0 557100 -22.961888 -22.961888 -0.17777113 -0.27708374 -0.12712007 -0.12910958 -22.961888 0 557200 -22.961888 -22.961888 -0.064584544 -0.13841155 -0.019148483 -0.036193601 -22.961888 0 557270 -22.961888 -22.961888 -0.00035917285 -0.00060371894 -0.00095483073 0.00048103113 -22.961888 0 Loop time of 1.28411 on 1 procs for 480 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 = -22.9605882425 -22.9618882768 -22.9618882768 Force two-norm initial, final = 0.203796 2.84988e-06 Force max component initial, final = 0.195811 9.9023e-07 Final line search alpha, max atom move = 1 9.9023e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0065 | 1.0065 | 1.0065 | 0.0 | 78.38 Neigh | 0.09382 | 0.09382 | 0.09382 | 0.0 | 7.31 Comm | 0.052808 | 0.052808 | 0.052808 | 0.0 | 4.11 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.04 Other | | 0.1303 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 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 : 557270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557270 -22.975208 -22.975208 -67.097229 6.7239891 -4.1043799 -203.9113 -22.975208 0 557300 -22.976595 -22.976595 13.561007 5.1641029 33.098113 2.4208059 -22.976595 0 557400 -22.976757 -22.976757 1.9315055 -0.072142606 2.8237684 3.0428907 -22.976757 0 557500 -22.976759 -22.976759 -0.11955027 -0.036046463 0.23154619 -0.55415054 -22.976759 0 557600 -22.97676 -22.97676 0.31889097 0.09947648 0.0048304781 0.85236595 -22.97676 0 557700 -22.97676 -22.97676 -0.0089828287 0.19689068 -0.035872193 -0.18796698 -22.97676 0 557800 -22.97676 -22.97676 0.00029106603 -9.8611162e-05 0.0003137535 0.00065805574 -22.97676 0 557900 -22.97676 -22.97676 -1.3232086e-05 -3.6860873e-05 -1.2176915e-05 9.3415303e-06 -22.97676 0 558000 -22.97676 -22.97676 -2.6886023e-09 -1.930362e-07 2.3805235e-09 1.8258987e-07 -22.97676 0 558100 -22.97676 -22.97676 -4.8522619e-09 -1.4430409e-09 -1.2291548e-09 -1.188459e-08 -22.97676 0 558128 -22.97676 -22.97676 -2.7267119e-10 -4.5000509e-10 -2.0569773e-11 -3.474387e-10 -22.97676 0 Loop time of 3.00114 on 1 procs for 858 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 = -22.9752076826 -22.9767598198 -22.9767598198 Force two-norm initial, final = 0.220193 9.96432e-13 Force max component initial, final = 0.211459 4.66369e-13 Final line search alpha, max atom move = 1 4.66369e-13 Iterations, force evaluations = 858 1715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4953 | 2.4953 | 2.4953 | 0.0 | 83.15 Neigh | 0.084035 | 0.084035 | 0.084035 | 0.0 | 2.80 Comm | 0.095277 | 0.095277 | 0.095277 | 0.0 | 3.17 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.01 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.04 Other | | 0.3252 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 558128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558128 -22.99095 -22.99095 -70.429826 2.5378419 -2.2576284 -211.56969 -22.99095 0 558200 -22.99261 -22.99261 -4.9206191 -3.1647165 -12.167538 0.57039775 -22.99261 0 558300 -22.992655 -22.992655 0.48300578 0.17292317 0.89944127 0.37665289 -22.992655 0 558400 -22.992656 -22.992656 -0.014392368 0.38883754 -0.1876967 -0.24431794 -22.992656 0 558500 -22.992656 -22.992656 0.014107725 -0.00067972464 -0.0071201569 0.050123057 -22.992656 0 558600 -22.992656 -22.992656 -0.0013302328 -0.0029325468 -0.0037625735 0.0027044219 -22.992656 0 558700 -22.992656 -22.992656 0.00073661594 -0.00020666333 -8.651083e-05 0.002503022 -22.992656 0 558783 -22.992656 -22.992656 -8.7403631e-05 0.00014290076 0.00034618053 -0.00075129218 -22.992656 0 Loop time of 2.28725 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 = -22.990949955 -22.9926563254 -22.9926563254 Force two-norm initial, final = 0.228467 9.1193e-07 Force max component initial, final = 0.219285 7.78737e-07 Final line search alpha, max atom move = 1 7.78737e-07 Iterations, force evaluations = 655 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7104 | 1.7104 | 1.7104 | 0.0 | 74.78 Neigh | 0.22039 | 0.22039 | 0.22039 | 0.0 | 9.64 Comm | 0.10014 | 0.10014 | 0.10014 | 0.0 | 4.38 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.04 Other | | 0.2552 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 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 : 558783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558783 -23.006892 -23.006892 -70.526698 -3.5449253 -0.80799785 -207.22717 -23.006892 0 558800 -23.008288 -23.008288 -7.5617791 -9.0052266 1.7334002 -15.413511 -23.008288 0 558900 -23.008544 -23.008544 -2.2928862 -3.6319547 -6.5972933 3.3505895 -23.008544 0 559000 -23.008547 -23.008547 0.37343668 0.25192023 0.37919906 0.48919076 -23.008547 0 559100 -23.008547 -23.008547 -0.1589148 -0.11922351 -0.28403937 -0.07348152 -23.008547 0 559200 -23.008547 -23.008547 -0.0026433683 -0.019291958 -0.0041202951 0.015482148 -23.008547 0 559300 -23.008547 -23.008547 -1.1065788e-05 -4.6155089e-05 1.7610886e-05 -4.6531612e-06 -23.008547 0 559329 -23.008547 -23.008547 3.6009627e-05 8.150884e-05 -6.9581245e-07 2.7215855e-05 -23.008547 0 Loop time of 1.68757 on 1 procs for 546 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 = -23.0068921731 -23.0085473867 -23.0085473867 Force two-norm initial, final = 0.223875 9.66075e-08 Force max component initial, final = 0.214669 8.43821e-08 Final line search alpha, max atom move = 1 8.43821e-08 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3789 | 1.3789 | 1.3789 | 0.0 | 81.71 Neigh | 0.043103 | 0.043103 | 0.043103 | 0.0 | 2.55 Comm | 0.070531 | 0.070531 | 0.070531 | 0.0 | 4.18 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.05 Other | | 0.1941 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 40 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 : 559329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559329 -23.021481 -23.021481 -63.660504 -11.840025 5.1135968 -184.25508 -23.021481 0 559400 -23.022763 -23.022763 -2.8869186 1.8489285 -8.6779438 -1.8317404 -23.022763 0 559500 -23.022784 -23.022784 -0.24672875 -0.34624309 -0.21607142 -0.17787172 -23.022784 0 559600 -23.022784 -23.022784 -0.020795811 0.12187647 -0.12274369 -0.061520214 -23.022784 0 559700 -23.022784 -23.022784 -0.0076012107 -0.0091419704 -0.015234587 0.0015729254 -23.022784 0 559800 -23.022784 -23.022784 -0.0025977962 -0.0023700017 -0.014318585 0.0088951977 -23.022784 0 559808 -23.022784 -23.022784 -0.0080297319 -0.012325613 -0.0071317496 -0.0046318328 -23.022784 0 Loop time of 1.93933 on 1 procs for 479 steps with 116 atoms 42.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0214814549 -23.0227843359 -23.0227843359 Force two-norm initial, final = 0.199525 1.56942e-05 Force max component initial, final = 0.190774 1.27548e-05 Final line search alpha, max atom move = 1 1.27548e-05 Iterations, force evaluations = 479 957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5044 | 1.5044 | 1.5044 | 0.0 | 77.57 Neigh | 0.21089 | 0.21089 | 0.21089 | 0.0 | 10.87 Comm | 0.046023 | 0.046023 | 0.046023 | 0.0 | 2.37 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.03 Other | | 0.1773 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 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 : 559808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559808 -23.032582 -23.032582 -47.407301 -20.139776 12.559984 -134.64211 -23.032582 0 559900 -23.033276 -23.033276 0.48890782 -0.64226138 1.631072 0.4779128 -23.033276 0 560000 -23.033281 -23.033281 0.26239807 -0.10889017 0.80866642 0.087417951 -23.033281 0 560100 -23.033281 -23.033281 0.016580377 -0.0094755926 0.033343868 0.025872857 -23.033281 0 560200 -23.033281 -23.033281 0.0012968365 0.0020447099 0.006971368 -0.0051255683 -23.033281 0 560237 -23.033281 -23.033281 0.0013501597 0.002851332 -0.0020902592 0.0032894064 -23.033281 0 Loop time of 1.52528 on 1 procs for 429 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0325824027 -23.0332806667 -23.0332806667 Force two-norm initial, final = 0.147739 5.10531e-06 Force max component initial, final = 0.139344 3.40452e-06 Final line search alpha, max atom move = 1 3.40452e-06 Iterations, force evaluations = 429 857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2402 | 1.2402 | 1.2402 | 0.0 | 81.31 Neigh | 0.1014 | 0.1014 | 0.1014 | 0.0 | 6.65 Comm | 0.025991 | 0.025991 | 0.025991 | 0.0 | 1.70 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.03 Other | | 0.157 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 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 : 560237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560237 -23.038082 -23.038082 -22.535509 -27.078561 22.638868 -63.166836 -23.038082 0 560300 -23.038226 -23.038226 1.3661992 1.0090616 1.602139 1.4873969 -23.038226 0 560400 -23.038234 -23.038234 2.1043011 1.1451553 1.2262347 3.9415134 -23.038234 0 560500 -23.038235 -23.038235 -0.0099743544 0.60539134 0.15297705 -0.78829146 -23.038235 0 560600 -23.038236 -23.038236 0.067460426 -0.28750551 -0.015541696 0.50542849 -23.038236 0 560700 -23.038236 -23.038236 0.0020581857 0.0016491023 0.00035830374 0.004167151 -23.038236 0 560800 -23.038236 -23.038236 2.2323025e-05 3.2619402e-05 2.0870604e-05 1.3479068e-05 -23.038236 0 560900 -23.038236 -23.038236 -2.7910332e-06 1.9768882e-06 -1.6008124e-07 -1.0189907e-05 -23.038236 0 560943 -23.038236 -23.038236 1.0614652e-09 4.0125438e-10 8.5708283e-11 2.6974331e-09 -23.038236 0 Loop time of 2.25755 on 1 procs for 706 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0380817203 -23.0382355991 -23.0382355991 Force two-norm initial, final = 0.0775967 1.518e-10 Force max component initial, final = 0.0653522 3.40028e-11 Final line search alpha, max atom move = 0.5 1.70014e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9211 | 1.9211 | 1.9211 | 0.0 | 85.09 Neigh | 0.018625 | 0.018625 | 0.018625 | 0.0 | 0.83 Comm | 0.12779 | 0.12779 | 0.12779 | 0.0 | 5.66 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.04 Other | | 0.189 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 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 : 560943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560943 -23.037133 -23.037133 4.2276571 -33.910763 30.433601 16.160133 -23.037133 0 561000 -23.037147 -23.037147 -0.06361215 0.71991371 -0.88024076 -0.030509405 -23.037147 0 561100 -23.037147 -23.037147 0.11856963 -0.019777562 0.2698196 0.10566686 -23.037147 0 561200 -23.037147 -23.037147 -0.043135708 0.011154083 -0.065721929 -0.074839279 -23.037147 0 561300 -23.037147 -23.037147 -0.00072874205 -0.0026268122 0.00056817389 -0.00012758781 -23.037147 0 561400 -23.037147 -23.037147 -0.0004280228 0.0014882256 -0.0014026316 -0.0013696624 -23.037147 0 561500 -23.037147 -23.037147 0.00071984057 0.00086116077 0.00024799216 0.0010503688 -23.037147 0 561600 -23.037147 -23.037147 4.9974952e-06 2.8691699e-05 -0.00011552379 0.00010182457 -23.037147 0 561619 -23.037147 -23.037147 3.0297718e-06 2.242474e-05 -1.6647556e-05 3.3121314e-06 -23.037147 0 Loop time of 2.25559 on 1 procs for 676 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.037132687 -23.0371470091 -23.0371470091 Force two-norm initial, final = 0.0502802 4.35371e-08 Force max component initial, final = 0.0350789 2.32014e-08 Final line search alpha, max atom move = 1 2.32014e-08 Iterations, force evaluations = 676 1351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9706 | 1.9706 | 1.9706 | 0.0 | 87.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065019 | 0.065019 | 0.065019 | 0.0 | 2.88 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.03 Other | | 0.2189 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561619 -23.0308 -23.0308 28.80877 -36.466984 36.591087 86.302206 -23.0308 0 561700 -23.031062 -23.031062 0.039381173 -0.54412382 1.7934102 -1.1311429 -23.031062 0 561800 -23.031063 -23.031063 0.10928496 0.1217992 0.069420843 0.13663485 -23.031063 0 561900 -23.031063 -23.031063 0.00040845321 0.00028952431 0.00032993231 0.00060590302 -23.031063 0 562000 -23.031063 -23.031063 -2.7804221e-05 -2.6063159e-05 -3.1208395e-05 -2.6141109e-05 -23.031063 0 562100 -23.031063 -23.031063 -3.1276608e-07 -3.4022895e-07 -2.9014204e-07 -3.0792724e-07 -23.031063 0 562192 -23.031063 -23.031063 -1.9193576e-09 -3.056924e-09 -1.5582696e-09 -1.1428792e-09 -23.031063 0 Loop time of 1.93229 on 1 procs for 573 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 = -23.0307998626 -23.0310630671 -23.0310630671 Force two-norm initial, final = 0.107704 3.89134e-12 Force max component initial, final = 0.0892775 3.16346e-12 Final line search alpha, max atom move = 1 3.16346e-12 Iterations, force evaluations = 573 1145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5467 | 1.5467 | 1.5467 | 0.0 | 80.05 Neigh | 0.032473 | 0.032473 | 0.032473 | 0.0 | 1.68 Comm | 0.10787 | 0.10787 | 0.10787 | 0.0 | 5.58 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.04 Other | | 0.2443 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 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 : 562192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562192 -23.021339 -23.021339 47.201855 -33.401984 38.648911 136.35864 -23.021339 0 562200 -23.021757 -23.021757 4.4222642 60.101805 -4.1921046 -42.642908 -23.021757 0 562300 -23.02193 -23.02193 -0.98623958 -3.0112675 0.83796621 -0.78541751 -23.02193 0 562400 -23.021933 -23.021933 -0.27849642 -1.949097 0.89792214 0.21568556 -23.021933 0 562500 -23.021935 -23.021935 0.92213772 0.099696128 1.16746 1.499257 -23.021935 0 562600 -23.021937 -23.021937 0.042756513 0.087915935 -0.23202181 0.27237541 -23.021937 0 562700 -23.021937 -23.021937 0.0077564028 0.034584495 0.0030484399 -0.014363726 -23.021937 0 562800 -23.021937 -23.021937 0.00030582395 -0.0011846644 0.00062584931 0.001476287 -23.021937 0 562900 -23.021937 -23.021937 4.7313389e-06 8.709459e-05 -0.00029102991 0.00021812934 -23.021937 0 562910 -23.021937 -23.021937 -3.9037869e-07 -3.7188318e-07 -1.8374117e-07 -6.1551171e-07 -23.021937 0 Loop time of 2.33673 on 1 procs for 718 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.021339379 -23.0219366608 -23.0219366608 Force two-norm initial, final = 0.156561 6.17997e-08 Force max component initial, final = 0.141083 1.33407e-08 Final line search alpha, max atom move = 0.5 6.67034e-09 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9267 | 1.9267 | 1.9267 | 0.0 | 82.45 Neigh | 0.025451 | 0.025451 | 0.025451 | 0.0 | 1.09 Comm | 0.14505 | 0.14505 | 0.14505 | 0.0 | 6.21 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.04 Other | | 0.2384 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 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 : 562910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562910 -23.010894 -23.010894 52.631341 -32.242895 36.561791 153.57513 -23.010894 0 563000 -23.011637 -23.011637 -0.88081716 -0.16398319 -1.4906635 -0.9878048 -23.011637 0 563100 -23.011648 -23.011648 -1.1536923 -0.46800103 -2.4582634 -0.53481241 -23.011648 0 563200 -23.011649 -23.011649 -0.047671296 -0.27071693 -0.28541602 0.41311906 -23.011649 0 563300 -23.011649 -23.011649 -0.073914951 -0.12205013 -0.12082689 0.021132161 -23.011649 0 563400 -23.011649 -23.011649 0.053974378 0.054373272 0.068124939 0.039424924 -23.011649 0 563500 -23.011649 -23.011649 -0.00039143699 -0.00079485641 -0.0015251989 0.0011457444 -23.011649 0 563600 -23.011649 -23.011649 -5.4897823e-06 -1.6390424e-06 -8.3924537e-06 -6.4378508e-06 -23.011649 0 563638 -23.011649 -23.011649 -4.5134093e-07 -4.1599259e-07 -3.551264e-07 -5.829038e-07 -23.011649 0 Loop time of 2.81084 on 1 procs for 728 steps with 116 atoms 43.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0108944538 -23.0116490684 -23.0116490684 Force two-norm initial, final = 0.173637 4.32069e-09 Force max component initial, final = 0.15894 1.01257e-09 Final line search alpha, max atom move = 0.5 5.06287e-10 Iterations, force evaluations = 728 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4018 | 2.4018 | 2.4018 | 0.0 | 85.45 Neigh | 0.062754 | 0.062754 | 0.062754 | 0.0 | 2.23 Comm | 0.12321 | 0.12321 | 0.12321 | 0.0 | 4.38 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.03 Other | | 0.222 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 29 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 : 563638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563638 -23.000849 -23.000849 52.805019 -27.072082 32.426326 153.06081 -23.000849 0 563700 -23.001562 -23.001562 -5.146854 -5.6394257 -4.985828 -4.8153083 -23.001562 0 563800 -23.001586 -23.001586 0.093753371 0.011825614 0.17969225 0.089742254 -23.001586 0 563900 -23.001586 -23.001586 0.034190777 0.061147412 -0.0038106813 0.0452356 -23.001586 0 564000 -23.001586 -23.001586 -1.6287932e-05 0.00020771829 0.00020156331 -0.0004581454 -23.001586 0 564024 -23.001586 -23.001586 -4.2169082e-05 -5.4476156e-05 -5.036231e-05 -2.166878e-05 -23.001586 0 Loop time of 1.38148 on 1 procs for 386 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0008493379 -23.0015863329 -23.0015863329 Force two-norm initial, final = 0.171133 2.15815e-07 Force max component initial, final = 0.158458 5.64218e-08 Final line search alpha, max atom move = 0.5 2.82109e-08 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1789 | 1.1789 | 1.1789 | 0.0 | 85.34 Neigh | 0.019831 | 0.019831 | 0.019831 | 0.0 | 1.44 Comm | 0.079791 | 0.079791 | 0.079791 | 0.0 | 5.78 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.04 Other | | 0.1023 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 Neighbor list builds = 19 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 : 564024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564024 -22.992003 -22.992003 46.360269 -23.375788 27.123865 135.33273 -22.992003 0 564100 -22.992586 -22.992586 0.85271437 -2.4387798 7.9239731 -2.9270502 -22.992586 0 564200 -22.992589 -22.992589 0.070225602 0.30143229 0.12655957 -0.21731505 -22.992589 0 564300 -22.99259 -22.99259 0.49515336 0.13621641 0.32057233 1.0286714 -22.99259 0 564400 -22.99259 -22.99259 0.005252074 0.008736187 -0.0049161538 0.011936189 -22.99259 0 564500 -22.99259 -22.99259 4.989863e-05 7.2539481e-05 7.5821575e-05 1.3348334e-06 -22.99259 0 564523 -22.99259 -22.99259 4.639446e-06 3.7660591e-06 2.617624e-06 7.534655e-06 -22.99259 0 Loop time of 1.35396 on 1 procs for 499 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9920027141 -22.9925898275 -22.9925898275 Force two-norm initial, final = 0.151048 2.02285e-08 Force max component initial, final = 0.14015 7.80262e-09 Final line search alpha, max atom move = 0.5 3.90131e-09 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0888 | 1.0888 | 1.0888 | 0.0 | 80.42 Neigh | 0.068831 | 0.068831 | 0.068831 | 0.0 | 5.08 Comm | 0.04771 | 0.04771 | 0.04771 | 0.0 | 3.52 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.05 Other | | 0.1478 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59765 ave 59765 max 59765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59765 Ave neighs/atom = 515.216 Neighbor list builds = 31 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 : 564523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564523 -22.984726 -22.984726 37.981024 -18.615878 20.872912 111.68604 -22.984726 0 564600 -22.985127 -22.985127 -0.28832067 1.6201901 -1.3335718 -1.1515803 -22.985127 0 564700 -22.985129 -22.985129 -0.30677447 0.40568771 -1.2310872 -0.094923924 -22.985129 0 564800 -22.985129 -22.985129 0.30203738 0.31326589 0.075829045 0.51701719 -22.985129 0 564900 -22.98513 -22.98513 0.0031794145 0.010502172 -0.0024142276 0.0014502993 -22.98513 0 565000 -22.98513 -22.98513 -0.001054552 -0.0024998692 0.0063571431 -0.0070209299 -22.98513 0 565100 -22.98513 -22.98513 -0.00014675272 -0.00016744846 -0.00024527682 -2.7532884e-05 -22.98513 0 565154 -22.98513 -22.98513 9.8931237e-07 6.5165636e-07 9.8308043e-07 1.3332003e-06 -22.98513 0 Loop time of 2.34634 on 1 procs for 631 steps with 116 atoms 42.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9847259561 -22.985129568 -22.985129568 Force two-norm initial, final = 0.124288 2.73801e-09 Force max component initial, final = 0.115696 1.38104e-09 Final line search alpha, max atom move = 1 1.38104e-09 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9463 | 1.9463 | 1.9463 | 0.0 | 82.95 Neigh | 0.070741 | 0.070741 | 0.070741 | 0.0 | 3.01 Comm | 0.059913 | 0.059913 | 0.059913 | 0.0 | 2.55 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.03 Other | | 0.2685 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59781 ave 59781 max 59781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59781 Ave neighs/atom = 515.353 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 : 565154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565154 -22.979213 -22.979213 29.533677 -13.773919 15.939098 86.435853 -22.979213 0 565200 -22.979443 -22.979443 -2.4278355 -4.8804002 -2.6847868 0.28168044 -22.979443 0 565300 -22.979451 -22.979451 0.053523211 0.066093648 -0.040283782 0.13475977 -22.979451 0 565400 -22.979451 -22.979451 -0.0095844102 0.0055349589 0.020617883 -0.054906072 -22.979451 0 565500 -22.979451 -22.979451 -0.014551941 -0.0044912906 -0.048748834 0.0095843028 -22.979451 0 565600 -22.979451 -22.979451 -0.0036052615 -0.0064949147 -0.0054718961 0.0011510262 -22.979451 0 565700 -22.979451 -22.979451 -2.2242815e-06 0.0016280494 0.00057420134 -0.0022089236 -22.979451 0 565800 -22.979451 -22.979451 0.0015876611 0.00011119298 0.0013078822 0.0033439083 -22.979451 0 565860 -22.979451 -22.979451 -5.4243603e-07 -6.9946275e-06 3.9767544e-06 1.3905651e-06 -22.979451 0 Loop time of 2.45845 on 1 procs for 706 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9792126056 -22.979450689 -22.979450689 Force two-norm initial, final = 0.0959242 3.06609e-07 Force max component initial, final = 0.0895618 7.24661e-08 Final line search alpha, max atom move = 0.5 3.62331e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9349 | 1.9349 | 1.9349 | 0.0 | 78.70 Neigh | 0.07468 | 0.07468 | 0.07468 | 0.0 | 3.04 Comm | 0.071472 | 0.071472 | 0.071472 | 0.0 | 2.91 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.03 Other | | 0.3764 | | | 15.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 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 : 565860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565860 -22.975549 -22.975549 19.460671 -10.018643 10.576847 57.823809 -22.975549 0 565900 -22.975648 -22.975648 -0.47253957 3.0277351 -3.9638041 -0.48154975 -22.975648 0 566000 -22.975656 -22.975656 -0.0086777794 -0.0079835579 0.01493523 -0.032985011 -22.975656 0 566100 -22.975656 -22.975656 0.014913083 -0.0040124023 0.00010633709 0.048645315 -22.975656 0 566200 -22.975656 -22.975656 0.00040780666 -0.00066680253 -0.0011008076 0.0029910301 -22.975656 0 566231 -22.975656 -22.975656 3.0710341e-06 1.8930318e-05 1.0431829e-05 -2.0149045e-05 -22.975656 0 Loop time of 1.16442 on 1 procs for 371 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9755487378 -22.9756557957 -22.9756557957 Force two-norm initial, final = 0.0642491 2.5954e-07 Force max component initial, final = 0.0599267 4.16153e-08 Final line search alpha, max atom move = 0.5 2.08076e-08 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9809 | 0.9809 | 0.9809 | 0.0 | 84.24 Neigh | 0.034859 | 0.034859 | 0.034859 | 0.0 | 2.99 Comm | 0.045771 | 0.045771 | 0.045771 | 0.0 | 3.93 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.04 Other | | 0.1023 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 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 : 566231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566231 -22.973764 -22.973764 9.8073579 -4.2194906 5.0180853 28.623479 -22.973764 0 566300 -22.973789 -22.973789 0.69907601 1.4289261 1.6583461 -0.99004418 -22.973789 0 566400 -22.973791 -22.973791 0.41533054 0.19692026 0.55048178 0.49858957 -22.973791 0 566500 -22.973791 -22.973791 0.10959768 0.10280337 0.081727463 0.14426222 -22.973791 0 566600 -22.973791 -22.973791 -0.00020121984 -0.00045999306 -0.0011292146 0.00098554817 -22.973791 0 566654 -22.973791 -22.973791 0.0026822753 0.0041132122 0.00113201 0.0028016037 -22.973791 0 Loop time of 1.32435 on 1 procs for 423 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9737644312 -22.9737908864 -22.9737908864 Force two-norm initial, final = 0.0316375 5.54581e-06 Force max component initial, final = 0.0296684 4.26369e-06 Final line search alpha, max atom move = 1 4.26369e-06 Iterations, force evaluations = 423 845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1531 | 1.1531 | 1.1531 | 0.0 | 87.07 Neigh | 0.023674 | 0.023674 | 0.023674 | 0.0 | 1.79 Comm | 0.03491 | 0.03491 | 0.03491 | 0.0 | 2.64 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.03 Other | | 0.1122 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59648 ave 59648 max 59648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59648 Ave neighs/atom = 514.207 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 : 566654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566654 -22.973854 -22.973854 -0.23849369 0.11021265 -0.11023867 -0.71545504 -22.973854 0 566700 -22.973854 -22.973854 -0.0026271111 -0.0081831824 0.0026536082 -0.0023517591 -22.973854 0 566778 -22.973854 -22.973854 -0.00055771681 -0.0038096199 0.0034934767 -0.0013570072 -22.973854 0 Loop time of 0.445167 on 1 procs for 124 steps with 116 atoms 38.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9738535442 -22.9738535585 -22.9738535585 Force two-norm initial, final = 0.00078184 5.60735e-06 Force max component initial, final = 0.000741622 3.94895e-06 Final line search alpha, max atom move = 1 3.94895e-06 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37249 | 0.37249 | 0.37249 | 0.0 | 83.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064285 | 0.0064285 | 0.0064285 | 0.0 | 1.44 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.03 Other | | 0.0661 | | | 14.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566778 -22.975823 -22.975823 -10.232942 4.4382275 -5.258657 -29.878396 -22.975823 0 566800 -22.975849 -22.975849 -0.36180914 -0.41513242 -0.29940309 -0.37089192 -22.975849 0 566900 -22.975851 -22.975851 0.21862334 0.20059989 0.10971255 0.34555757 -22.975851 0 567000 -22.975851 -22.975851 -8.2668643e-05 7.4408501e-05 -0.00036242008 4.0005652e-05 -22.975851 0 567100 -22.975851 -22.975851 -4.6958388e-06 3.0172684e-05 -1.7346469e-07 -4.4086735e-05 -22.975851 0 567200 -22.975851 -22.975851 6.7532199e-08 -4.2834648e-07 2.4051524e-07 3.9042784e-07 -22.975851 0 567300 -22.975851 -22.975851 2.1571583e-08 1.2956828e-08 -4.1852365e-09 5.5943156e-08 -22.975851 0 567355 -22.975851 -22.975851 -6.0951934e-10 -6.5462278e-10 -1.1400333e-09 -3.3901991e-11 -22.975851 0 Loop time of 1.88165 on 1 procs for 577 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 = -22.9758227044 -22.9758514821 -22.9758514821 Force two-norm initial, final = 0.0329721 1.55413e-12 Force max component initial, final = 0.0309711 1.18165e-12 Final line search alpha, max atom move = 1 1.18165e-12 Iterations, force evaluations = 577 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5641 | 1.5641 | 1.5641 | 0.0 | 83.12 Neigh | 0.020644 | 0.020644 | 0.020644 | 0.0 | 1.10 Comm | 0.077081 | 0.077081 | 0.077081 | 0.0 | 4.10 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.04 Other | | 0.2189 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 567355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567355 -22.979663 -22.979663 -18.056635 10.41821 -9.2408339 -55.347281 -22.979663 0 567400 -22.979766 -22.979766 4.9324144 8.8696848 -3.8426124 9.7701709 -22.979766 0 567500 -22.97977 -22.97977 0.091577126 0.19504441 0.078337548 0.0013494208 -22.97977 0 567600 -22.97977 -22.97977 -0.011566885 -0.096888919 0.056985454 0.0052028114 -22.97977 0 567700 -22.97977 -22.97977 -0.0014660628 -0.0018064245 -0.0017581122 -0.00083365187 -22.97977 0 567800 -22.97977 -22.97977 -0.00014590376 0.00025955115 -0.00077190759 7.4645153e-05 -22.97977 0 567900 -22.97977 -22.97977 -1.2573521e-07 7.2989937e-08 -3.5759332e-07 -9.2602244e-08 -22.97977 0 568000 -22.97977 -22.97977 -3.2190645e-09 -3.9070705e-10 -3.8593034e-09 -5.4071831e-09 -22.97977 0 568027 -22.97977 -22.97977 3.4682657e-10 1.9504893e-09 -2.4984542e-09 1.5884446e-09 -22.97977 0 Loop time of 2.40742 on 1 procs for 672 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 = -22.9796628605 -22.9797700632 -22.9797700632 Force two-norm initial, final = 0.0615389 4.02954e-12 Force max component initial, final = 0.0573673 2.58934e-12 Final line search alpha, max atom move = 1 2.58934e-12 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0001 | 2.0001 | 2.0001 | 0.0 | 83.08 Neigh | 0.047311 | 0.047311 | 0.047311 | 0.0 | 1.97 Comm | 0.10606 | 0.10606 | 0.10606 | 0.0 | 4.41 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.04 Other | | 0.2528 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 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 : 568027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568027 -22.985345 -22.985345 -26.605587 12.950371 -13.427855 -79.339278 -22.985345 0 568100 -22.985567 -22.985567 0.92367078 -0.96589864 -0.14456106 3.881472 -22.985567 0 568200 -22.985572 -22.985572 0.54120823 0.64483379 0.88734066 0.091450223 -22.985572 0 568300 -22.985574 -22.985574 -0.0082712385 -0.094317283 0.10120242 -0.03169885 -22.985574 0 568400 -22.985574 -22.985574 -0.00036223769 0.025331768 -0.011651287 -0.014767194 -22.985574 0 568500 -22.985574 -22.985574 8.1320039e-05 -0.00014038609 1.6654905e-05 0.0003676913 -22.985574 0 568600 -22.985574 -22.985574 7.5661631e-06 3.6529687e-05 9.1013673e-06 -2.2932565e-05 -22.985574 0 568700 -22.985574 -22.985574 1.7470589e-07 1.7412905e-07 2.8621409e-07 6.3774521e-08 -22.985574 0 568800 -22.985574 -22.985574 -7.0208027e-08 -3.6055817e-08 5.1310695e-08 -2.2587896e-07 -22.985574 0 568818 -22.985574 -22.985574 -2.2553788e-08 1.7385499e-08 -2.7418341e-08 -5.7628523e-08 -22.985574 0 Loop time of 2.96087 on 1 procs for 791 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 = -22.9853445923 -22.9855735678 -22.9855735678 Force two-norm initial, final = 0.0880175 8.34471e-11 Force max component initial, final = 0.082224 5.97249e-11 Final line search alpha, max atom move = 1 5.97249e-11 Iterations, force evaluations = 791 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5399 | 2.5399 | 2.5399 | 0.0 | 85.78 Neigh | 0.081696 | 0.081696 | 0.081696 | 0.0 | 2.76 Comm | 0.090166 | 0.090166 | 0.090166 | 0.0 | 3.05 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0011787 | 0.0011787 | 0.0011787 | 0.0 | 0.04 Other | | 0.2477 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 568818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568818 -22.992753 -22.992753 -35.330397 17.148978 -19.379335 -103.76084 -22.992753 0 568900 -22.993139 -22.993139 -1.1600934 -1.225341 -0.61986953 -1.6350697 -22.993139 0 569000 -22.99314 -22.99314 0.012707467 0.017248211 0.01326657 0.0076076198 -22.99314 0 569076 -22.99314 -22.99314 -0.00024080764 -0.0074800404 0.0019980246 0.0047595928 -22.99314 0 Loop time of 0.966397 on 1 procs for 258 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 = -22.992752986 -22.9931404376 -22.9931404376 Force two-norm initial, final = 0.115291 9.4521e-06 Force max component initial, final = 0.107513 7.74812e-06 Final line search alpha, max atom move = 1 7.74812e-06 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78515 | 0.78515 | 0.78515 | 0.0 | 81.25 Neigh | 0.076952 | 0.076952 | 0.076952 | 0.0 | 7.96 Comm | 0.035296 | 0.035296 | 0.035296 | 0.0 | 3.65 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.04 Other | | 0.06859 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 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 : 569076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569076 -23.001674 -23.001674 -42.272549 20.460263 -24.164165 -123.11375 -23.001674 0 569100 -23.002159 -23.002159 -2.9615688 -28.074368 10.880453 8.3092083 -23.002159 0 569200 -23.002224 -23.002224 1.0107567 1.1785208 -0.15360011 2.0073495 -23.002224 0 569300 -23.002225 -23.002225 0.10413718 0.25481059 0.51819141 -0.46059045 -23.002225 0 569400 -23.002225 -23.002225 0.015719406 0.21084954 0.054515057 -0.21820638 -23.002225 0 569500 -23.002225 -23.002225 -0.011280232 -0.0014371787 0.033934206 -0.066337723 -23.002225 0 569600 -23.002225 -23.002225 0.0016239748 -0.014118895 0.01139037 0.0076004487 -23.002225 0 569700 -23.002225 -23.002225 -0.002820144 -0.0025170711 0.006552328 -0.012495689 -23.002225 0 569800 -23.002225 -23.002225 -0.0064700484 -0.0081942555 -6.5468597e-05 -0.011150421 -23.002225 0 569900 -23.002225 -23.002225 -1.7154543e-05 -0.00024450036 0.00031383706 -0.00012080033 -23.002225 0 570000 -23.002225 -23.002225 8.0891272e-06 2.164306e-06 2.0544634e-05 1.5584416e-06 -23.002225 0 570100 -23.002225 -23.002225 1.1788098e-08 1.5417312e-08 3.6823373e-09 1.6264645e-08 -23.002225 0 570110 -23.002225 -23.002225 2.7629265e-08 -9.1243337e-08 1.0646102e-07 6.7670117e-08 -23.002225 0 Loop time of 3.84406 on 1 procs for 1034 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0016740199 -23.0022247614 -23.0022247614 Force two-norm initial, final = 0.136996 1.66412e-10 Force max component initial, final = 0.127533 1.10255e-10 Final line search alpha, max atom move = 1 1.10255e-10 Iterations, force evaluations = 1034 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.217 | 3.217 | 3.217 | 0.0 | 83.69 Neigh | 0.085336 | 0.085336 | 0.085336 | 0.0 | 2.22 Comm | 0.19439 | 0.19439 | 0.19439 | 0.0 | 5.06 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.01 Modify | 0.0013287 | 0.0013287 | 0.0013287 | 0.0 | 0.03 Other | | 0.3457 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 570110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570110 -23.011677 -23.011677 -47.766295 23.626462 -29.296652 -137.62869 -23.011677 0 570200 -23.012354 -23.012354 -1.2043059 -1.7750403 -1.7369868 -0.10089051 -23.012354 0 570300 -23.012359 -23.012359 -0.32873615 -0.37690705 -0.14791069 -0.46139071 -23.012359 0 570400 -23.012359 -23.012359 -0.17728957 -0.26154549 -0.087010284 -0.18331293 -23.012359 0 570500 -23.012359 -23.012359 -0.0069384131 -0.0086601071 -0.011945256 -0.00020987587 -23.012359 0 570588 -23.012359 -23.012359 -0.00037712244 -0.00037876737 -0.00030562532 -0.00044697463 -23.012359 0 Loop time of 1.77477 on 1 procs for 478 steps with 116 atoms 41.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0116770887 -23.012358935 -23.012358935 Force two-norm initial, final = 0.15354 8.13911e-07 Force max component initial, final = 0.142527 4.62904e-07 Final line search alpha, max atom move = 1 4.62904e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5188 | 1.5188 | 1.5188 | 0.0 | 85.58 Neigh | 0.092593 | 0.092593 | 0.092593 | 0.0 | 5.22 Comm | 0.02761 | 0.02761 | 0.02761 | 0.0 | 1.56 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.03 Other | | 0.1351 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 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 : 570588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570588 -23.021973 -23.021973 -46.189216 28.225047 -31.763777 -135.02892 -23.021973 0 570600 -23.022537 -23.022537 -44.374892 -46.860085 -41.636915 -44.627675 -23.022537 0 570700 -23.02266 -23.02266 -0.21931405 -0.43430552 0.090700852 -0.31433748 -23.02266 0 570800 -23.022661 -23.022661 0.18004544 -0.10568463 0.33048147 0.31533949 -23.022661 0 570900 -23.022661 -23.022661 -0.0051218185 -0.008347562 -0.015547325 0.0085294318 -23.022661 0 571000 -23.022661 -23.022661 -0.00016493101 -0.00024782107 -0.00011550384 -0.00013146811 -23.022661 0 571100 -23.022661 -23.022661 2.5820847e-07 1.3620642e-06 -1.7918677e-07 -4.0825199e-07 -23.022661 0 571200 -23.022661 -23.022661 1.1265311e-07 -1.914595e-08 -2.178046e-08 3.7888575e-07 -23.022661 0 571300 -23.022661 -23.022661 2.932705e-09 1.7724101e-08 -1.5379905e-08 6.453919e-09 -23.022661 0 571338 -23.022661 -23.022661 1.3924501e-09 1.8818594e-09 2.1062205e-09 1.8927042e-10 -23.022661 0 Loop time of 2.43124 on 1 procs for 750 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 = -23.021972921 -23.0226605183 -23.0226605183 Force two-norm initial, final = 0.15249 4.75139e-12 Force max component initial, final = 0.139788 2.17998e-12 Final line search alpha, max atom move = 1 2.17998e-12 Iterations, force evaluations = 750 1499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0431 | 2.0431 | 2.0431 | 0.0 | 84.03 Neigh | 0.024925 | 0.024925 | 0.024925 | 0.0 | 1.03 Comm | 0.079031 | 0.079031 | 0.079031 | 0.0 | 3.25 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.04 Other | | 0.283 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 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 : 571338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571338 -23.031178 -23.031178 -41.268419 30.38646 -34.06083 -120.13089 -23.031178 0 571400 -23.03171 -23.03171 -1.408537 -1.945789 -2.0526505 -0.22717148 -23.03171 0 571500 -23.031716 -23.031716 -0.071303824 0.032413586 -0.15474088 -0.091584176 -23.031716 0 571600 -23.031717 -23.031717 -0.030519727 0.066338977 -0.075826767 -0.08207139 -23.031717 0 571700 -23.031717 -23.031717 -0.05900595 -0.076945335 -0.044153063 -0.055919452 -23.031717 0 571800 -23.031717 -23.031717 -0.00018989877 -0.00042881817 0.0045877706 -0.0047286487 -23.031717 0 571837 -23.031717 -23.031717 1.5318713e-06 2.2353835e-05 -1.0145287e-05 -7.6129341e-06 -23.031717 0 Loop time of 1.80597 on 1 procs for 499 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 = -23.0311779303 -23.0317167453 -23.0317167453 Force two-norm initial, final = 0.138142 5.23352e-08 Force max component initial, final = 0.124326 2.31239e-08 Final line search alpha, max atom move = 1 2.31239e-08 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4994 | 1.4994 | 1.4994 | 0.0 | 83.02 Neigh | 0.057139 | 0.057139 | 0.057139 | 0.0 | 3.16 Comm | 0.047874 | 0.047874 | 0.047874 | 0.0 | 2.65 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.016332 | 0.016332 | 0.016332 | 0.0 | 0.90 Other | | 0.1851 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 571837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571837 -23.037385 -23.037385 -26.685647 32.15297 -33.684065 -78.525846 -23.037385 0 571900 -23.037617 -23.037617 -1.1013481 -0.39929456 -2.4553672 -0.4493825 -23.037617 0 572000 -23.037622 -23.037622 0.024652586 0.025804609 0.019233974 0.028919175 -23.037622 0 572100 -23.037622 -23.037622 0.010738576 0.0058325439 0.014329945 0.012053238 -23.037622 0 572200 -23.037622 -23.037622 -0.0018300873 7.9721111e-05 -0.00010952538 -0.0054604576 -23.037622 0 572261 -23.037622 -23.037622 0.0003498704 0.00026723127 0.00025629944 0.00052608049 -23.037622 0 Loop time of 1.53202 on 1 procs for 424 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 = -23.037384577 -23.0376217386 -23.0376217386 Force two-norm initial, final = 0.0976998 6.91395e-07 Force max component initial, final = 0.0812462 5.44334e-07 Final line search alpha, max atom move = 1 5.44334e-07 Iterations, force evaluations = 424 847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2829 | 1.2829 | 1.2829 | 0.0 | 83.74 Neigh | 0.038997 | 0.038997 | 0.038997 | 0.0 | 2.55 Comm | 0.033295 | 0.033295 | 0.033295 | 0.0 | 2.17 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.03 Other | | 0.1762 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 19 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 : 572261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572261 -23.038433 -23.038433 -3.2878314 32.510203 -29.761157 -12.612541 -23.038433 0 572300 -23.038443 -23.038443 0.20197848 0.066343313 0.053118917 0.48647321 -23.038443 0 572400 -23.038444 -23.038444 -0.037953426 -0.024868137 -0.025589961 -0.063402181 -23.038444 0 572500 -23.038444 -23.038444 -1.6904885e-05 5.5466309e-05 0.00010481052 -0.00021099149 -23.038444 0 572600 -23.038444 -23.038444 9.8191803e-06 2.4191917e-05 1.3416153e-05 -8.1505289e-06 -23.038444 0 572645 -23.038444 -23.038444 1.1635356e-08 -1.2760045e-06 1.1841317e-06 1.2677888e-07 -23.038444 0 Loop time of 1.04101 on 1 procs for 384 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.038433047 -23.0384435538 -23.0384435538 Force two-norm initial, final = 0.047597 3.79894e-09 Force max component initial, final = 0.0336308 1.31976e-09 Final line search alpha, max atom move = 0.5 6.59881e-10 Iterations, force evaluations = 384 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90023 | 0.90023 | 0.90023 | 0.0 | 86.48 Neigh | 0.0027411 | 0.0027411 | 0.0027411 | 0.0 | 0.26 Comm | 0.034662 | 0.034662 | 0.034662 | 0.0 | 3.33 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.05 Other | | 0.1027 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 572645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572645 -23.032997 -23.032997 26.260327 29.457492 -22.648653 71.972141 -23.032997 0 572700 -23.033175 -23.033175 1.3737007 3.5807612 0.42784479 0.11249606 -23.033175 0 572800 -23.033178 -23.033178 -0.017209551 -0.024916024 0.027994305 -0.054706933 -23.033178 0 572900 -23.033178 -23.033178 -0.011495389 -0.0086678541 -0.018386716 -0.007431596 -23.033178 0 573000 -23.033178 -23.033178 0.018222859 0.01748246 0.019041846 0.018144272 -23.033178 0 573100 -23.033178 -23.033178 0.00022633602 0.00023054733 -0.00013636336 0.00058482408 -23.033178 0 573200 -23.033178 -23.033178 7.0754175e-06 3.1351633e-06 1.9342543e-05 -1.2514534e-06 -23.033178 0 573300 -23.033178 -23.033178 9.568642e-06 8.5422678e-07 1.6961934e-05 1.0889765e-05 -23.033178 0 573400 -23.033178 -23.033178 -4.7146659e-07 -1.7468824e-06 2.3445997e-07 9.8022637e-08 -23.033178 0 573500 -23.033178 -23.033178 1.5980237e-09 9.3251669e-09 4.5599625e-09 -9.0910585e-09 -23.033178 0 573544 -23.033178 -23.033178 -6.8278449e-10 -3.3923785e-11 1.4513844e-10 -2.1595681e-09 -23.033178 0 Loop time of 2.96968 on 1 procs for 899 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0329973834 -23.0331776126 -23.0331776126 Force two-norm initial, final = 0.086886 2.32789e-12 Force max component initial, final = 0.0744513 2.23388e-12 Final line search alpha, max atom move = 1 2.23388e-12 Iterations, force evaluations = 899 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.56 | 2.56 | 2.56 | 0.0 | 86.21 Neigh | 0.023799 | 0.023799 | 0.023799 | 0.0 | 0.80 Comm | 0.14548 | 0.14548 | 0.14548 | 0.0 | 4.90 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.04 Other | | 0.239 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573544 -23.021628 -23.021628 55.305624 23.390931 -14.387263 156.91321 -23.021628 0 573600 -23.022397 -23.022397 -2.3169636 -5.6840811 -1.5831882 0.31637844 -23.022397 0 573700 -23.022426 -23.022426 -0.47701997 -0.16600078 -1.8108324 0.54577324 -23.022426 0 573800 -23.022426 -23.022426 0.0090233326 -0.10205529 0.09106189 0.038063393 -23.022426 0 573900 -23.022426 -23.022426 -1.6727056e-05 -0.00029278052 -0.00044536987 0.00068796922 -23.022426 0 573939 -23.022426 -23.022426 0.0027983659 -0.0029591061 0.0082902477 0.0030639563 -23.022426 0 Loop time of 0.891842 on 1 procs for 395 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 = -23.0216277079 -23.0224258499 -23.0224258499 Force two-norm initial, final = 0.172162 9.71542e-06 Force max component initial, final = 0.162343 8.58023e-06 Final line search alpha, max atom move = 1 8.58023e-06 Iterations, force evaluations = 395 789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70623 | 0.70623 | 0.70623 | 0.0 | 79.19 Neigh | 0.033689 | 0.033689 | 0.033689 | 0.0 | 3.78 Comm | 0.037964 | 0.037964 | 0.037964 | 0.0 | 4.26 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.05 Other | | 0.1135 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 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 : 573939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573939 -23.006519 -23.006519 76.815232 14.30628 -5.9140328 222.05345 -23.006519 0 574000 -23.007987 -23.007987 6.0401717 2.4952516 10.676499 4.9487645 -23.007987 0 574100 -23.008022 -23.008022 -0.22203273 -0.88896686 0.62521512 -0.40234643 -23.008022 0 574200 -23.008023 -23.008023 -0.0548468 -0.42050776 -0.41109639 0.66706375 -23.008023 0 574300 -23.008024 -23.008024 -0.14351276 0.00028978158 -0.17789826 -0.25292979 -23.008024 0 574400 -23.008024 -23.008024 0.0077935215 0.025252192 0.026234005 -0.028105632 -23.008024 0 574425 -23.008024 -23.008024 -0.00026860602 -0.00012922527 -0.00052844963 -0.00014814316 -23.008024 0 Loop time of 1.76434 on 1 procs for 486 steps with 116 atoms 42.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0065191797 -23.0080239685 -23.0080239685 Force two-norm initial, final = 0.240613 6.07123e-07 Force max component initial, final = 0.229811 5.4715e-07 Final line search alpha, max atom move = 1 5.4715e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3448 | 1.3448 | 1.3448 | 0.0 | 76.22 Neigh | 0.11157 | 0.11157 | 0.11157 | 0.0 | 6.32 Comm | 0.05131 | 0.05131 | 0.05131 | 0.0 | 2.91 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.03 Other | | 0.2559 | | | 14.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 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 : 574425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574425 -22.990136 -22.990136 85.524032 3.3420685 -0.23712597 253.46715 -22.990136 0 574500 -22.992026 -22.992026 11.974332 -1.5059368 15.260506 22.168426 -22.992026 0 574600 -22.992051 -22.992051 0.17415027 -0.078904972 0.3733769 0.22797887 -22.992051 0 574700 -22.992051 -22.992051 0.030866165 -0.019789103 0.039624382 0.072763217 -22.992051 0 574800 -22.992051 -22.992051 0.011524255 0.018379245 0.0085638887 0.0076296316 -22.992051 0 574900 -22.992051 -22.992051 0.00094657478 0.0027743871 -0.00064391772 0.00070925498 -22.992051 0 575000 -22.992051 -22.992051 1.0197563e-05 1.9679608e-05 8.74778e-07 1.0038303e-05 -22.992051 0 575100 -22.992051 -22.992051 2.8322273e-08 -4.9429277e-08 -6.0158079e-08 1.9455417e-07 -22.992051 0 575148 -22.992051 -22.992051 5.3137586e-09 4.5501528e-08 -1.8176985e-08 -1.1383267e-08 -22.992051 0 Loop time of 2.37969 on 1 procs for 723 steps with 116 atoms 44.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9901363479 -22.9920514362 -22.9920514362 Force two-norm initial, final = 0.274113 5.49492e-11 Force max component initial, final = 0.262439 4.71422e-11 Final line search alpha, max atom move = 1 4.71422e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.985 | 1.985 | 1.985 | 0.0 | 83.41 Neigh | 0.068527 | 0.068527 | 0.068527 | 0.0 | 2.88 Comm | 0.08798 | 0.08798 | 0.08798 | 0.0 | 3.70 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.03 Other | | 0.2372 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 31 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 : 575148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575148 -22.974176 -22.974176 86.974721 -3.3957042 3.0087884 261.31108 -22.974176 0 575200 -22.976075 -22.976075 5.3776774 9.2729744 -8.6534119 15.51347 -22.976075 0 575300 -22.97615 -22.97615 0.19394444 0.25707063 -0.99651725 1.3212799 -22.97615 0 575400 -22.976151 -22.976151 -0.010325055 0.041955125 -0.054085894 -0.018844396 -22.976151 0 575500 -22.976151 -22.976151 -0.0022186215 -0.0039234106 -0.002844195 0.00011174118 -22.976151 0 575600 -22.976151 -22.976151 3.4128504e-05 1.397816e-05 -6.0893142e-06 9.4496667e-05 -22.976151 0 575700 -22.976151 -22.976151 9.7821179e-06 2.2472757e-05 3.0184135e-05 -2.3310538e-05 -22.976151 0 575751 -22.976151 -22.976151 -1.8046328e-06 -2.1130954e-05 2.9836095e-05 -1.4119039e-05 -22.976151 0 Loop time of 2.00977 on 1 procs for 603 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9741758814 -22.976150836 -22.976150836 Force two-norm initial, final = 0.282354 4.12231e-08 Force max component initial, final = 0.2707 3.0923e-08 Final line search alpha, max atom move = 1 3.0923e-08 Iterations, force evaluations = 603 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7436 | 1.7436 | 1.7436 | 0.0 | 86.76 Neigh | 0.043463 | 0.043463 | 0.043463 | 0.0 | 2.16 Comm | 0.070175 | 0.070175 | 0.070175 | 0.0 | 3.49 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.04 Other | | 0.1516 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 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 : 575751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575751 -22.959532 -22.959532 81.988116 -8.7288207 5.098741 249.59443 -22.959532 0 575800 -22.961256 -22.961256 4.1667859 -1.5928035 0.085716231 14.007445 -22.961256 0 575900 -22.961312 -22.961312 -0.62287817 -0.7339274 0.80368282 -1.9383899 -22.961312 0 576000 -22.961313 -22.961313 -0.17103735 -0.28723214 -0.16916853 -0.05671137 -22.961313 0 576100 -22.961313 -22.961313 0.0014320619 0.0065859848 -0.002189218 -0.00010058105 -22.961313 0 576200 -22.961313 -22.961313 0.00034354283 0.00038427777 0.00065501503 -8.6643132e-06 -22.961313 0 576300 -22.961313 -22.961313 3.3249265e-07 1.9626912e-07 2.165343e-07 5.8467454e-07 -22.961313 0 576400 -22.961313 -22.961313 1.2297657e-07 -2.8921024e-08 3.1238256e-08 3.6661248e-07 -22.961313 0 576457 -22.961313 -22.961313 1.2399958e-10 3.6844421e-10 -1.4969348e-10 1.53248e-10 -22.961313 0 Loop time of 2.4302 on 1 procs for 706 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9595317187 -22.9613128413 -22.9613128413 Force two-norm initial, final = 0.26968 6.49225e-13 Force max component initial, final = 0.258701 3.82128e-13 Final line search alpha, max atom move = 1 3.82128e-13 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.02 | 2.02 | 2.02 | 0.0 | 83.12 Neigh | 0.04179 | 0.04179 | 0.04179 | 0.0 | 1.72 Comm | 0.10426 | 0.10426 | 0.10426 | 0.0 | 4.29 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.03 Other | | 0.2632 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59582 ave 59582 max 59582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59582 Ave neighs/atom = 513.638 Neighbor list builds = 37 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 : 576457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576457 -22.957102 -22.957102 21.473982 5.0994157 -6.6864886 66.00902 -22.957102 0 576500 -22.957224 -22.957224 -0.30002768 4.1532501 -1.7182852 -3.3350479 -22.957224 0 576600 -22.957233 -22.957233 1.9113915 0.4450503 3.5054561 1.7836682 -22.957233 0 576700 -22.957234 -22.957234 -0.43414622 0.070465932 -1.282685 -0.090219629 -22.957234 0 576800 -22.957235 -22.957235 0.26208992 0.52223041 0.074256051 0.18978331 -22.957235 0 576900 -22.957235 -22.957235 0.0011119212 -0.020109485 0.0093497551 0.014095493 -22.957235 0 577000 -22.957235 -22.957235 1.0382961e-05 9.7453973e-06 2.891624e-06 1.8511863e-05 -22.957235 0 577100 -22.957235 -22.957235 9.0938111e-09 5.267639e-08 5.7818985e-10 -2.5973146e-08 -22.957235 0 577163 -22.957235 -22.957235 -1.2770154e-10 -9.8375521e-10 -4.4617131e-12 6.0511229e-10 -22.957235 0 Loop time of 2.4008 on 1 procs for 706 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9571018923 -22.9572345746 -22.9572345746 Force two-norm initial, final = 0.0716829 1.55361e-11 Force max component initial, final = 0.0684538 4.14218e-12 Final line search alpha, max atom move = 0.5 2.07109e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1326 | 2.1326 | 2.1326 | 0.0 | 88.83 Neigh | 0.015786 | 0.015786 | 0.015786 | 0.0 | 0.66 Comm | 0.072247 | 0.072247 | 0.072247 | 0.0 | 3.01 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.04 Other | | 0.1791 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59598 ave 59598 max 59598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59598 Ave neighs/atom = 513.776 Neighbor list builds = 15 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577163 -22.942499 -22.942499 75.010764 -9.8451486 3.4973882 231.38005 -22.942499 0 577200 -22.943902 -22.943902 20.842188 30.750261 18.07731 13.698992 -22.943902 0 577300 -22.943993 -22.943993 0.75493908 0.57613999 0.53548236 1.1531949 -22.943993 0 577400 -22.943994 -22.943994 -0.016417629 -0.33323821 0.33851808 -0.054532755 -22.943994 0 577500 -22.943994 -22.943994 0.26933172 0.35055157 0.18376674 0.27367683 -22.943994 0 577600 -22.943994 -22.943994 0.0023526402 0.0006790651 0.00029944899 0.0060794066 -22.943994 0 577700 -22.943994 -22.943994 5.7713574e-08 7.7690304e-08 -2.0692534e-07 3.0237575e-07 -22.943994 0 577800 -22.943994 -22.943994 -9.7262298e-07 5.8077937e-07 -2.704009e-06 -7.9463927e-07 -22.943994 0 577869 -22.943994 -22.943994 1.2921864e-09 1.2015175e-08 4.3151008e-09 -1.2453717e-08 -22.943994 0 Loop time of 2.85214 on 1 procs for 706 steps with 116 atoms 40.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9424990506 -22.9439939058 -22.9439939058 Force two-norm initial, final = 0.249677 2.22551e-10 Force max component initial, final = 0.239986 4.49688e-11 Final line search alpha, max atom move = 0.5 2.24844e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3034 | 2.3034 | 2.3034 | 0.0 | 80.76 Neigh | 0.10817 | 0.10817 | 0.10817 | 0.0 | 3.79 Comm | 0.11872 | 0.11872 | 0.11872 | 0.0 | 4.16 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.03 Other | | 0.3209 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59534 ave 59534 max 59534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59534 Ave neighs/atom = 513.224 Neighbor list builds = 43 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 : 577869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577869 -22.931549 -22.931549 63.108197 -12.838134 4.1433402 198.01938 -22.931549 0 577900 -22.932582 -22.932582 1.0962184 -18.340756 10.099005 11.530406 -22.932582 0 578000 -22.932662 -22.932662 -0.31344925 1.1276329 -2.8502286 0.78224796 -22.932662 0 578100 -22.932665 -22.932665 -0.3588208 0.078770193 -0.96015084 -0.19508176 -22.932665 0 578200 -22.932666 -22.932666 -0.41623868 -0.16109505 -0.9016342 -0.18598679 -22.932666 0 578300 -22.932666 -22.932666 -0.0019471655 -0.00074017301 -0.0029616498 -0.0021396738 -22.932666 0 578400 -22.932666 -22.932666 6.6159368e-06 1.9975058e-05 8.8758448e-06 -9.003092e-06 -22.932666 0 578500 -22.932666 -22.932666 -1.6872155e-07 1.0622166e-06 -2.3415762e-07 -1.3342236e-06 -22.932666 0 578580 -22.932666 -22.932666 -5.1500331e-10 -4.1178533e-10 -1.5970975e-09 4.6387292e-10 -22.932666 0 Loop time of 2.52927 on 1 procs for 711 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.931548591 -22.932665957 -22.932665957 Force two-norm initial, final = 0.21402 2.00638e-11 Force max component initial, final = 0.205489 4.38993e-12 Final line search alpha, max atom move = 0.5 2.19496e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.089 | 2.089 | 2.089 | 0.0 | 82.59 Neigh | 0.10434 | 0.10434 | 0.10434 | 0.0 | 4.13 Comm | 0.073486 | 0.073486 | 0.073486 | 0.0 | 2.91 Output | 0.012507 | 0.012507 | 0.012507 | 0.0 | 0.49 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.03 Other | | 0.2491 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 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 : 578580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578580 -22.922455 -22.922455 52.544988 -12.11007 3.5496794 166.19535 -22.922455 0 578600 -22.923174 -22.923174 -7.6581671 3.0223069 2.1980132 -28.194821 -22.923174 0 578700 -22.923247 -22.923247 -0.5440987 -0.98749071 0.1118907 -0.75669609 -22.923247 0 578800 -22.923248 -22.923248 -0.24330198 0.67720672 -1.2987321 -0.10838054 -22.923248 0 578900 -22.923248 -22.923248 -0.04245478 -0.0085041974 -0.23133825 0.1124781 -22.923248 0 579000 -22.923248 -22.923248 -0.0062493075 0.0052854886 -0.0061856409 -0.01784777 -22.923248 0 579100 -22.923248 -22.923248 -4.1392682e-05 0.00019188373 -0.0005511391 0.00023507733 -22.923248 0 579154 -22.923248 -22.923248 -0.00017570126 -0.00021695039 -0.00012582698 -0.00018432642 -22.923248 0 Loop time of 1.79481 on 1 procs for 574 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 = -22.9224552996 -22.9232480857 -22.9232480857 Force two-norm initial, final = 0.179638 3.24396e-07 Force max component initial, final = 0.172541 2.25329e-07 Final line search alpha, max atom move = 1 2.25329e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3468 | 1.3468 | 1.3468 | 0.0 | 75.04 Neigh | 0.08777 | 0.08777 | 0.08777 | 0.0 | 4.89 Comm | 0.099165 | 0.099165 | 0.099165 | 0.0 | 5.53 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.04 Other | | 0.2603 | | | 14.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59516 ave 59516 max 59516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59516 Ave neighs/atom = 513.069 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 : 579154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579154 -22.915165 -22.915165 41.134214 -11.97019 2.4509 132.92193 -22.915165 0 579200 -22.915665 -22.915665 -1.4846298 0.24902192 -3.6107198 -1.0921916 -22.915665 0 579300 -22.915683 -22.915683 -0.56387794 0.50796854 -2.1128371 -0.08676524 -22.915683 0 579400 -22.915683 -22.915683 -0.088143091 -0.0060221162 0.02502599 -0.28343315 -22.915683 0 579500 -22.915683 -22.915683 0.0014496826 -0.00091434078 0.0017539496 0.0035094391 -22.915683 0 579600 -22.915683 -22.915683 -0.001380396 -5.0907579e-05 -0.00070440002 -0.0033858805 -22.915683 0 579700 -22.915683 -22.915683 0.00052243056 0.00099481877 0.00074611464 -0.00017364173 -22.915683 0 579800 -22.915683 -22.915683 0.0013917703 0.00045368641 -0.00069008278 0.0044117071 -22.915683 0 579860 -22.915683 -22.915683 -4.7166811e-07 -9.5007375e-06 6.8646005e-06 1.2211326e-06 -22.915683 0 Loop time of 2.09441 on 1 procs for 706 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9151651997 -22.9156828666 -22.9156828666 Force two-norm initial, final = 0.143877 2.21198e-07 Force max component initial, final = 0.138049 4.97592e-08 Final line search alpha, max atom move = 0.5 2.48796e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8055 | 1.8055 | 1.8055 | 0.0 | 86.21 Neigh | 0.021175 | 0.021175 | 0.021175 | 0.0 | 1.01 Comm | 0.076615 | 0.076615 | 0.076615 | 0.0 | 3.66 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.04 Other | | 0.1901 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59476 ave 59476 max 59476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59476 Ave neighs/atom = 512.724 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 : 579860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579860 -22.909602 -22.909602 31.748175 -9.2083614 2.2921106 102.16078 -22.909602 0 579900 -22.909896 -22.909896 5.1196727 16.976352 -2.0382616 0.42092762 -22.909896 0 580000 -22.90991 -22.90991 0.33620308 -0.31856122 0.66399083 0.66317964 -22.90991 0 580100 -22.90991 -22.90991 -0.0064257848 -0.024325706 0.054971729 -0.049923377 -22.90991 0 580200 -22.90991 -22.90991 0.001182368 0.0010306684 0.0024914798 2.4955873e-05 -22.90991 0 580237 -22.90991 -22.90991 -0.00027414573 -6.5901202e-05 -0.00040342331 -0.00035311266 -22.90991 0 Loop time of 1.25079 on 1 procs for 377 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9096019217 -22.9099096944 -22.9099096944 Force two-norm initial, final = 0.110528 1.04959e-06 Force max component initial, final = 0.106134 4.19207e-07 Final line search alpha, max atom move = 1 4.19207e-07 Iterations, force evaluations = 377 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0488 | 1.0488 | 1.0488 | 0.0 | 83.85 Neigh | 0.023793 | 0.023793 | 0.023793 | 0.0 | 1.90 Comm | 0.021253 | 0.021253 | 0.021253 | 0.0 | 1.70 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.03 Other | | 0.1564 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 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 : 580237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580237 -22.905701 -22.905701 22.267791 -6.966915 2.0633716 71.706917 -22.905701 0 580300 -22.905852 -22.905852 0.93547815 -4.5773011 0.9203078 6.4634278 -22.905852 0 580400 -22.905854 -22.905854 -0.019554574 -0.040816275 0.029000386 -0.046847834 -22.905854 0 580500 -22.905854 -22.905854 0.00013598196 0.0042041659 -0.00011405854 -0.0036821614 -22.905854 0 580600 -22.905854 -22.905854 0.0065379751 0.0063537361 0.0069365474 0.0063236417 -22.905854 0 580631 -22.905854 -22.905854 -7.4032412e-05 -0.00025302841 0.0001159233 -8.4992127e-05 -22.905854 0 Loop time of 1.58355 on 1 procs for 394 steps with 116 atoms 40.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9057006189 -22.9058541962 -22.9058541962 Force two-norm initial, final = 0.0776158 5.1218e-07 Force max component initial, final = 0.0745142 2.62984e-07 Final line search alpha, max atom move = 0.5 1.31492e-07 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3078 | 1.3078 | 1.3078 | 0.0 | 82.59 Neigh | 0.030404 | 0.030404 | 0.030404 | 0.0 | 1.92 Comm | 0.083738 | 0.083738 | 0.083738 | 0.0 | 5.29 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.03 Other | | 0.161 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59466 ave 59466 max 59466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59466 Ave neighs/atom = 512.638 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580631 -22.903401 -22.903401 13.032631 -3.9570308 1.001186 42.053738 -22.903401 0 580700 -22.903453 -22.903453 0.95455759 1.3199516 2.1710572 -0.62733607 -22.903453 0 580800 -22.903454 -22.903454 0.17474254 0.33821895 0.45342044 -0.26741178 -22.903454 0 580900 -22.903455 -22.903455 0.2510929 0.25408601 0.15470358 0.34448909 -22.903455 0 581000 -22.903455 -22.903455 0.0087696155 0.04047177 0.046655791 -0.060818714 -22.903455 0 581100 -22.903455 -22.903455 0.00011585994 0.0044397035 -0.0092632723 0.0051711485 -22.903455 0 581200 -22.903455 -22.903455 -0.0006096647 -3.2275367e-05 -0.00094836773 -0.00084835102 -22.903455 0 581300 -22.903455 -22.903455 1.394192e-05 3.6368944e-05 2.0793138e-06 3.3775036e-06 -22.903455 0 581333 -22.903455 -22.903455 -9.6950414e-06 -8.7548767e-06 -1.2749261e-06 -1.9055321e-05 -22.903455 0 Loop time of 2.86082 on 1 procs for 702 steps with 116 atoms 38.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9034012239 -22.9034548813 -22.9034548813 Force two-norm initial, final = 0.0454953 3.24014e-08 Force max component initial, final = 0.0437077 1.98048e-08 Final line search alpha, max atom move = 1 1.98048e-08 Iterations, force evaluations = 702 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3591 | 2.3591 | 2.3591 | 0.0 | 82.46 Neigh | 0.0037742 | 0.0037742 | 0.0037742 | 0.0 | 0.13 Comm | 0.11676 | 0.11676 | 0.11676 | 0.0 | 4.08 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.03 Other | | 0.3801 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59496 ave 59496 max 59496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59496 Ave neighs/atom = 512.897 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 : 581333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581333 -22.90269 -22.90269 4.4680102 -0.48107774 0.33002223 13.555086 -22.90269 0 581400 -22.902696 -22.902696 -0.013669674 -0.019312093 0.019154021 -0.040850951 -22.902696 0 581500 -22.902696 -22.902696 -0.002236096 -0.019579162 -0.0020468954 0.01491777 -22.902696 0 581600 -22.902696 -22.902696 -0.00022157329 -0.00013812468 -0.00050513062 -2.1464575e-05 -22.902696 0 581688 -22.902696 -22.902696 3.1048753e-08 1.3151772e-07 -4.6865624e-08 8.4941628e-09 -22.902696 0 Loop time of 1.16437 on 1 procs for 355 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9026901591 -22.9026957449 -22.9026957449 Force two-norm initial, final = 0.0146 1.34379e-09 Force max component initial, final = 0.0140897 3.15751e-10 Final line search alpha, max atom move = 0.5 1.57875e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99816 | 0.99816 | 0.99816 | 0.0 | 85.73 Neigh | 0.021592 | 0.021592 | 0.021592 | 0.0 | 1.85 Comm | 0.018544 | 0.018544 | 0.018544 | 0.0 | 1.59 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.03 Other | | 0.1256 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 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 : 581688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581688 -22.903551 -22.903551 -4.1742972 1.9621647 -0.1190863 -14.36597 -22.903551 0 581700 -22.903556 -22.903556 -1.9139162 -1.1415681 2.6105584 -7.2107388 -22.903556 0 581800 -22.903558 -22.903558 -0.023346942 -0.12673823 -0.10469972 0.16139712 -22.903558 0 581900 -22.903558 -22.903558 0.026853804 0.048332706 0.05598449 -0.023755783 -22.903558 0 582000 -22.903558 -22.903558 -0.0081453413 -0.011148344 -0.01042675 -0.0028609299 -22.903558 0 582081 -22.903558 -22.903558 -9.9839915e-07 -1.2355233e-06 -8.8800909e-07 -8.7166502e-07 -22.903558 0 Loop time of 1.15373 on 1 procs for 393 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9035510879 -22.9035576565 -22.9035576565 Force two-norm initial, final = 0.0156176 4.21134e-08 Force max component initial, final = 0.0149331 9.79329e-09 Final line search alpha, max atom move = 0.5 4.89665e-09 Iterations, force evaluations = 393 785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95994 | 0.95994 | 0.95994 | 0.0 | 83.20 Neigh | 0.002676 | 0.002676 | 0.002676 | 0.0 | 0.23 Comm | 0.068492 | 0.068492 | 0.068492 | 0.0 | 5.94 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.04 Other | | 0.1221 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59520 ave 59520 max 59520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59520 Ave neighs/atom = 513.103 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582081 -22.905988 -22.905988 -12.970938 3.8380147 -0.9533469 -41.797481 -22.905988 0 582100 -22.906036 -22.906036 2.4408568 6.2725711 -0.53892312 1.5889225 -22.906036 0 582200 -22.906043 -22.906043 0.9907909 0.42984945 1.6349887 0.90753454 -22.906043 0 582300 -22.906044 -22.906044 0.06805881 0.088871692 0.071906463 0.043398274 -22.906044 0 582400 -22.906044 -22.906044 -0.00064485141 -0.0085169584 -0.012176165 0.018758569 -22.906044 0 582500 -22.906044 -22.906044 0.0023597501 -0.00042048517 0.00085535595 0.0066443795 -22.906044 0 582573 -22.906044 -22.906044 0.002140169 0.0037501086 0.0040184213 -0.0013480228 -22.906044 0 Loop time of 1.51445 on 1 procs for 492 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 = -22.9059881723 -22.9060441063 -22.9060441063 Force two-norm initial, final = 0.0452044 5.93823e-06 Force max component initial, final = 0.043446 4.1765e-06 Final line search alpha, max atom move = 1 4.1765e-06 Iterations, force evaluations = 492 983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3325 | 1.3325 | 1.3325 | 0.0 | 87.99 Neigh | 0.023877 | 0.023877 | 0.023877 | 0.0 | 1.58 Comm | 0.026446 | 0.026446 | 0.026446 | 0.0 | 1.75 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.04 Other | | 0.1309 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59520 ave 59520 max 59520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59520 Ave neighs/atom = 513.103 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 : 582573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582573 -22.910039 -22.910039 -20.938434 6.9344717 -1.5897925 -68.159982 -22.910039 0 582600 -22.910176 -22.910176 -0.91073421 -0.84550966 -1.2981958 -0.58849716 -22.910176 0 582700 -22.910191 -22.910191 -0.025363741 -0.059665827 -0.17450151 0.15807612 -22.910191 0 582800 -22.910191 -22.910191 -0.025359451 -0.069092876 0.09305024 -0.10003572 -22.910191 0 582900 -22.910191 -22.910191 -0.025513651 -0.17912714 0.016553724 0.086032463 -22.910191 0 583000 -22.910191 -22.910191 -0.01636017 -0.0094969168 -0.022582943 -0.01700065 -22.910191 0 583100 -22.910191 -22.910191 -1.9426279e-05 -6.432611e-05 -5.8380991e-05 6.4428263e-05 -22.910191 0 583200 -22.910191 -22.910191 -3.349428e-07 -1.2503685e-06 -1.4903252e-06 1.7358653e-06 -22.910191 0 583300 -22.910191 -22.910191 4.8492358e-09 -3.646977e-08 3.4489269e-08 1.6528209e-08 -22.910191 0 583400 -22.910191 -22.910191 -4.6306491e-09 -3.3313307e-09 -4.0166957e-09 -6.5439209e-09 -22.910191 0 583440 -22.910191 -22.910191 -3.8641012e-10 -1.6289313e-09 2.7055732e-10 1.9914367e-10 -22.910191 0 Loop time of 3.55348 on 1 procs for 867 steps with 116 atoms 41.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9100391063 -22.9101914121 -22.9101914121 Force two-norm initial, final = 0.0738026 2.68801e-12 Force max component initial, final = 0.0708405 1.69267e-12 Final line search alpha, max atom move = 1 1.69267e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1153 | 3.1153 | 3.1153 | 0.0 | 87.67 Neigh | 0.014663 | 0.014663 | 0.014663 | 0.0 | 0.41 Comm | 0.077596 | 0.077596 | 0.077596 | 0.0 | 2.18 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.03 Other | | 0.3446 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 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 : 583440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583440 -22.915759 -22.915759 -29.389177 7.5363769 -1.4133059 -94.290601 -22.915759 0 583500 -22.91605 -22.91605 0.2285241 1.8188146 -0.73113718 -0.40210511 -22.91605 0 583600 -22.916056 -22.916056 0.023170743 -0.025673448 0.11619668 -0.021011005 -22.916056 0 583700 -22.916056 -22.916056 -0.00099784523 0.010038799 0.023960501 -0.036992836 -22.916056 0 583800 -22.916056 -22.916056 0.00082021265 0.00094733147 0.00070600786 0.00080729863 -22.916056 0 583806 -22.916056 -22.916056 1.3630358e-06 0.00019795178 0.00018457182 -0.00037843449 -22.916056 0 Loop time of 1.35757 on 1 procs for 366 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9157585649 -22.9160558336 -22.9160558336 Force two-norm initial, final = 0.101903 5.71925e-07 Force max component initial, final = 0.0979815 3.93247e-07 Final line search alpha, max atom move = 1 3.93247e-07 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1971 | 1.1971 | 1.1971 | 0.0 | 88.18 Neigh | 0.023633 | 0.023633 | 0.023633 | 0.0 | 1.74 Comm | 0.022936 | 0.022936 | 0.022936 | 0.0 | 1.69 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.03 Other | | 0.1133 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59496 ave 59496 max 59496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59496 Ave neighs/atom = 512.897 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 : 583806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583806 -22.92321 -22.92321 -37.791602 9.3301112 -2.6588536 -120.04606 -22.92321 0 583900 -22.9237 -22.9237 0.44710618 0.53470406 0.40257386 0.40404064 -22.9237 0 584000 -22.923702 -22.923702 -0.078199048 -0.056299287 -0.11176399 -0.066533868 -22.923702 0 584100 -22.923702 -22.923702 -0.0002221504 0.00025754324 0.00029792437 -0.0012219188 -22.923702 0 584122 -22.923702 -22.923702 -2.558893e-05 -0.00023729926 -0.00022300957 0.00038354204 -22.923702 0 Loop time of 1.23668 on 1 procs for 316 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9232101435 -22.9237022854 -22.9237022854 Force two-norm initial, final = 0.129739 8.01833e-07 Force max component initial, final = 0.124714 3.98456e-07 Final line search alpha, max atom move = 1 3.98456e-07 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97045 | 0.97045 | 0.97045 | 0.0 | 78.47 Neigh | 0.095467 | 0.095467 | 0.095467 | 0.0 | 7.72 Comm | 0.086825 | 0.086825 | 0.086825 | 0.0 | 7.02 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.03 Other | | 0.08345 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59480 ave 59480 max 59480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59480 Ave neighs/atom = 512.759 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 : 584122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584122 -22.932479 -22.932479 -45.438139 10.631836 -2.8656213 -144.08063 -22.932479 0 584200 -22.933202 -22.933202 -0.69914598 -1.4603656 -0.58245418 -0.054618124 -22.933202 0 584300 -22.933207 -22.933207 -0.48584724 -1.9589388 0.15972291 0.34167421 -22.933207 0 584400 -22.933207 -22.933207 0.20408381 0.13995131 0.32819449 0.14410562 -22.933207 0 584500 -22.933207 -22.933207 0.033520502 -0.00061602797 0.077458729 0.023718806 -22.933207 0 584600 -22.933207 -22.933207 -0.00034516262 -0.00054416073 -0.0010220894 0.00053076221 -22.933207 0 584700 -22.933207 -22.933207 -0.0002659161 -9.4480678e-05 -0.0003519091 -0.00035135851 -22.933207 0 584715 -22.933207 -22.933207 5.0568129e-07 -7.1875959e-07 2.2781774e-05 -2.054597e-05 -22.933207 0 Loop time of 2.23335 on 1 procs for 593 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9324790108 -22.9332072516 -22.9332072516 Force two-norm initial, final = 0.155754 3.55961e-08 Force max component initial, final = 0.149636 2.36521e-08 Final line search alpha, max atom move = 1 2.36521e-08 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6489 | 1.6489 | 1.6489 | 0.0 | 73.83 Neigh | 0.12995 | 0.12995 | 0.12995 | 0.0 | 5.82 Comm | 0.093925 | 0.093925 | 0.093925 | 0.0 | 4.21 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.04 Other | | 0.3596 | | | 16.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 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 : 584715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584715 -22.943612 -22.943612 -53.958113 9.6779579 -3.1584801 -168.39382 -22.943612 0 584800 -22.944612 -22.944612 3.1771226 2.2421506 1.1978533 6.091364 -22.944612 0 584900 -22.944623 -22.944623 0.054787119 0.031006837 0.051559844 0.081794676 -22.944623 0 585000 -22.944623 -22.944623 -0.095429715 -0.37592872 0.097483269 -0.0078436922 -22.944623 0 585100 -22.944623 -22.944623 -0.0026439917 0.0035493611 0.0044062254 -0.015887562 -22.944623 0 585200 -22.944623 -22.944623 0.00050638182 0.00087827171 0.0015172109 -0.0008763371 -22.944623 0 585300 -22.944623 -22.944623 -3.3520472e-06 0.00011227486 -0.00015605088 3.3719883e-05 -22.944623 0 585400 -22.944623 -22.944623 -1.1440358e-05 -6.035315e-05 5.2899496e-05 -2.686742e-05 -22.944623 0 585500 -22.944623 -22.944623 2.7506614e-08 -3.6832533e-06 -3.9735735e-06 7.7393466e-06 -22.944623 0 585600 -22.944623 -22.944623 5.0702435e-09 8.084567e-08 5.8723689e-08 -1.2435863e-07 -22.944623 0 585700 -22.944623 -22.944623 3.7141131e-10 6.2178075e-10 5.9413927e-10 -1.0168611e-10 -22.944623 0 585781 -22.944623 -22.944623 6.9439335e-10 -5.0673779e-10 3.3883042e-10 2.2510874e-09 -22.944623 0 Loop time of 4.07505 on 1 procs for 1066 steps with 116 atoms 43.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9436117231 -22.944622755 -22.944622755 Force two-norm initial, final = 0.181845 2.46482e-12 Force max component initial, final = 0.17482 2.33701e-12 Final line search alpha, max atom move = 1 2.33701e-12 Iterations, force evaluations = 1066 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5591 | 3.5591 | 3.5591 | 0.0 | 87.34 Neigh | 0.06214 | 0.06214 | 0.06214 | 0.0 | 1.52 Comm | 0.096281 | 0.096281 | 0.096281 | 0.0 | 2.36 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.01 Modify | 0.0013554 | 0.0013554 | 0.0013554 | 0.0 | 0.03 Other | | 0.3558 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 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 : 585781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585781 -22.956615 -22.956615 -61.661126 8.0306417 -3.0993928 -189.91463 -22.956615 0 585800 -22.957723 -22.957723 -4.1006075 -3.3944359 -7.4060158 -1.5013707 -22.957723 0 585900 -22.957932 -22.957932 3.0113232 -1.7475422 4.7501385 6.0313731 -22.957932 0 586000 -22.957933 -22.957933 -0.064100443 -0.091823572 -0.19223408 0.091756323 -22.957933 0 586100 -22.957933 -22.957933 -0.0027941435 -0.0075042729 0.0015136312 -0.0023917887 -22.957933 0 586142 -22.957933 -22.957933 0.00013985646 0.00015726597 0.00013386833 0.00012843507 -22.957933 0 Loop time of 1.59358 on 1 procs for 361 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9566148191 -22.9579331842 -22.9579331842 Force two-norm initial, final = 0.204997 7.89013e-07 Force max component initial, final = 0.197074 2.12748e-07 Final line search alpha, max atom move = 0.5 1.06374e-07 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1292 | 1.1292 | 1.1292 | 0.0 | 70.86 Neigh | 0.14581 | 0.14581 | 0.14581 | 0.0 | 9.15 Comm | 0.11065 | 0.11065 | 0.11065 | 0.0 | 6.94 Output | 0.024584 | 0.024584 | 0.024584 | 0.0 | 1.54 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.03 Other | | 0.1829 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 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 : 586142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586142 -22.971378 -22.971378 -68.046166 5.8091489 -2.6742997 -207.27335 -22.971378 0 586200 -22.972933 -22.972933 1.1048619 -1.5201579 -0.043242355 4.877986 -22.972933 0 586300 -22.972986 -22.972986 0.062888287 0.035452008 0.099924361 0.05328849 -22.972986 0 586400 -22.972986 -22.972986 0.015508721 0.04992904 0.13558227 -0.13898515 -22.972986 0 586500 -22.972986 -22.972986 0.0003587724 0.042380049 -0.0123489 -0.028954831 -22.972986 0 586600 -22.972986 -22.972986 -0.045905468 -0.15885253 -0.045466553 0.066602682 -22.972986 0 586700 -22.972986 -22.972986 0.012363532 0.015830278 0.032731537 -0.01147122 -22.972986 0 586800 -22.972986 -22.972986 0.02327314 0.036764515 0.0404183 -0.0073633937 -22.972986 0 586900 -22.972986 -22.972986 0.0020054273 0.00015199441 0.004177865 0.0016864226 -22.972986 0 587000 -22.972986 -22.972986 0.002575556 0.0020852651 0.0038040701 0.001837333 -22.972986 0 587100 -22.972986 -22.972986 0.00027198955 0.0026026457 -0.00010082065 -0.0016858564 -22.972986 0 587200 -22.972986 -22.972986 -7.6358013e-05 -6.9143501e-05 6.603392e-05 -0.00022596446 -22.972986 0 587300 -22.972986 -22.972986 -1.421378e-06 -3.6345078e-06 -3.0961545e-06 2.4665284e-06 -22.972986 0 587400 -22.972986 -22.972986 -4.7331651e-08 -6.6211984e-09 -5.254782e-08 -8.2825935e-08 -22.972986 0 587500 -22.972986 -22.972986 -3.206032e-10 4.0509864e-09 -8.0891362e-10 -4.2038824e-09 -22.972986 0 587508 -22.972986 -22.972986 -1.721231e-09 -1.3050954e-09 -3.394943e-10 -3.5191034e-09 -22.972986 0 Loop time of 4.53516 on 1 procs for 1366 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 = -22.9713778501 -22.9729863952 -22.9729863952 Force two-norm initial, final = 0.223737 3.94043e-12 Force max component initial, final = 0.214978 3.65004e-12 Final line search alpha, max atom move = 1 3.65004e-12 Iterations, force evaluations = 1366 2729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8023 | 3.8023 | 3.8023 | 0.0 | 83.84 Neigh | 0.066338 | 0.066338 | 0.066338 | 0.0 | 1.46 Comm | 0.14915 | 0.14915 | 0.14915 | 0.0 | 3.29 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.01 Modify | 0.0018046 | 0.0018046 | 0.0018046 | 0.0 | 0.04 Other | | 0.5151 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 587508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587508 -22.987515 -22.987515 -72.583299 1.8221749 -1.6902741 -217.8818 -22.987515 0 587600 -22.98931 -22.98931 -1.0997404 -2.0181916 -3.8097427 2.5287132 -22.98931 0 587700 -22.989324 -22.989324 0.25820755 0.97614478 -0.81319338 0.61167124 -22.989324 0 587800 -22.989324 -22.989324 0.48371184 0.2989557 0.86108552 0.29109431 -22.989324 0 587900 -22.989324 -22.989324 0.097249542 0.016204095 0.23210524 0.04343929 -22.989324 0 588000 -22.989324 -22.989324 0.00090713588 0.00078828533 0.00020432959 0.0017287927 -22.989324 0 588100 -22.989324 -22.989324 3.6785047e-05 5.4810994e-05 3.7196357e-06 5.1824512e-05 -22.989324 0 588200 -22.989324 -22.989324 3.6565803e-06 1.9478485e-06 8.0514037e-06 9.7048878e-07 -22.989324 0 588300 -22.989324 -22.989324 4.9304096e-08 -7.1542696e-08 8.9943969e-08 1.2951102e-07 -22.989324 0 588400 -22.989324 -22.989324 2.0672351e-07 4.463227e-08 3.7102732e-07 2.0451093e-07 -22.989324 0 588500 -22.989324 -22.989324 3.3235493e-08 3.9745573e-08 4.1480676e-08 1.848023e-08 -22.989324 0 588600 -22.989324 -22.989324 5.5554594e-09 1.3442256e-08 -1.2023581e-08 1.5247703e-08 -22.989324 0 588656 -22.989324 -22.989324 5.0134619e-10 -3.2114069e-10 1.0497859e-09 7.7539336e-10 -22.989324 0 Loop time of 3.72044 on 1 procs for 1148 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9875145553 -22.9893244436 -22.9893244436 Force two-norm initial, final = 0.235233 1.78938e-12 Force max component initial, final = 0.225857 1.08767e-12 Final line search alpha, max atom move = 1 1.08767e-12 Iterations, force evaluations = 1148 2295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8973 | 2.8973 | 2.8973 | 0.0 | 77.88 Neigh | 0.12544 | 0.12544 | 0.12544 | 0.0 | 3.37 Comm | 0.17783 | 0.17783 | 0.17783 | 0.0 | 4.78 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.01 Modify | 0.0012496 | 0.0012496 | 0.0012496 | 0.0 | 0.03 Other | | 0.5183 | | | 13.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 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 : 588656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588656 -23.004223 -23.004223 -73.33506 -4.9823807 2.0567286 -217.07953 -23.004223 0 588700 -23.00596 -23.00596 -2.2077321 -11.235949 14.717654 -10.104902 -23.00596 0 588800 -23.006048 -23.006048 -4.4802134 -0.60223727 -5.9103077 -6.9280952 -23.006048 0 588900 -23.006052 -23.006052 -1.3725265 -0.61700074 -1.2117383 -2.2888405 -23.006052 0 589000 -23.006053 -23.006053 0.0046944985 -0.23810692 0.21670108 0.03548934 -23.006053 0 589100 -23.006053 -23.006053 0.03070887 0.013846154 0.043111181 0.035169274 -23.006053 0 589200 -23.006053 -23.006053 0.044409423 0.053013979 0.0080807667 0.072133524 -23.006053 0 589274 -23.006053 -23.006053 0.012409436 0.005905697 0.024327747 0.0069948647 -23.006053 0 Loop time of 2.01721 on 1 procs for 618 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0042230245 -23.0060531871 -23.0060531871 Force two-norm initial, final = 0.234579 2.85143e-05 Force max component initial, final = 0.2249 2.51914e-05 Final line search alpha, max atom move = 1 2.51914e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7408 | 1.7408 | 1.7408 | 0.0 | 86.30 Neigh | 0.072199 | 0.072199 | 0.072199 | 0.0 | 3.58 Comm | 0.079673 | 0.079673 | 0.079673 | 0.0 | 3.95 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.04 Other | | 0.1237 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 589274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589274 -23.020133 -23.020133 -68.698552 -13.468173 6.677315 -199.3048 -23.020133 0 589300 -23.021508 -23.021508 -20.011392 -1.4227254 -21.380951 -37.2305 -23.021508 0 589400 -23.021691 -23.021691 1.4898233 -2.4623728 -0.19507191 7.1269147 -23.021691 0 589500 -23.021695 -23.021695 -0.59290894 -1.3526932 0.2171965 -0.64323009 -23.021695 0 589600 -23.021696 -23.021696 0.5335973 0.050102603 0.88222883 0.66846047 -23.021696 0 589700 -23.021696 -23.021696 -0.01513113 -0.029517484 -0.035580482 0.019704576 -23.021696 0 589800 -23.021696 -23.021696 -0.00021000889 -0.00026900589 -0.00051312801 0.00015210724 -23.021696 0 589900 -23.021696 -23.021696 -1.9579514e-05 -3.122824e-05 -9.7997745e-06 -1.7710529e-05 -23.021696 0 589980 -23.021696 -23.021696 -1.3845039e-09 2.8008743e-08 -2.2938796e-08 -9.223459e-09 -23.021696 0 Loop time of 2.51946 on 1 procs for 706 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.020133388 -23.0216959411 -23.0216959411 Force two-norm initial, final = 0.216034 2.97358e-10 Force max component initial, final = 0.206372 6.11366e-11 Final line search alpha, max atom move = 0.5 3.05683e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0999 | 2.0999 | 2.0999 | 0.0 | 83.35 Neigh | 0.10543 | 0.10543 | 0.10543 | 0.0 | 4.18 Comm | 0.10589 | 0.10589 | 0.10589 | 0.0 | 4.20 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.03 Other | | 0.2073 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 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 : 589980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589980 -23.033239 -23.033239 -56.058227 -23.231383 13.916638 -158.85994 -23.033239 0 590000 -23.03411 -23.03411 -8.130659 5.0772915 0.71881276 -30.188081 -23.03411 0 590100 -23.03422 -23.03422 2.2718123 1.6046758 1.081399 4.1293621 -23.03422 0 590200 -23.034223 -23.034223 -0.1025262 -0.20261732 -0.11658676 0.011625489 -23.034223 0 590300 -23.034223 -23.034223 -0.053785882 -0.076696008 -0.083974466 -0.00068717335 -23.034223 0 590400 -23.034223 -23.034223 0.00048464368 0.0014500919 -0.00025846757 0.00026230675 -23.034223 0 590480 -23.034223 -23.034223 -1.7597704e-05 -0.00010215717 5.4078514e-05 -4.7144539e-06 -23.034223 0 Loop time of 1.60422 on 1 procs for 500 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0332385511 -23.0342227093 -23.0342227093 Force two-norm initial, final = 0.174145 3.92865e-07 Force max component initial, final = 0.164412 1.05684e-07 Final line search alpha, max atom move = 0.5 5.2842e-08 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2602 | 1.2602 | 1.2602 | 0.0 | 78.55 Neigh | 0.080021 | 0.080021 | 0.080021 | 0.0 | 4.99 Comm | 0.093134 | 0.093134 | 0.093134 | 0.0 | 5.81 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.04 Other | | 0.1702 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 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 : 590480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590480 -23.041263 -23.041263 -33.782701 -31.31379 24.147182 -94.181496 -23.041263 0 590500 -23.041556 -23.041556 1.4542096 -0.96102534 5.8896233 -0.56596908 -23.041556 0 590600 -23.041603 -23.041603 -1.4069972 -1.3242083 -1.1123102 -1.7844732 -23.041603 0 590700 -23.041604 -23.041604 -0.033759501 -0.019368699 -0.039260742 -0.042649061 -23.041604 0 590800 -23.041604 -23.041604 -0.0047445704 -0.0069553702 -0.0036242601 -0.003654081 -23.041604 0 590900 -23.041604 -23.041604 0.00096150379 0.0014819838 0.0015358882 -0.00013336061 -23.041604 0 591000 -23.041604 -23.041604 -0.00017440164 -5.7215394e-06 1.687391e-05 -0.00053435729 -23.041604 0 591100 -23.041604 -23.041604 -0.00023788382 -0.00037832815 -0.00040418041 6.8857101e-05 -23.041604 0 591186 -23.041604 -23.041604 -1.4765523e-07 1.3684004e-05 -1.3230677e-05 -8.9629279e-07 -23.041604 0 Loop time of 2.45113 on 1 procs for 706 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0412628679 -23.0416040847 -23.0416040847 Force two-norm initial, final = 0.109884 4.92997e-08 Force max component initial, final = 0.0974369 1.41547e-08 Final line search alpha, max atom move = 0.5 7.07737e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0357 | 2.0357 | 2.0357 | 0.0 | 83.05 Neigh | 0.055343 | 0.055343 | 0.055343 | 0.0 | 2.26 Comm | 0.097583 | 0.097583 | 0.097583 | 0.0 | 3.98 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.03 Other | | 0.2615 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59866 ave 59866 max 59866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59866 Ave neighs/atom = 516.086 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 : 591186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591186 -23.042867 -23.042867 -6.0963656 -38.037282 34.462648 -14.714463 -23.042867 0 591200 -23.04288 -23.04288 0.43457485 -0.55371307 1.8852334 -0.02779577 -23.04288 0 591300 -23.042881 -23.042881 0.24706092 -0.27969201 0.35742913 0.66344564 -23.042881 0 591400 -23.042881 -23.042881 0.10681762 0.24691339 0.099617405 -0.026077941 -23.042881 0 591500 -23.042881 -23.042881 0.031524951 -0.05447619 0.020983575 0.12806747 -23.042881 0 591600 -23.042881 -23.042881 -0.0044201312 0.00851124 0.003188218 -0.024959852 -23.042881 0 591676 -23.042881 -23.042881 -0.00597296 0.0054421721 -0.011406809 -0.011954243 -23.042881 0 Loop time of 1.85483 on 1 procs for 490 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0428673884 -23.0428814985 -23.0428814985 Force two-norm initial, final = 0.055451 1.84781e-05 Force max component initial, final = 0.0393435 1.23648e-05 Final line search alpha, max atom move = 1 1.23648e-05 Iterations, force evaluations = 490 979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6117 | 1.6117 | 1.6117 | 0.0 | 86.89 Neigh | 0.002866 | 0.002866 | 0.002866 | 0.0 | 0.15 Comm | 0.13216 | 0.13216 | 0.13216 | 0.0 | 7.13 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.03 Other | | 0.1073 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59834 ave 59834 max 59834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59834 Ave neighs/atom = 515.81 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 : 591676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591676 -23.038547 -23.038547 19.044381 -41.915055 40.522508 58.525689 -23.038547 0 591700 -23.03866 -23.03866 -5.4261737 -2.5909176 -11.54908 -2.1385232 -23.03866 0 591800 -23.038677 -23.038677 -0.36177958 -0.42849242 0.07481176 -0.73165807 -23.038677 0 591900 -23.038677 -23.038677 0.065488532 -0.0065098257 0.08909245 0.11388297 -23.038677 0 592000 -23.038677 -23.038677 -0.018610343 -0.020439 -0.00066273881 -0.034729289 -23.038677 0 592058 -23.038677 -23.038677 6.728429e-06 0.00023295189 -5.0609417e-05 -0.00016215718 -23.038677 0 Loop time of 1.32042 on 1 procs for 382 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0385469043 -23.0386769126 -23.0386769126 Force two-norm initial, final = 0.0875389 7.51558e-07 Force max component initial, final = 0.0605333 2.4102e-07 Final line search alpha, max atom move = 0.5 1.2051e-07 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0576 | 1.0576 | 1.0576 | 0.0 | 80.09 Neigh | 0.027532 | 0.027532 | 0.027532 | 0.0 | 2.09 Comm | 0.039988 | 0.039988 | 0.039988 | 0.0 | 3.03 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.03 Other | | 0.1947 | | | 14.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 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 : 592058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592058 -23.030339 -23.030339 38.674869 -39.055773 43.373805 111.70658 -23.030339 0 592100 -23.03075 -23.03075 4.9940122 7.687854 1.69248 5.6017025 -23.03075 0 592200 -23.030773 -23.030773 0.32995289 0.79784675 0.13109988 0.060912036 -23.030773 0 592300 -23.030774 -23.030774 0.059260311 -0.15291363 -0.11956596 0.45026052 -23.030774 0 592400 -23.030774 -23.030774 0.0025255659 -0.0014796796 -0.011088055 0.020144432 -23.030774 0 592500 -23.030774 -23.030774 -0.058236518 -0.03507814 -0.032503255 -0.10712816 -23.030774 0 592600 -23.030774 -23.030774 0.0033327745 -0.001052047 0.0037910104 0.0072593602 -23.030774 0 592700 -23.030774 -23.030774 -0.00021908239 0.0019261045 -0.0025948057 1.145408e-05 -23.030774 0 592800 -23.030774 -23.030774 -0.0031460134 -0.0088772759 0.0033081325 -0.0038688968 -23.030774 0 592900 -23.030774 -23.030774 -0.001625911 -0.00054654534 -0.0027995799 -0.0015316078 -23.030774 0 593000 -23.030774 -23.030774 -0.00023681642 -0.00060750801 0.0002177388 -0.00032068004 -23.030774 0 593100 -23.030774 -23.030774 -4.15426e-05 4.5327453e-06 -9.229743e-05 -3.6863114e-05 -23.030774 0 593115 -23.030774 -23.030774 5.1524192e-09 -3.276479e-07 -5.0439604e-07 8.475012e-07 -23.030774 0 Loop time of 3.71943 on 1 procs for 1057 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0303393184 -23.0307735911 -23.0307735911 Force two-norm initial, final = 0.13532 5.95802e-09 Force max component initial, final = 0.115551 1.12363e-09 Final line search alpha, max atom move = 0.5 5.61817e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1491 | 3.1491 | 3.1491 | 0.0 | 84.67 Neigh | 0.030871 | 0.030871 | 0.030871 | 0.0 | 0.83 Comm | 0.15729 | 0.15729 | 0.15729 | 0.0 | 4.23 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.01 Modify | 0.0012817 | 0.0012817 | 0.0012817 | 0.0 | 0.03 Other | | 0.3806 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 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 : 593115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593115 -23.020527 -23.020527 49.558436 -35.157231 41.83281 141.99973 -23.020527 0 593200 -23.021172 -23.021172 -0.36848258 -0.0061638444 0.069700167 -1.1689841 -23.021172 0 593300 -23.021177 -23.021177 -0.35669175 -0.51144642 -0.15530507 -0.40332375 -23.021177 0 593400 -23.021177 -23.021177 -0.24826851 -0.33279477 -0.15150761 -0.26050316 -23.021177 0 593500 -23.021177 -23.021177 0.0052949771 0.012790705 0.005636718 -0.0025424918 -23.021177 0 593600 -23.021177 -23.021177 6.3914546e-05 1.8628427e-05 5.2352497e-05 0.00012076271 -23.021177 0 593700 -23.021177 -23.021177 1.6504401e-07 -2.7974186e-06 5.8900624e-06 -2.5975117e-06 -23.021177 0 593800 -23.021177 -23.021177 3.6717766e-09 -2.0240331e-08 5.7760804e-08 -2.6505143e-08 -23.021177 0 593827 -23.021177 -23.021177 3.5879183e-10 1.4959471e-09 -3.7084849e-10 -4.8723139e-11 -23.021177 0 Loop time of 2.6853 on 1 procs for 712 steps with 116 atoms 44.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0205270728 -23.0211769022 -23.0211769022 Force two-norm initial, final = 0.163639 1.48278e-11 Force max component initial, final = 0.14692 3.8453e-12 Final line search alpha, max atom move = 0.5 1.92265e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2014 | 2.2014 | 2.2014 | 0.0 | 81.98 Neigh | 0.059551 | 0.059551 | 0.059551 | 0.0 | 2.22 Comm | 0.11643 | 0.11643 | 0.11643 | 0.0 | 4.34 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.03 Other | | 0.3069 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 19 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 : 593827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593827 -23.010756 -23.010756 50.244345 -30.727744 37.024734 144.43605 -23.010756 0 593900 -23.01141 -23.01141 -1.0527991 2.7011924 -3.9960402 -1.8635495 -23.01141 0 594000 -23.01143 -23.01143 -0.13981234 -0.25541639 -0.16830013 0.0042794904 -23.01143 0 594100 -23.011431 -23.011431 -0.053175228 0.11010711 -0.15356978 -0.11606301 -23.011431 0 594200 -23.011431 -23.011431 -0.0069514476 -0.014136576 0.0037995074 -0.010517274 -23.011431 0 594260 -23.011431 -23.011431 2.4841303e-07 6.0834289e-06 -6.566658e-06 1.2284682e-06 -23.011431 0 Loop time of 1.54589 on 1 procs for 433 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0107557604 -23.011430559 -23.011430559 Force two-norm initial, final = 0.164 2.10051e-08 Force max component initial, final = 0.149484 6.79777e-09 Final line search alpha, max atom move = 0.5 3.39888e-09 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2555 | 1.2555 | 1.2555 | 0.0 | 81.22 Neigh | 0.050184 | 0.050184 | 0.050184 | 0.0 | 3.25 Comm | 0.050811 | 0.050811 | 0.050811 | 0.0 | 3.29 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.04 Other | | 0.1887 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59773 ave 59773 max 59773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59773 Ave neighs/atom = 515.284 Neighbor list builds = 27 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 : 594260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594260 -23.001989 -23.001989 45.694061 -25.902933 31.066095 131.91902 -23.001989 0 594300 -23.002515 -23.002515 1.0361624 0.21351814 1.7572413 1.1377278 -23.002515 0 594400 -23.002547 -23.002547 -0.059326026 -0.042193099 -0.38735257 0.25156759 -23.002547 0 594500 -23.002547 -23.002547 0.016121693 0.36580481 -0.49539975 0.17796002 -23.002547 0 594600 -23.002547 -23.002547 -0.0018376628 -0.0060255811 -0.16279736 0.16330996 -23.002547 0 594700 -23.002547 -23.002547 -0.0010276249 0.029297726 -0.028648382 -0.0037322182 -23.002547 0 594800 -23.002547 -23.002547 2.4160416e-05 -0.00011825367 4.389956e-05 0.00014683535 -23.002547 0 594900 -23.002547 -23.002547 -5.7178368e-07 -3.8677476e-07 -3.939144e-07 -9.3466189e-07 -23.002547 0 595000 -23.002547 -23.002547 1.2556246e-09 1.7296582e-09 1.20541e-09 8.318056e-10 -23.002547 0 595077 -23.002547 -23.002547 -4.9219089e-10 -6.9836036e-10 3.0888473e-10 -1.087097e-09 -23.002547 0 Loop time of 2.94483 on 1 procs for 817 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0019887366 -23.0025471568 -23.0025471568 Force two-norm initial, final = 0.148734 1.50531e-12 Force max component initial, final = 0.136572 1.12539e-12 Final line search alpha, max atom move = 1 1.12539e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4952 | 2.4952 | 2.4952 | 0.0 | 84.73 Neigh | 0.09814 | 0.09814 | 0.09814 | 0.0 | 3.33 Comm | 0.049822 | 0.049822 | 0.049822 | 0.0 | 1.69 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.03 Other | | 0.3004 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59773 ave 59773 max 59773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59773 Ave neighs/atom = 515.284 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 : 595077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595077 -22.994696 -22.994696 39.032572 -19.86159 25.090488 111.86882 -22.994696 0 595100 -22.995055 -22.995055 -3.1541141 1.2193248 -4.3988516 -6.2828155 -22.995055 0 595200 -22.99509 -22.99509 1.254924 2.2861755 0.50612153 0.97247496 -22.99509 0 595300 -22.995092 -22.995092 -0.63785533 -0.12637221 -0.84200899 -0.94518478 -22.995092 0 595400 -22.995093 -22.995093 0.051404114 0.40709693 0.19997363 -0.45285822 -22.995093 0 595500 -22.995094 -22.995094 -0.011140317 -0.02864253 -0.047735728 0.042957306 -22.995094 0 595600 -22.995094 -22.995094 -0.00018050031 2.5973741e-05 -7.518823e-05 -0.00049228643 -22.995094 0 595700 -22.995094 -22.995094 -5.7170963e-06 -2.5171083e-06 -8.6113014e-06 -6.0228793e-06 -22.995094 0 595800 -22.995094 -22.995094 6.1167694e-06 7.2682742e-06 8.664254e-06 2.4177799e-06 -22.995094 0 595900 -22.995094 -22.995094 3.908456e-07 3.3791024e-07 4.5610434e-07 3.7852221e-07 -22.995094 0 596000 -22.995094 -22.995094 2.7595603e-09 2.5681428e-09 3.4357668e-09 2.2747713e-09 -22.995094 0 596016 -22.995094 -22.995094 -2.7474616e-10 -1.0510082e-09 -7.4079872e-10 9.6756846e-10 -22.995094 0 Loop time of 3.21593 on 1 procs for 939 steps with 116 atoms 44.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.994696443 -22.9950942423 -22.9950942423 Force two-norm initial, final = 0.125371 2.42761e-12 Force max component initial, final = 0.115847 1.08872e-12 Final line search alpha, max atom move = 1 1.08872e-12 Iterations, force evaluations = 939 1877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6228 | 2.6228 | 2.6228 | 0.0 | 81.56 Neigh | 0.065096 | 0.065096 | 0.065096 | 0.0 | 2.02 Comm | 0.080651 | 0.080651 | 0.080651 | 0.0 | 2.51 Output | 0.015953 | 0.015953 | 0.015953 | 0.0 | 0.50 Modify | 0.0011435 | 0.0011435 | 0.0011435 | 0.0 | 0.04 Other | | 0.4303 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59781 ave 59781 max 59781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59781 Ave neighs/atom = 515.353 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 : 596016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596016 -22.989148 -22.989148 30.107041 -14.776809 18.788852 86.30908 -22.989148 0 596100 -22.989382 -22.989382 0.75257141 0.27804298 1.5292022 0.450469 -22.989382 0 596200 -22.989384 -22.989384 0.074330296 0.060137711 0.044885743 0.11796743 -22.989384 0 596300 -22.989384 -22.989384 0.00031575742 -6.0371155e-05 -0.0006639442 0.0016715876 -22.989384 0 596400 -22.989384 -22.989384 0.0002328228 0.00026899606 0.00055427305 -0.00012480072 -22.989384 0 596500 -22.989384 -22.989384 1.6831962e-07 8.6044494e-07 5.5927031e-06 -5.9481892e-06 -22.989384 0 596539 -22.989384 -22.989384 -1.1123196e-05 -1.0547224e-05 -1.1090372e-05 -1.1731992e-05 -22.989384 0 Loop time of 1.76432 on 1 procs for 523 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.98914824 -22.989384396 -22.989384396 Force two-norm initial, final = 0.0964446 2.00047e-08 Force max component initial, final = 0.0894004 1.2152e-08 Final line search alpha, max atom move = 1 1.2152e-08 Iterations, force evaluations = 523 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4876 | 1.4876 | 1.4876 | 0.0 | 84.32 Neigh | 0.042949 | 0.042949 | 0.042949 | 0.0 | 2.43 Comm | 0.070776 | 0.070776 | 0.070776 | 0.0 | 4.01 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.03 Other | | 0.1622 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 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 : 596539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596539 -22.985454 -22.985454 19.530749 -10.731131 12.219796 57.103584 -22.985454 0 596600 -22.985556 -22.985556 0.057583573 3.6598697 -4.1855483 0.69842935 -22.985556 0 596700 -22.98556 -22.98556 0.068155164 0.061131243 0.078843675 0.064490575 -22.98556 0 596800 -22.98556 -22.98556 0.023329324 -0.0058322309 0.06207847 0.013741734 -22.98556 0 596894 -22.98556 -22.98556 -1.1082121e-06 -4.1301868e-05 2.3249025e-05 1.4728207e-05 -22.98556 0 Loop time of 1.09432 on 1 procs for 355 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9854540012 -22.9855597699 -22.9855597699 Force two-norm initial, final = 0.0639579 9.93667e-07 Force max component initial, final = 0.0591604 2.30534e-07 Final line search alpha, max atom move = 0.5 1.15267e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90728 | 0.90728 | 0.90728 | 0.0 | 82.91 Neigh | 0.035542 | 0.035542 | 0.035542 | 0.0 | 3.25 Comm | 0.033404 | 0.033404 | 0.033404 | 0.0 | 3.05 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.01 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.04 Other | | 0.1176 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 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 : 596894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596894 -22.983661 -22.983661 9.8122145 -4.5341092 5.7956126 28.17514 -22.983661 0 596900 -22.983678 -22.983678 -1.3833214 -2.6078134 4.0675742 -5.6097251 -22.983678 0 597000 -22.983686 -22.983686 -0.66145374 -1.1206755 -0.76190436 -0.10178139 -22.983686 0 597100 -22.983687 -22.983687 -0.21453944 -0.27871644 -0.34942645 -0.015475438 -22.983687 0 597200 -22.983687 -22.983687 -0.059726051 -0.077977615 -0.10280366 0.0016031224 -22.983687 0 597300 -22.983687 -22.983687 -0.0020217525 -0.0018418301 -0.001758235 -0.0024651923 -22.983687 0 597400 -22.983687 -22.983687 -2.0727427e-06 2.080733e-05 -4.3810534e-06 -2.2644505e-05 -22.983687 0 597500 -22.983687 -22.983687 -2.7333173e-07 -1.7285775e-07 -3.7462696e-07 -2.7251049e-07 -22.983687 0 597600 -22.983687 -22.983687 5.2477002e-10 4.2898367e-11 -3.7540582e-10 1.9068175e-09 -22.983687 0 597645 -22.983687 -22.983687 1.2229347e-10 2.3205804e-10 1.1278999e-09 -9.9307751e-10 -22.983687 0 Loop time of 2.48572 on 1 procs for 751 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.98366082 -22.9836867834 -22.9836867834 Force two-norm initial, final = 0.0313688 1.65006e-12 Force max component initial, final = 0.0291937 1.16875e-12 Final line search alpha, max atom move = 1 1.16875e-12 Iterations, force evaluations = 751 1501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1609 | 2.1609 | 2.1609 | 0.0 | 86.93 Neigh | 0.025886 | 0.025886 | 0.025886 | 0.0 | 1.04 Comm | 0.069898 | 0.069898 | 0.069898 | 0.0 | 2.81 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.04 Other | | 0.2279 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 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 : 597645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597645 -22.983771 -22.983771 -0.34686923 0.16863538 -0.1850993 -1.0241438 -22.983771 0 597700 -22.983771 -22.983771 0.022879279 -0.027602717 0.043304034 0.052936521 -22.983771 0 597800 -22.983771 -22.983771 0.00019871423 0.00025945213 8.6824579e-06 0.00032800811 -22.983771 0 597900 -22.983771 -22.983771 1.330898e-07 5.8144825e-08 2.2696744e-07 1.1415714e-07 -22.983771 0 598000 -22.983771 -22.983771 6.129637e-09 5.4742814e-09 6.3859881e-09 6.5286416e-09 -22.983771 0 598003 -22.983771 -22.983771 -1.7968532e-08 -1.6821595e-08 -1.6971071e-08 -2.011293e-08 -22.983771 0 Loop time of 1.07153 on 1 procs for 358 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 = -22.9837713368 -22.9837713673 -22.9837713673 Force two-norm initial, final = 0.0011278 3.53776e-11 Force max component initial, final = 0.00106124 2.08414e-11 Final line search alpha, max atom move = 1 2.08414e-11 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93157 | 0.93157 | 0.93157 | 0.0 | 86.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031811 | 0.031811 | 0.031811 | 0.0 | 2.97 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.04 Other | | 0.1076 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598003 -22.985791 -22.985791 -10.445462 4.8745227 -6.1690562 -30.041853 -22.985791 0 598100 -22.98582 -22.98582 0.41628986 0.31841691 0.76151392 0.16893876 -22.98582 0 598200 -22.98582 -22.98582 0.12117342 0.7214178 -0.38563483 0.027737291 -22.98582 0 598300 -22.985821 -22.985821 -0.017477826 -0.1221367 0.15695551 -0.087252297 -22.985821 0 598400 -22.985821 -22.985821 0.0028663034 -0.0036100743 0.010485938 0.0017230462 -22.985821 0 598500 -22.985821 -22.985821 0.00025560406 0.00037298896 7.4109158e-05 0.00031971405 -22.985821 0 598600 -22.985821 -22.985821 8.0907484e-07 4.3445343e-07 1.2445774e-06 7.4819365e-07 -22.985821 0 598700 -22.985821 -22.985821 6.98205e-09 2.5898648e-08 1.2120853e-08 -1.7073351e-08 -22.985821 0 598796 -22.985821 -22.985821 -7.4925201e-10 1.9735676e-10 1.6130698e-10 -2.6064198e-09 -22.985821 0 Loop time of 2.36485 on 1 procs for 793 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 = -22.9857911474 -22.9858205843 -22.9858205843 Force two-norm initial, final = 0.0333888 2.93442e-12 Force max component initial, final = 0.0311299 2.70083e-12 Final line search alpha, max atom move = 1 2.70083e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0342 | 2.0342 | 2.0342 | 0.0 | 86.02 Neigh | 0.022772 | 0.022772 | 0.022772 | 0.0 | 0.96 Comm | 0.048262 | 0.048262 | 0.048262 | 0.0 | 2.04 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.04 Other | | 0.2586 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 598796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598796 -22.989711 -22.989711 -18.345152 10.776468 -10.514231 -55.297693 -22.989711 0 598800 -22.989772 -22.989772 6.9392409 14.682774 45.659837 -39.524888 -22.989772 0 598900 -22.989816 -22.989816 -0.61134319 1.8374958 -2.0304919 -1.6410334 -22.989816 0 599000 -22.989818 -22.989818 -0.17731589 0.055471029 -0.77241838 0.18499969 -22.989818 0 599100 -22.989818 -22.989818 0.013077827 -0.200477 -0.039267374 0.27897786 -22.989818 0 599200 -22.989818 -22.989818 -0.0090356429 0.012217205 -0.054634604 0.015310469 -22.989818 0 599300 -22.989818 -22.989818 -0.0034249574 -0.0053242338 -0.0014925514 -0.0034580869 -22.989818 0 599367 -22.989818 -22.989818 9.7519538e-05 -0.0001088827 -0.00064793378 0.0010493751 -22.989818 0 Loop time of 1.96241 on 1 procs for 571 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9897108397 -22.9898184212 -22.9898184212 Force two-norm initial, final = 0.0617934 1.28725e-06 Force max component initial, final = 0.0572964 1.08732e-06 Final line search alpha, max atom move = 1 1.08732e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6899 | 1.6899 | 1.6899 | 0.0 | 86.11 Neigh | 0.014981 | 0.014981 | 0.014981 | 0.0 | 0.76 Comm | 0.060854 | 0.060854 | 0.060854 | 0.0 | 3.10 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.03 Other | | 0.1959 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 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 : 599367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599367 -22.995467 -22.995467 -28.097116 14.264455 -17.259122 -81.296682 -22.995467 0 599400 -22.995684 -22.995684 -2.3718751 -3.207814 3.4999929 -7.4078041 -22.995684 0 599500 -22.995699 -22.995699 -0.41950562 -0.77643377 -0.58136233 0.099279251 -22.995699 0 599600 -22.995699 -22.995699 -0.075450291 -0.17109214 -0.033043023 -0.022215712 -22.995699 0 599700 -22.995699 -22.995699 0.14199128 0.10077443 0.16916479 0.15603463 -22.995699 0 599800 -22.995699 -22.995699 0.00043631857 -0.0020960416 0.0046783247 -0.0012733274 -22.995699 0 599900 -22.995699 -22.995699 4.8643171e-05 3.4898558e-05 6.2702229e-05 4.8328726e-05 -22.995699 0 600000 -22.995699 -22.995699 3.2488897e-06 5.5007049e-06 1.0482728e-07 4.141137e-06 -22.995699 0 600021 -22.995699 -22.995699 -7.7085862e-08 1.4608788e-07 -1.6075114e-07 -2.1659432e-07 -22.995699 0 Loop time of 2.29474 on 1 procs for 654 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9954666047 -22.9956990821 -22.9956990821 Force two-norm initial, final = 0.0908278 5.3376e-10 Force max component initial, final = 0.0842242 2.24398e-10 Final line search alpha, max atom move = 0.5 1.12199e-10 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8219 | 1.8219 | 1.8219 | 0.0 | 79.39 Neigh | 0.027096 | 0.027096 | 0.027096 | 0.0 | 1.18 Comm | 0.15003 | 0.15003 | 0.15003 | 0.0 | 6.54 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.04 Other | | 0.2947 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 600021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600021 -23.002913 -23.002913 -36.239259 18.778235 -23.619305 -103.87671 -23.002913 0 600100 -23.003291 -23.003291 0.577694 1.1634725 1.7334449 -1.1638354 -23.003291 0 600200 -23.003295 -23.003295 -0.64939034 -0.29723436 -1.6978577 0.046921024 -23.003295 0 600300 -23.003297 -23.003297 -0.032512264 0.084882629 -0.10076719 -0.081652228 -23.003297 0 600400 -23.003297 -23.003297 -0.017515775 0.042214268 0.067140782 -0.16190238 -23.003297 0 600500 -23.003297 -23.003297 -8.4858015e-05 -0.00073086776 -0.00018476214 0.00066105585 -23.003297 0 600600 -23.003297 -23.003297 -2.9693925e-07 -3.0432291e-06 3.7843138e-06 -1.6319025e-06 -23.003297 0 600700 -23.003297 -23.003297 -1.3575994e-08 -8.6841606e-09 -1.658765e-08 -1.545617e-08 -23.003297 0 600800 -23.003297 -23.003297 1.5580474e-09 1.0771215e-09 2.9322945e-09 6.6472625e-10 -23.003297 0 600853 -23.003297 -23.003297 -5.5692824e-10 -1.3409321e-09 -7.159662e-10 3.8611357e-10 -23.003297 0 Loop time of 3.08348 on 1 procs for 832 steps with 116 atoms 44.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0029125562 -23.0032968434 -23.0032968434 Force two-norm initial, final = 0.116452 2.05572e-12 Force max component initial, final = 0.107596 1.38851e-12 Final line search alpha, max atom move = 1 1.38851e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.574 | 2.574 | 2.574 | 0.0 | 83.48 Neigh | 0.04961 | 0.04961 | 0.04961 | 0.0 | 1.61 Comm | 0.0911 | 0.0911 | 0.0911 | 0.0 | 2.95 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.03 Other | | 0.3675 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 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 : 600853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600853 -23.01177 -23.01177 -41.952622 22.3735 -28.435457 -119.79591 -23.01177 0 600900 -23.012282 -23.012282 -1.0184484 -1.1744593 -0.43326456 -1.4476212 -23.012282 0 601000 -23.0123 -23.0123 0.011405009 0.074928813 -0.068312761 0.027598976 -23.0123 0 601100 -23.0123 -23.0123 0.02664161 0.11111737 -0.045237332 0.014044787 -23.0123 0 601200 -23.0123 -23.0123 0.015937403 0.024065201 -0.0035357267 0.027282736 -23.0123 0 601300 -23.0123 -23.0123 -0.0013790023 0.0014721788 -0.0018804929 -0.0037286927 -23.0123 0 601400 -23.0123 -23.0123 -0.00016419735 -0.00012600037 -0.00050205225 0.00013546058 -23.0123 0 601500 -23.0123 -23.0123 -5.0924579e-05 -4.3727967e-05 5.1791743e-06 -0.00011422494 -23.0123 0 601565 -23.0123 -23.0123 -8.2284283e-08 -5.6956387e-08 -1.5428489e-07 -3.5611567e-08 -23.0123 0 Loop time of 2.57766 on 1 procs for 712 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0117700162 -23.0123003461 -23.0123003461 Force two-norm initial, final = 0.134815 2.00475e-08 Force max component initial, final = 0.124054 4.04881e-09 Final line search alpha, max atom move = 0.5 2.02441e-09 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0877 | 2.0877 | 2.0877 | 0.0 | 80.99 Neigh | 0.10223 | 0.10223 | 0.10223 | 0.0 | 3.97 Comm | 0.16931 | 0.16931 | 0.16931 | 0.0 | 6.57 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.04 Other | | 0.2172 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 601565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601565 -23.021498 -23.021498 -44.658621 27.463239 -32.886706 -128.55239 -23.021498 0 601600 -23.02208 -23.02208 -0.71719344 3.8423938 7.1592499 -13.153224 -23.02208 0 601700 -23.022118 -23.022118 -0.53642833 -0.67078731 -2.8322118 1.8937141 -23.022118 0 601800 -23.022119 -23.022119 -0.46777311 -0.51216621 -0.51206566 -0.37908747 -23.022119 0 601900 -23.022119 -23.022119 -0.11986614 -0.19213076 -0.14560024 -0.021867433 -23.022119 0 602000 -23.022119 -23.022119 -0.0066626375 -0.013194659 0.0024455451 -0.0092387989 -23.022119 0 602100 -23.022119 -23.022119 -0.00018616712 -0.0005053119 -0.00030544257 0.0002522531 -23.022119 0 602200 -23.022119 -23.022119 -7.7167784e-06 1.358182e-05 -1.4045443e-05 -2.2686713e-05 -23.022119 0 602300 -23.022119 -23.022119 4.2790123e-09 -4.8263209e-08 4.5829476e-08 1.527077e-08 -23.022119 0 602400 -23.022119 -23.022119 -3.4528374e-10 -2.0099545e-10 -1.0794285e-09 2.4457276e-10 -23.022119 0 602438 -23.022119 -23.022119 -1.0914388e-09 4.0997569e-10 -1.3144808e-09 -2.3698113e-09 -23.022119 0 Loop time of 3.26091 on 1 procs for 873 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0214984078 -23.0221194338 -23.0221194338 Force two-norm initial, final = 0.145909 2.88284e-12 Force max component initial, final = 0.133084 2.45348e-12 Final line search alpha, max atom move = 1 2.45348e-12 Iterations, force evaluations = 873 1745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7552 | 2.7552 | 2.7552 | 0.0 | 84.49 Neigh | 0.13365 | 0.13365 | 0.13365 | 0.0 | 4.10 Comm | 0.081848 | 0.081848 | 0.081848 | 0.0 | 2.51 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.01 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.03 Other | | 0.2889 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 602438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602438 -23.03111 -23.03111 -42.233475 32.405623 -36.636874 -122.46917 -23.03111 0 602500 -23.031684 -23.031684 -0.90618276 0.29383493 -0.96168681 -2.0506964 -23.031684 0 602600 -23.031694 -23.031694 0.18858906 0.29710419 0.27160369 -0.0029407079 -23.031694 0 602700 -23.031694 -23.031694 0.20620134 -0.018347178 0.2665869 0.37036431 -23.031694 0 602800 -23.031694 -23.031694 -0.012492072 -0.029806605 -0.00020476757 -0.0074648447 -23.031694 0 602900 -23.031694 -23.031694 -0.011841675 -0.011670324 0.0064211523 -0.030275852 -23.031694 0 603000 -23.031694 -23.031694 -0.00011030856 -0.00015218906 -0.0038853778 0.0037066411 -23.031694 0 603100 -23.031694 -23.031694 0.0089378803 0.015034171 0.0088083713 0.0029710988 -23.031694 0 603200 -23.031694 -23.031694 0.0011801597 0.0025239585 0.0010284794 -1.1958873e-05 -23.031694 0 603300 -23.031694 -23.031694 7.0698221e-06 3.8548257e-06 1.0244294e-05 7.1103467e-06 -23.031694 0 603400 -23.031694 -23.031694 6.8262178e-08 1.0766093e-07 -3.9010903e-08 1.361365e-07 -23.031694 0 603499 -23.031694 -23.031694 -1.9498164e-10 -9.3609989e-11 -5.1579705e-11 -4.3975523e-10 -23.031694 0 Loop time of 3.78844 on 1 procs for 1061 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0311098589 -23.0316944806 -23.0316944806 Force two-norm initial, final = 0.141971 6.23652e-13 Force max component initial, final = 0.126747 4.55147e-13 Final line search alpha, max atom move = 1 4.55147e-13 Iterations, force evaluations = 1061 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2063 | 3.2063 | 3.2063 | 0.0 | 84.63 Neigh | 0.068079 | 0.068079 | 0.068079 | 0.0 | 1.80 Comm | 0.11756 | 0.11756 | 0.11756 | 0.0 | 3.10 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.01 Modify | 0.0013227 | 0.0013227 | 0.0013227 | 0.0 | 0.03 Other | | 0.3949 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 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 : 603499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603499 -23.039052 -23.039052 -34.596574 35.330781 -39.131652 -99.988851 -23.039052 0 603500 -23.039073 -23.039073 19.97771 37.401465 12.541547 9.9901192 -23.039073 0 603600 -23.03944 -23.03944 -0.05002541 0.25408138 -0.1963192 -0.20783841 -23.03944 0 603700 -23.039442 -23.039442 -0.32159591 -0.37203806 -0.099041191 -0.49370847 -23.039442 0 603800 -23.039442 -23.039442 -0.025892142 -0.016970811 -0.011757947 -0.048947667 -23.039442 0 603900 -23.039442 -23.039442 -2.4821936e-05 0.00013307669 -0.00024014687 3.2604368e-05 -23.039442 0 604000 -23.039442 -23.039442 -7.5551684e-05 2.8415478e-05 -0.00015426567 -0.00010080485 -23.039442 0 604100 -23.039442 -23.039442 -6.431803e-06 -5.313743e-06 -6.3466802e-06 -7.6349857e-06 -23.039442 0 604142 -23.039442 -23.039442 -1.8517245e-06 -1.8471899e-06 -1.7441457e-06 -1.9638377e-06 -23.039442 0 Loop time of 2.09024 on 1 procs for 643 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0390515341 -23.0394415209 -23.0394415209 Force two-norm initial, final = 0.121252 3.74544e-09 Force max component initial, final = 0.103452 2.03199e-09 Final line search alpha, max atom move = 1 2.03199e-09 Iterations, force evaluations = 643 1285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7377 | 1.7377 | 1.7377 | 0.0 | 83.13 Neigh | 0.07839 | 0.07839 | 0.07839 | 0.0 | 3.75 Comm | 0.03555 | 0.03555 | 0.03555 | 0.0 | 1.70 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.04 Other | | 0.2377 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 604142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604142 -23.043236 -23.043236 -17.482155 38.193106 -38.21795 -52.421622 -23.043236 0 604200 -23.043344 -23.043344 -0.62996246 -2.1120386 -2.1001841 2.3223354 -23.043344 0 604300 -23.043345 -23.043345 0.1018637 0.22281236 0.53445466 -0.45167592 -23.043345 0 604400 -23.043346 -23.043346 0.47243792 0.41897532 0.46183337 0.53650507 -23.043346 0 604500 -23.043346 -23.043346 0.98101774 0.70505239 1.2876331 0.95036766 -23.043346 0 604600 -23.043346 -23.043346 0.0063759432 -0.0019199351 0.054960211 -0.033912446 -23.043346 0 604700 -23.043346 -23.043346 3.8708083e-05 1.8080645e-05 0.00012266535 -2.4621743e-05 -23.043346 0 604722 -23.043346 -23.043346 3.1397307e-05 -1.3626192e-05 0.00011383991 -6.0217994e-06 -23.043346 0 Loop time of 1.8857 on 1 procs for 580 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0432359771 -23.0433461335 -23.0433461335 Force two-norm initial, final = 0.0796592 1.192e-07 Force max component initial, final = 0.0542254 1.17763e-07 Final line search alpha, max atom move = 1 1.17763e-07 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6196 | 1.6196 | 1.6196 | 0.0 | 85.89 Neigh | 0.033626 | 0.033626 | 0.033626 | 0.0 | 1.78 Comm | 0.056186 | 0.056186 | 0.056186 | 0.0 | 2.98 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.03 Other | | 0.1755 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 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 : 604722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604722 -23.041635 -23.041635 8.6716925 38.341961 -33.497533 21.170649 -23.041635 0 604800 -23.041656 -23.041656 0.80014297 0.59078779 0.5541427 1.2554984 -23.041656 0 604900 -23.041656 -23.041656 0.042623523 0.11626379 0.05696422 -0.045357444 -23.041656 0 605000 -23.041656 -23.041656 -0.02754545 -0.038954246 0.044922806 -0.088604911 -23.041656 0 605100 -23.041656 -23.041656 -0.0016319304 -0.0015418918 -0.0017369169 -0.0016169825 -23.041656 0 605200 -23.041656 -23.041656 -5.7971674e-05 -4.1142567e-05 -5.1555061e-05 -8.1217393e-05 -23.041656 0 605300 -23.041656 -23.041656 -8.8129284e-06 -6.4305394e-07 -2.4349552e-06 -2.3360776e-05 -23.041656 0 605400 -23.041656 -23.041656 -1.0102773e-07 -3.5651919e-08 1.0975423e-07 -3.771855e-07 -23.041656 0 605500 -23.041656 -23.041656 -2.0201578e-09 3.9859456e-08 2.221477e-08 -6.8134699e-08 -23.041656 0 605569 -23.041656 -23.041656 2.2090902e-09 1.3846136e-09 -3.1080951e-09 8.3507522e-09 -23.041656 0 Loop time of 2.69996 on 1 procs for 847 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0416352078 -23.0416563873 -23.0416563873 Force two-norm initial, final = 0.0574331 9.39912e-12 Force max component initial, final = 0.039657 8.63713e-12 Final line search alpha, max atom move = 1 8.63713e-12 Iterations, force evaluations = 847 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.345 | 2.345 | 2.345 | 0.0 | 86.85 Neigh | 0.002744 | 0.002744 | 0.002744 | 0.0 | 0.10 Comm | 0.071565 | 0.071565 | 0.071565 | 0.0 | 2.65 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.03 Other | | 0.2795 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605569 -23.033439 -23.033439 39.345428 34.649888 -25.421479 108.80787 -23.033439 0 605600 -23.033816 -23.033816 2.1104476 -0.25230129 2.3603139 4.2233303 -23.033816 0 605700 -23.033842 -23.033842 -0.15599736 -0.34704782 0.059342833 -0.1802871 -23.033842 0 605800 -23.033842 -23.033842 -0.10395342 -0.11301602 0.0089400775 -0.20778431 -23.033842 0 605900 -23.033842 -23.033842 -0.045110691 -0.078003305 0.035727363 -0.093056131 -23.033842 0 606000 -23.033842 -23.033842 -0.023827927 -0.033105414 -0.078526663 0.040148297 -23.033842 0 606100 -23.033842 -23.033842 0.00096721458 0.016418789 -0.011007844 -0.0025093013 -23.033842 0 606200 -23.033842 -23.033842 0.0002039403 -9.3178677e-06 0.00037358504 0.00024755372 -23.033842 0 606300 -23.033842 -23.033842 -6.7240673e-06 -4.52757e-05 5.6002734e-06 1.9503225e-05 -23.033842 0 606400 -23.033842 -23.033842 -2.3739249e-06 -2.6301079e-06 -8.4068614e-06 3.9151947e-06 -23.033842 0 606500 -23.033842 -23.033842 -1.2346665e-07 -3.1717967e-07 -4.1874614e-07 3.6552585e-07 -23.033842 0 606600 -23.033842 -23.033842 4.9092481e-09 1.2304722e-08 -7.7427916e-09 1.0165814e-08 -23.033842 0 606700 -23.033842 -23.033842 4.8720671e-09 7.1974256e-09 3.7530712e-09 3.6657045e-09 -23.033842 0 606737 -23.033842 -23.033842 -5.6627632e-09 -9.1838239e-11 -7.3155604e-09 -9.5808909e-09 -23.033842 0 Loop time of 3.72949 on 1 procs for 1168 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0334388348 -23.0338418737 -23.0338418737 Force two-norm initial, final = 0.125931 1.30898e-11 Force max component initial, final = 0.112545 9.90944e-12 Final line search alpha, max atom move = 1 9.90944e-12 Iterations, force evaluations = 1168 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1401 | 3.1401 | 3.1401 | 0.0 | 84.20 Neigh | 0.033388 | 0.033388 | 0.033388 | 0.0 | 0.90 Comm | 0.15924 | 0.15924 | 0.15924 | 0.0 | 4.27 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.01 Modify | 0.0013494 | 0.0013494 | 0.0013494 | 0.0 | 0.04 Other | | 0.3951 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606737 -23.019843 -23.019843 67.478088 27.924341 -15.765333 190.27526 -23.019843 0 606800 -23.020963 -23.020963 -6.2294033 -14.958728 10.649143 -14.378625 -23.020963 0 606900 -23.020994 -23.020994 0.22329535 0.25970132 0.061035083 0.34914964 -23.020994 0 607000 -23.020994 -23.020994 0.0045696249 0.01876691 -0.033464508 0.028406473 -23.020994 0 607100 -23.020994 -23.020994 0.0010362068 0.0036405169 0.0068636101 -0.0073955068 -23.020994 0 607117 -23.020994 -23.020994 -3.1965801e-05 -7.8847937e-05 -0.00017860512 0.00016155565 -23.020994 0 Loop time of 1.4054 on 1 procs for 380 steps with 116 atoms 43.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0198432318 -23.0209944111 -23.0209944111 Force two-norm initial, final = 0.208559 9.77489e-07 Force max component initial, final = 0.196855 1.84861e-07 Final line search alpha, max atom move = 0.5 9.24303e-08 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2199 | 1.2199 | 1.2199 | 0.0 | 86.80 Neigh | 0.046308 | 0.046308 | 0.046308 | 0.0 | 3.30 Comm | 0.031703 | 0.031703 | 0.031703 | 0.0 | 2.26 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.03 Other | | 0.1069 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 607117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607117 -23.00334 -23.00334 84.942679 16.606927 -8.3768923 246.598 -23.00334 0 607200 -23.005136 -23.005136 -1.0447625 -1.4378129 -0.48304985 -1.2134248 -23.005136 0 607300 -23.005168 -23.005168 0.4370021 1.3440377 -0.97738529 0.94435392 -23.005168 0 607400 -23.005169 -23.005169 0.29014791 1.4394425 -0.29385895 -0.27513984 -23.005169 0 607500 -23.00517 -23.00517 0.021088408 0.049388813 0.095450429 -0.081574018 -23.00517 0 607600 -23.00517 -23.00517 0.013538377 0.077388759 -0.030268755 -0.0065048722 -23.00517 0 607700 -23.00517 -23.00517 0.012599413 0.0059632168 0.036312266 -0.0044772431 -23.00517 0 607800 -23.00517 -23.00517 0.00057764539 0.0082531364 -0.006191352 -0.00032884825 -23.00517 0 607900 -23.00517 -23.00517 0.00057057621 0.0015978112 -0.0018816798 0.0019955973 -23.00517 0 608000 -23.00517 -23.00517 -9.535589e-08 -1.5513561e-08 -2.4522539e-07 -2.5328721e-08 -23.00517 0 608079 -23.00517 -23.00517 1.1605231e-09 3.1232105e-10 3.376141e-10 2.8316342e-09 -23.00517 0 Loop time of 3.62449 on 1 procs for 962 steps with 116 atoms 43.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.003340459 -23.0051696278 -23.0051696278 Force two-norm initial, final = 0.267324 3.14299e-12 Force max component initial, final = 0.255224 2.93041e-12 Final line search alpha, max atom move = 1 2.93041e-12 Iterations, force evaluations = 962 1923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9006 | 2.9006 | 2.9006 | 0.0 | 80.03 Neigh | 0.081853 | 0.081853 | 0.081853 | 0.0 | 2.26 Comm | 0.1626 | 0.1626 | 0.1626 | 0.0 | 4.49 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.013425 | 0.013425 | 0.013425 | 0.0 | 0.37 Other | | 0.4658 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 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 : 608079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608079 -22.986234 -22.986234 91.365474 5.8093115 -2.020216 270.30733 -22.986234 0 608100 -22.988146 -22.988146 3.4689723 7.0913375 1.3990655 1.916514 -22.988146 0 608200 -22.988372 -22.988372 2.9134587 5.7405243 2.4350388 0.56481287 -22.988372 0 608300 -22.988373 -22.988373 0.003893628 0.064568621 -0.12590115 0.073013414 -22.988373 0 608400 -22.988373 -22.988373 0.033520782 0.081591373 -0.0030402352 0.022011208 -22.988373 0 608500 -22.988373 -22.988373 -0.050161807 -0.010410046 -0.033140711 -0.10693466 -22.988373 0 608600 -22.988373 -22.988373 0.010713107 0.00031767189 0.0072967606 0.024524888 -22.988373 0 608700 -22.988373 -22.988373 3.276601e-06 -1.4485283e-05 -3.2437855e-05 5.675294e-05 -22.988373 0 608800 -22.988373 -22.988373 1.0490677e-05 2.6200225e-05 -6.8763203e-07 5.9594383e-06 -22.988373 0 608849 -22.988373 -22.988373 -1.9676635e-06 -4.038523e-06 -5.0145717e-07 -1.3630103e-06 -22.988373 0 Loop time of 2.48361 on 1 procs for 770 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9862335111 -22.9883729232 -22.9883729232 Force two-norm initial, final = 0.292267 4.6055e-09 Force max component initial, final = 0.279901 4.18465e-09 Final line search alpha, max atom move = 1 4.18465e-09 Iterations, force evaluations = 770 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9849 | 1.9849 | 1.9849 | 0.0 | 79.92 Neigh | 0.062054 | 0.062054 | 0.062054 | 0.0 | 2.50 Comm | 0.12104 | 0.12104 | 0.12104 | 0.0 | 4.87 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.01 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.04 Other | | 0.3143 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 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 : 608849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608849 -22.969972 -22.969972 89.846631 -2.349108 1.520487 270.36851 -22.969972 0 608900 -22.971969 -22.971969 4.5025628 1.6229639 7.6993428 4.1853816 -22.971969 0 609000 -22.972068 -22.972068 0.86656501 0.54157544 1.4541432 0.60397642 -22.972068 0 609100 -22.972068 -22.972068 0.020637534 0.15227767 0.032600529 -0.1229656 -22.972068 0 609200 -22.972068 -22.972068 -0.024002818 -0.031181936 -0.022535176 -0.018291341 -22.972068 0 609300 -22.972068 -22.972068 -0.0171047 -0.044457944 -0.024806185 0.017950029 -22.972068 0 609375 -22.972068 -22.972068 0.00019530931 0.0001218198 -5.2685911e-05 0.00051679404 -22.972068 0 Loop time of 1.78755 on 1 procs for 526 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 = -22.9699722783 -22.9720683472 -22.9720683472 Force two-norm initial, final = 0.29209 7.36336e-07 Force max component initial, final = 0.280117 5.35399e-07 Final line search alpha, max atom move = 1 5.35399e-07 Iterations, force evaluations = 526 1051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4157 | 1.4157 | 1.4157 | 0.0 | 79.20 Neigh | 0.11084 | 0.11084 | 0.11084 | 0.0 | 6.20 Comm | 0.069987 | 0.069987 | 0.069987 | 0.0 | 3.92 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.012676 | 0.012676 | 0.012676 | 0.0 | 0.71 Other | | 0.1782 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 33 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 : 609375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609375 -22.955246 -22.955246 83.318144 -7.7600999 3.3038459 254.41069 -22.955246 0 609400 -22.956927 -22.956927 9.0177283 -8.8458276 12.321088 23.577925 -22.956927 0 609500 -22.957078 -22.957078 -0.90288713 0.71433395 -1.9136239 -1.5093714 -22.957078 0 609600 -22.957081 -22.957081 -0.43639187 0.37880387 -1.9813862 0.29340677 -22.957081 0 609700 -22.957083 -22.957083 -0.37733117 -0.9805119 -0.74899866 0.59751705 -22.957083 0 609800 -22.957085 -22.957085 -0.0032882121 0.0079498747 -0.020551221 0.0027367096 -22.957085 0 609900 -22.957085 -22.957085 0.0011669462 0.003098674 0.0024885225 -0.002086358 -22.957085 0 609946 -22.957085 -22.957085 4.1650819e-05 0.00023724027 -3.2737173e-05 -7.9550645e-05 -22.957085 0 Loop time of 1.97566 on 1 procs for 571 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 = -22.95524566 -22.9570853172 -22.9570853172 Force two-norm initial, final = 0.274771 4.70816e-07 Force max component initial, final = 0.263731 2.46089e-07 Final line search alpha, max atom move = 1 2.46089e-07 Iterations, force evaluations = 571 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5253 | 1.5253 | 1.5253 | 0.0 | 77.21 Neigh | 0.12769 | 0.12769 | 0.12769 | 0.0 | 6.46 Comm | 0.064683 | 0.064683 | 0.064683 | 0.0 | 3.27 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.03 Other | | 0.2571 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59598 ave 59598 max 59598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59598 Ave neighs/atom = 513.776 Neighbor list builds = 39 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609946 -22.953506 -22.953506 18.013304 4.2835574 -5.9359318 55.692287 -22.953506 0 610000 -22.9536 -22.9536 0.02067164 -0.52986192 0.073561792 0.51831504 -22.9536 0 610100 -22.953603 -22.953603 0.0065297642 0.0051620661 0.0075670763 0.0068601502 -22.953603 0 610200 -22.953603 -22.953603 3.4402315e-05 -4.1660771e-05 0.00010965162 3.5216094e-05 -22.953603 0 610300 -22.953603 -22.953603 5.6736488e-09 3.3104156e-07 1.9045304e-07 -5.0447365e-07 -22.953603 0 610400 -22.953603 -22.953603 2.4281919e-08 7.6214576e-07 -5.3255755e-07 -1.5674245e-07 -22.953603 0 610500 -22.953603 -22.953603 1.3034031e-08 1.2671162e-08 1.6623054e-08 9.8078774e-09 -22.953603 0 610512 -22.953603 -22.953603 -2.3679359e-09 -1.9358331e-09 -2.1747081e-09 -2.9932665e-09 -22.953603 0 Loop time of 1.8081 on 1 procs for 566 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 = -22.9535056861 -22.9536028426 -22.9536028426 Force two-norm initial, final = 0.060569 4.67628e-12 Force max component initial, final = 0.057764 3.10459e-12 Final line search alpha, max atom move = 1 3.10459e-12 Iterations, force evaluations = 566 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4382 | 1.4382 | 1.4382 | 0.0 | 79.54 Neigh | 0.049948 | 0.049948 | 0.049948 | 0.0 | 2.76 Comm | 0.10897 | 0.10897 | 0.10897 | 0.0 | 6.03 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.04 Other | | 0.2101 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59614 ave 59614 max 59614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59614 Ave neighs/atom = 513.914 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 : 610512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610512 -22.938872 -22.938872 75.456256 -8.6683384 2.7805533 232.25655 -22.938872 0 610600 -22.940367 -22.940367 1.2175747 -0.2699475 1.8731591 2.0495125 -22.940367 0 610700 -22.940376 -22.940376 0.089201013 0.48064459 -0.5317625 0.31872095 -22.940376 0 610800 -22.940376 -22.940376 -0.054107356 -0.29880983 0.3423214 -0.20583364 -22.940376 0 610900 -22.940376 -22.940376 -0.0082664141 -0.012850275 -0.0044860799 -0.0074628868 -22.940376 0 610991 -22.940376 -22.940376 -5.7529316e-07 -1.1792855e-06 -2.9634009e-06 2.4168069e-06 -22.940376 0 Loop time of 1.67575 on 1 procs for 479 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9388722205 -22.9403764066 -22.9403764066 Force two-norm initial, final = 0.250593 2.26212e-08 Force max component initial, final = 0.240928 4.34239e-09 Final line search alpha, max atom move = 0.5 2.1712e-09 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3756 | 1.3756 | 1.3756 | 0.0 | 82.09 Neigh | 0.085984 | 0.085984 | 0.085984 | 0.0 | 5.13 Comm | 0.031734 | 0.031734 | 0.031734 | 0.0 | 1.89 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.04 Other | | 0.1817 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59534 ave 59534 max 59534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59534 Ave neighs/atom = 513.224 Neighbor list builds = 33 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 : 610991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610991 -22.927986 -22.927986 62.875627 -12.549144 2.754265 198.42176 -22.927986 0 611000 -22.928844 -22.928844 -52.01192 -9.0699139 -154.60045 7.6346089 -22.928844 0 611100 -22.929104 -22.929104 1.2005481 1.7767227 0.50744583 1.3174756 -22.929104 0 611200 -22.929104 -22.929104 0.15402445 0.1179466 0.30191306 0.042213695 -22.929104 0 611300 -22.929105 -22.929105 0.026774368 0.055136903 0.16028411 -0.13509791 -22.929105 0 611400 -22.929105 -22.929105 -0.016033441 -0.012477516 -0.011084287 -0.024538519 -22.929105 0 611500 -22.929105 -22.929105 -0.014415413 -0.01271159 -0.021600629 -0.0089340192 -22.929105 0 611600 -22.929105 -22.929105 -0.0039976629 -0.0016386948 -0.0039970532 -0.0063572406 -22.929105 0 611700 -22.929105 -22.929105 4.4544799e-06 -4.1454685e-06 1.4612231e-06 1.6047685e-05 -22.929105 0 611800 -22.929105 -22.929105 -0.00054165643 -0.0005680363 -0.00066109948 -0.00039583351 -22.929105 0 611900 -22.929105 -22.929105 -3.8016146e-05 0.00011081334 -0.00010899868 -0.0001158631 -22.929105 0 612000 -22.929105 -22.929105 7.7657853e-05 0.0001367317 0.00010470675 -8.4648844e-06 -22.929105 0 612100 -22.929105 -22.929105 -3.1097011e-07 4.949035e-06 -1.1135695e-05 5.2537493e-06 -22.929105 0 612200 -22.929105 -22.929105 7.7647221e-09 1.5565097e-08 5.2487746e-09 2.4802952e-09 -22.929105 0 612246 -22.929105 -22.929105 2.8375439e-10 -2.4682076e-10 6.5917765e-10 4.3890629e-10 -22.929105 0 Loop time of 4.14302 on 1 procs for 1255 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 = -22.9279861205 -22.9291046185 -22.9291046185 Force two-norm initial, final = 0.214383 1.78258e-12 Force max component initial, final = 0.205935 6.84409e-13 Final line search alpha, max atom move = 1 6.84409e-13 Iterations, force evaluations = 1255 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4607 | 3.4607 | 3.4607 | 0.0 | 83.53 Neigh | 0.094628 | 0.094628 | 0.094628 | 0.0 | 2.28 Comm | 0.18014 | 0.18014 | 0.18014 | 0.0 | 4.35 Output | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.01 Modify | 0.0016301 | 0.0016301 | 0.0016301 | 0.0 | 0.04 Other | | 0.4055 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 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 : 612246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612246 -22.918977 -22.918977 51.953332 -12.273287 2.3911823 165.7421 -22.918977 0 612300 -22.919733 -22.919733 -1.0927013 -1.1310775 -0.36234249 -1.7846839 -22.919733 0 612400 -22.919765 -22.919765 -0.51707955 -0.57921221 -1.3776312 0.40560473 -22.919765 0 612500 -22.919765 -22.919765 -0.17489065 0.05208225 0.20162107 -0.77837528 -22.919765 0 612600 -22.919766 -22.919766 -0.041505344 -0.049800954 -0.087032199 0.012317123 -22.919766 0 612700 -22.919766 -22.919766 -0.010977174 -0.021825653 0.01404878 -0.02515465 -22.919766 0 612800 -22.919766 -22.919766 -1.8242289e-05 1.3519821e-06 4.8821844e-05 -0.00010490069 -22.919766 0 612839 -22.919766 -22.919766 -0.00015763077 -0.00015584716 -0.00010157322 -0.00021547194 -22.919766 0 Loop time of 1.95936 on 1 procs for 593 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 = -22.9189765263 -22.9197658671 -22.9197658671 Force two-norm initial, final = 0.179136 2.96186e-07 Force max component initial, final = 0.172095 2.23731e-07 Final line search alpha, max atom move = 1 2.23731e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5845 | 1.5845 | 1.5845 | 0.0 | 80.87 Neigh | 0.064363 | 0.064363 | 0.064363 | 0.0 | 3.28 Comm | 0.1207 | 0.1207 | 0.1207 | 0.0 | 6.16 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.04 Other | | 0.1889 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59484 ave 59484 max 59484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59484 Ave neighs/atom = 512.793 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 : 612839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612839 -22.911765 -22.911765 41.210772 -11.043883 1.7495977 132.9266 -22.911765 0 612900 -22.912267 -22.912267 3.1841926 2.5305302 5.9998968 1.0221509 -22.912267 0 613000 -22.912277 -22.912277 0.82704778 2.9374724 -0.75592363 0.29959462 -22.912277 0 613100 -22.912279 -22.912279 -0.25820982 -0.70129707 0.1480911 -0.22142349 -22.912279 0 613200 -22.91228 -22.91228 -0.072602124 0.039605842 0.052539121 -0.30995133 -22.91228 0 613300 -22.91228 -22.91228 -0.01475136 -0.090481106 -0.0043718924 0.050598919 -22.91228 0 613400 -22.91228 -22.91228 -0.00069950142 -0.0012046137 -0.00050878395 -0.00038510663 -22.91228 0 613500 -22.91228 -22.91228 -0.00035835123 -0.00034213315 -0.0004536847 -0.00027923583 -22.91228 0 613552 -22.91228 -22.91228 4.2247066e-06 4.3340202e-06 4.29829e-06 4.0418097e-06 -22.91228 0 Loop time of 2.31114 on 1 procs for 713 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9117646778 -22.9122804304 -22.9122804304 Force two-norm initial, final = 0.14374 2.0745e-08 Force max component initial, final = 0.138074 4.5034e-09 Final line search alpha, max atom move = 0.5 2.2517e-09 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.953 | 1.953 | 1.953 | 0.0 | 84.50 Neigh | 0.065766 | 0.065766 | 0.065766 | 0.0 | 2.85 Comm | 0.075083 | 0.075083 | 0.075083 | 0.0 | 3.25 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.04 Other | | 0.2162 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 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 : 613552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613552 -22.906276 -22.906276 30.382345 -10.482968 1.150212 100.47979 -22.906276 0 613600 -22.906567 -22.906567 -0.94686818 -0.46920653 -1.7302916 -0.64110644 -22.906567 0 613700 -22.906577 -22.906577 -0.57744497 -0.75874046 -0.39519862 -0.57839583 -22.906577 0 613800 -22.906577 -22.906577 0.0025701891 0.010420036 -0.0022122926 -0.0004971765 -22.906577 0 613900 -22.906577 -22.906577 0.0002990497 0.00045800272 9.2182124e-05 0.00034696425 -22.906577 0 614000 -22.906577 -22.906577 7.8514442e-07 1.1934385e-06 5.396425e-07 6.2235224e-07 -22.906577 0 614100 -22.906577 -22.906577 4.9656708e-08 1.1383994e-09 8.1894755e-08 6.5936969e-08 -22.906577 0 614174 -22.906577 -22.906577 3.010681e-09 -8.2377347e-10 4.3657396e-09 5.4900769e-09 -22.906577 0 Loop time of 2.08072 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 = -22.9062756666 -22.9065765483 -22.9065765483 Force two-norm initial, final = 0.108885 7.37745e-12 Force max component initial, final = 0.104404 5.70446e-12 Final line search alpha, max atom move = 1 5.70446e-12 Iterations, force evaluations = 622 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6742 | 1.6742 | 1.6742 | 0.0 | 80.46 Neigh | 0.042166 | 0.042166 | 0.042166 | 0.0 | 2.03 Comm | 0.068686 | 0.068686 | 0.068686 | 0.0 | 3.30 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.04 Other | | 0.2948 | | | 14.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 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 : 614174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614174 -22.902428 -22.902428 22.029886 -6.4366714 1.3438507 71.182479 -22.902428 0 614200 -22.902566 -22.902566 1.0670518 -3.7333477 6.9796079 -0.04510478 -22.902566 0 614300 -22.902578 -22.902578 0.031142935 -1.1171301 -0.25091352 1.4614724 -22.902578 0 614400 -22.902579 -22.902579 -0.11369996 0.33982492 -0.58406158 -0.096863212 -22.902579 0 614500 -22.902579 -22.902579 -0.073365352 0.021726947 -0.044785936 -0.19703707 -22.902579 0 614600 -22.902579 -22.902579 -0.023251659 -0.081337218 0.054813792 -0.043231552 -22.902579 0 614693 -22.902579 -22.902579 9.3477968e-05 -0.00065749566 0.00054647187 0.00039145769 -22.902579 0 Loop time of 1.70921 on 1 procs for 519 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 = -22.9024278348 -22.9025788829 -22.9025788829 Force two-norm initial, final = 0.0769791 9.89161e-07 Force max component initial, final = 0.0739797 6.83461e-07 Final line search alpha, max atom move = 1 6.83461e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4406 | 1.4406 | 1.4406 | 0.0 | 84.29 Neigh | 0.018131 | 0.018131 | 0.018131 | 0.0 | 1.06 Comm | 0.044044 | 0.044044 | 0.044044 | 0.0 | 2.58 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.04 Other | | 0.2055 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59532 ave 59532 max 59532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59532 Ave neighs/atom = 513.207 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 : 614693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614693 -22.900169 -22.900169 13.210606 -3.2579311 1.2049587 41.68479 -22.900169 0 614700 -22.900202 -22.900202 3.3609145 2.5203139 2.1039696 5.4584599 -22.900202 0 614800 -22.90022 -22.90022 0.45218733 0.83367805 0.57803271 -0.055148776 -22.90022 0 614900 -22.90022 -22.90022 0.59191709 0.21422128 0.99196356 0.56956644 -22.90022 0 615000 -22.900221 -22.900221 0.31254296 0.54259627 0.25370254 0.14133006 -22.900221 0 615100 -22.900221 -22.900221 0.24377857 0.23793363 0.17644647 0.31695562 -22.900221 0 615200 -22.900221 -22.900221 0.052282694 -0.002286933 0.058033393 0.10110162 -22.900221 0 615300 -22.900221 -22.900221 0.0040470075 -0.042570821 0.010932691 0.043779152 -22.900221 0 615400 -22.900221 -22.900221 -0.00026113782 0.0067464002 -0.0040625886 -0.0034672251 -22.900221 0 615500 -22.900221 -22.900221 0.00029972823 0.0012219493 0.00054525336 -0.000868018 -22.900221 0 615600 -22.900221 -22.900221 0.0003276657 0.00051384617 0.00015587417 0.00031327677 -22.900221 0 615700 -22.900221 -22.900221 9.7507496e-05 -0.00024436052 0.00022509502 0.00031178798 -22.900221 0 615757 -22.900221 -22.900221 -2.8725049e-05 -5.7068266e-05 -5.2085303e-05 2.2978423e-05 -22.900221 0 Loop time of 3.41499 on 1 procs for 1064 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 = -22.9001685896 -22.9002212183 -22.9002212183 Force two-norm initial, final = 0.0450403 8.60319e-08 Force max component initial, final = 0.0433304 5.93278e-08 Final line search alpha, max atom move = 1 5.93278e-08 Iterations, force evaluations = 1064 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8764 | 2.8764 | 2.8764 | 0.0 | 84.23 Neigh | 0.0045428 | 0.0045428 | 0.0045428 | 0.0 | 0.13 Comm | 0.17439 | 0.17439 | 0.17439 | 0.0 | 5.11 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.01 Modify | 0.0012062 | 0.0012062 | 0.0012062 | 0.0 | 0.04 Other | | 0.3582 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59552 ave 59552 max 59552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59552 Ave neighs/atom = 513.379 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 : 615757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615757 -22.899478 -22.899478 3.816695 -1.2125932 0.018400897 12.644277 -22.899478 0 615800 -22.899483 -22.899483 -0.13184681 -0.26500878 -0.37867879 0.24814716 -22.899483 0 615900 -22.899483 -22.899483 -0.11417577 -0.19306403 -0.24579676 0.096333466 -22.899483 0 616000 -22.899483 -22.899483 -0.098376515 -0.1514475 -0.1751656 0.031483549 -22.899483 0 616100 -22.899483 -22.899483 -0.025416049 -0.0017751366 -0.04032789 -0.03414512 -22.899483 0 616200 -22.899483 -22.899483 0.00015790736 0.00014526082 0.00022973051 9.8730765e-05 -22.899483 0 616300 -22.899483 -22.899483 -9.6866886e-06 -1.669359e-05 -3.9367057e-06 -8.4297704e-06 -22.899483 0 616400 -22.899483 -22.899483 4.8676665e-08 9.1855381e-09 -2.1758355e-09 1.3902029e-07 -22.899483 0 616446 -22.899483 -22.899483 1.5468686e-09 9.7643892e-09 -2.8353912e-09 -2.288392e-09 -22.899483 0 Loop time of 2.26345 on 1 procs for 689 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 = -22.899478143 -22.8994832517 -22.8994832517 Force two-norm initial, final = 0.0136954 2.19464e-11 Force max component initial, final = 0.0131448 1.01513e-11 Final line search alpha, max atom move = 1 1.01513e-11 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9443 | 1.9443 | 1.9443 | 0.0 | 85.90 Neigh | 0.02449 | 0.02449 | 0.02449 | 0.0 | 1.08 Comm | 0.081169 | 0.081169 | 0.081169 | 0.0 | 3.59 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.04 Other | | 0.2125 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 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 : 616446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616446 -22.900348 -22.900348 -3.6982025 2.7418112 0.18655321 -14.022972 -22.900348 0 616500 -22.900355 -22.900355 -0.067345462 -0.10125804 -0.021294931 -0.079483416 -22.900355 0 616600 -22.900355 -22.900355 -0.056349605 -0.060116774 -0.095099023 -0.013833019 -22.900355 0 616700 -22.900355 -22.900355 -6.6839747e-05 -0.00019586046 0.00015002964 -0.00015468842 -22.900355 0 616800 -22.900355 -22.900355 -1.6578116e-08 1.5621353e-07 -6.9383399e-07 4.8788612e-07 -22.900355 0 616900 -22.900355 -22.900355 -3.4997393e-07 -3.6951643e-07 -1.4316587e-07 -5.3723949e-07 -22.900355 0 616958 -22.900355 -22.900355 -5.1739265e-09 2.1561663e-09 -4.7041393e-09 -1.2973806e-08 -22.900355 0 Loop time of 1.66535 on 1 procs for 512 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 = -22.9003484591 -22.9003550178 -22.9003550178 Force two-norm initial, final = 0.0154129 2.03168e-11 Force max component initial, final = 0.0145786 1.34879e-11 Final line search alpha, max atom move = 1 1.34879e-11 Iterations, force evaluations = 512 1023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4709 | 1.4709 | 1.4709 | 0.0 | 88.32 Neigh | 0.0018291 | 0.0018291 | 0.0018291 | 0.0 | 0.11 Comm | 0.05833 | 0.05833 | 0.05833 | 0.0 | 3.50 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.04 Other | | 0.1335 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59552 ave 59552 max 59552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59552 Ave neighs/atom = 513.379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616958 -22.902776 -22.902776 -13.148651 3.6894848 -1.1718941 -41.963543 -22.902776 0 617000 -22.90283 -22.90283 0.41355868 4.7302101 1.4795826 -4.9691167 -22.90283 0 617100 -22.902832 -22.902832 -0.021695434 0.0073538993 -0.18160805 0.10916785 -22.902832 0 617200 -22.902832 -22.902832 -0.0007795154 -0.00011445449 -0.0004172738 -0.0018068179 -22.902832 0 617300 -22.902832 -22.902832 -2.5393979e-05 7.4996992e-05 -9.373072e-05 -5.7448209e-05 -22.902832 0 617362 -22.902832 -22.902832 -1.4923415e-05 -2.8569048e-05 1.5576011e-06 -1.7758798e-05 -22.902832 0 Loop time of 1.35919 on 1 procs for 404 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 = -22.9027759487 -22.9028323323 -22.9028323323 Force two-norm initial, final = 0.045371 4.06254e-08 Force max component initial, final = 0.0436247 2.96965e-08 Final line search alpha, max atom move = 1 2.96965e-08 Iterations, force evaluations = 404 807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1458 | 1.1458 | 1.1458 | 0.0 | 84.30 Neigh | 0.027006 | 0.027006 | 0.027006 | 0.0 | 1.99 Comm | 0.052361 | 0.052361 | 0.052361 | 0.0 | 3.85 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.04 Other | | 0.1334 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59520 ave 59520 max 59520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59520 Ave neighs/atom = 513.103 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 : 617362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617362 -22.9068 -22.9068 -20.886167 6.4622385 -0.90789996 -68.212838 -22.9068 0 617400 -22.906944 -22.906944 1.262114 -7.2385325 9.1785074 1.846367 -22.906944 0 617500 -22.906951 -22.906951 0.60016985 -0.16479236 0.34963711 1.6156648 -22.906951 0 617600 -22.906952 -22.906952 0.0068259571 -0.16871125 -0.1073087 0.29649782 -22.906952 0 617700 -22.906952 -22.906952 0.058767092 0.16201293 -0.013554324 0.027842665 -22.906952 0 617800 -22.906952 -22.906952 -0.0069435099 -0.0075630224 0.018856866 -0.032124374 -22.906952 0 617900 -22.906952 -22.906952 3.4296662e-05 -0.00025096408 8.7434066e-05 0.00026642 -22.906952 0 617946 -22.906952 -22.906952 -1.6004109e-05 -8.3091865e-05 -0.00010035968 0.00013543922 -22.906952 0 Loop time of 2.03253 on 1 procs for 584 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 = -22.906799868 -22.9069521857 -22.9069521857 Force two-norm initial, final = 0.0737946 2.20007e-07 Force max component initial, final = 0.0709053 1.40785e-07 Final line search alpha, max atom move = 1 1.40785e-07 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7007 | 1.7007 | 1.7007 | 0.0 | 83.67 Neigh | 0.046647 | 0.046647 | 0.046647 | 0.0 | 2.30 Comm | 0.077048 | 0.077048 | 0.077048 | 0.0 | 3.79 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.03 Other | | 0.2073 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59520 ave 59520 max 59520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59520 Ave neighs/atom = 513.103 Neighbor list builds = 15 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 : 617946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617946 -22.912481 -22.912481 -29.484852 7.7404619 -1.6565938 -94.538425 -22.912481 0 618000 -22.912771 -22.912771 -1.071619 -0.28868762 -1.92701 -0.99915938 -22.912771 0 618100 -22.912777 -22.912777 -0.57645948 -0.64632189 0.04504546 -1.128102 -22.912777 0 618200 -22.912778 -22.912778 0.60142611 1.012279 0.60736066 0.18463871 -22.912778 0 618300 -22.912778 -22.912778 -0.31487134 -0.42502841 -0.25627235 -0.26331326 -22.912778 0 618400 -22.912778 -22.912778 0.00023326071 -0.00052654273 -0.00026299207 0.0014893169 -22.912778 0 618446 -22.912778 -22.912778 0.00046661377 0.00011182026 0.00070679673 0.00058122432 -22.912778 0 Loop time of 1.67199 on 1 procs for 500 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 = -22.9124806142 -22.9127782886 -22.9127782886 Force two-norm initial, final = 0.102167 1.36427e-06 Force max component initial, final = 0.0982526 7.344e-07 Final line search alpha, max atom move = 1 7.344e-07 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4305 | 1.4305 | 1.4305 | 0.0 | 85.56 Neigh | 0.032642 | 0.032642 | 0.032642 | 0.0 | 1.95 Comm | 0.058339 | 0.058339 | 0.058339 | 0.0 | 3.49 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.04 Other | | 0.1497 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59464 ave 59464 max 59464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59464 Ave neighs/atom = 512.621 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 : 618446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618446 -22.919891 -22.919891 -37.355474 9.3908471 -1.894466 -119.5628 -22.919891 0 618500 -22.920369 -22.920369 -0.74567838 -1.0319341 -0.86208592 -0.34301517 -22.920369 0 618600 -22.920382 -22.920382 -0.79444954 -0.331027 -1.316987 -0.73533459 -22.920382 0 618700 -22.920382 -22.920382 -0.0020762627 -0.0080686695 -0.10426074 0.10610062 -22.920382 0 618800 -22.920382 -22.920382 -0.0081065802 -0.0085462605 -0.0082535088 -0.0075199712 -22.920382 0 618900 -22.920382 -22.920382 -2.3506273e-06 9.8898741e-05 -5.5192288e-05 -5.0758334e-05 -22.920382 0 619000 -22.920382 -22.920382 -5.7987304e-07 -4.6791413e-07 -4.5633862e-07 -8.1536636e-07 -22.920382 0 619100 -22.920382 -22.920382 6.4604595e-11 -1.5371502e-09 5.7315551e-10 1.1578085e-09 -22.920382 0 619102 -22.920382 -22.920382 -5.2252976e-09 -5.5137886e-10 -7.4758556e-09 -7.6486583e-09 -22.920382 0 Loop time of 2.22563 on 1 procs for 656 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 = -22.9198908782 -22.9203823452 -22.9203823452 Force two-norm initial, final = 0.129237 1.13925e-11 Force max component initial, final = 0.124229 7.94715e-12 Final line search alpha, max atom move = 1 7.94715e-12 Iterations, force evaluations = 656 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8904 | 1.8904 | 1.8904 | 0.0 | 84.94 Neigh | 0.048571 | 0.048571 | 0.048571 | 0.0 | 2.18 Comm | 0.073304 | 0.073304 | 0.073304 | 0.0 | 3.29 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.04 Other | | 0.2124 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59464 ave 59464 max 59464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59464 Ave neighs/atom = 512.621 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 : 619102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619102 -22.92912 -22.92912 -45.587005 10.021156 -2.3670795 -144.41509 -22.92912 0 619200 -22.92985 -22.92985 0.64152133 0.78472905 0.35764847 0.78218648 -22.92985 0 619300 -22.929851 -22.929851 0.063628154 -0.53184048 0.0058090907 0.71691585 -22.929851 0 619400 -22.929851 -22.929851 0.19344496 0.10956549 0.24383524 0.22693417 -22.929851 0 619500 -22.929851 -22.929851 -0.002997474 0.00091892846 -0.0039235076 -0.0059878429 -22.929851 0 619600 -22.929851 -22.929851 0.00083741083 0.0010892012 0.00022000852 0.0012030227 -22.929851 0 619700 -22.929851 -22.929851 -9.1708686e-06 -1.0955686e-05 5.3448927e-06 -2.1901813e-05 -22.929851 0 619800 -22.929851 -22.929851 4.0812532e-06 4.6035182e-06 3.0168361e-06 4.6234054e-06 -22.929851 0 619900 -22.929851 -22.929851 2.4328427e-08 2.087731e-08 1.6898347e-08 3.5209623e-08 -22.929851 0 619929 -22.929851 -22.929851 -4.1980303e-09 -1.2430205e-08 -7.6520239e-09 7.4881383e-09 -22.929851 0 Loop time of 2.81403 on 1 procs for 827 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 = -22.9291203311 -22.929850637 -22.929850637 Force two-norm initial, final = 0.156044 1.74376e-11 Force max component initial, final = 0.150003 1.29057e-11 Final line search alpha, max atom move = 1 1.29057e-11 Iterations, force evaluations = 827 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3121 | 2.3121 | 2.3121 | 0.0 | 82.16 Neigh | 0.091816 | 0.091816 | 0.091816 | 0.0 | 3.26 Comm | 0.091948 | 0.091948 | 0.091948 | 0.0 | 3.27 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.04 Other | | 0.3169 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 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 : 619929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619929 -22.940228 -22.940228 -54.040803 9.3870082 -2.4191232 -169.09029 -22.940228 0 620000 -22.941234 -22.941234 0.54661113 0.17383069 0.82049239 0.6455103 -22.941234 0 620100 -22.941246 -22.941246 0.11379436 0.15404743 0.053339573 0.13399608 -22.941246 0 620200 -22.941246 -22.941246 0.070492773 0.089345121 0.026337846 0.095795352 -22.941246 0 620300 -22.941246 -22.941246 0.074199965 0.37530362 -0.092221998 -0.060481726 -22.941246 0 620400 -22.941246 -22.941246 0.0011029797 -0.0035433381 0.010461267 -0.0036089898 -22.941246 0 620500 -22.941246 -22.941246 8.0752425e-06 2.5401625e-05 4.7035369e-05 -4.8211266e-05 -22.941246 0 620600 -22.941246 -22.941246 1.8063677e-07 6.7466036e-07 5.515192e-07 -6.8426925e-07 -22.941246 0 620700 -22.941246 -22.941246 9.4878931e-08 4.4440436e-08 6.6421141e-08 1.7377522e-07 -22.941246 0 620763 -22.941246 -22.941246 -2.2834939e-08 -2.065212e-08 -1.8251364e-08 -2.9601334e-08 -22.941246 0 Loop time of 2.80428 on 1 procs for 834 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 = -22.940228414 -22.9412458555 -22.9412458555 Force two-norm initial, final = 0.182546 4.48332e-11 Force max component initial, final = 0.175566 3.07352e-11 Final line search alpha, max atom move = 1 3.07352e-11 Iterations, force evaluations = 834 1667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2593 | 2.2593 | 2.2593 | 0.0 | 80.56 Neigh | 0.084687 | 0.084687 | 0.084687 | 0.0 | 3.02 Comm | 0.14463 | 0.14463 | 0.14463 | 0.0 | 5.16 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.013303 | 0.013303 | 0.013303 | 0.0 | 0.47 Other | | 0.3022 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59541 ave 59541 max 59541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59541 Ave neighs/atom = 513.284 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 : 620763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620763 -22.953248 -22.953248 -61.801254 7.4654055 -1.7086816 -191.16049 -22.953248 0 620800 -22.954508 -22.954508 1.4867212 1.0312205 3.5339193 -0.10497628 -22.954508 0 620900 -22.954582 -22.954582 -0.3531857 -1.1791036 1.0088486 -0.88930206 -22.954582 0 621000 -22.954582 -22.954582 0.0069569424 -0.078406466 0.14073425 -0.04145696 -22.954582 0 621100 -22.954582 -22.954582 -0.019414572 -0.032490675 -0.0095440075 -0.016209032 -22.954582 0 621200 -22.954582 -22.954582 0.0037179826 0.011195044 0.008390677 -0.0084317731 -22.954582 0 621300 -22.954582 -22.954582 0.0021348697 0.012054659 -0.0010805566 -0.0045694936 -22.954582 0 621400 -22.954582 -22.954582 -0.00016180748 0.0029136286 0.0016059925 -0.0050050435 -22.954582 0 621500 -22.954582 -22.954582 -0.00012187595 -0.00011865533 -9.6514382e-05 -0.00015045814 -22.954582 0 621600 -22.954582 -22.954582 1.609305e-07 -5.0980641e-07 3.3844521e-07 6.5415271e-07 -22.954582 0 621700 -22.954582 -22.954582 6.5471044e-10 3.9055767e-10 6.3676256e-10 9.3681108e-10 -22.954582 0 621787 -22.954582 -22.954582 -5.5378462e-10 -5.8114555e-10 -7.5578733e-10 -3.2442098e-10 -22.954582 0 Loop time of 3.54006 on 1 procs for 1024 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 = -22.9532481771 -22.9545824274 -22.9545824274 Force two-norm initial, final = 0.20629 1.10856e-12 Force max component initial, final = 0.198392 7.84021e-13 Final line search alpha, max atom move = 1 7.84021e-13 Iterations, force evaluations = 1024 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9107 | 2.9107 | 2.9107 | 0.0 | 82.22 Neigh | 0.12319 | 0.12319 | 0.12319 | 0.0 | 3.48 Comm | 0.11245 | 0.11245 | 0.11245 | 0.0 | 3.18 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.01 Modify | 0.0012405 | 0.0012405 | 0.0012405 | 0.0 | 0.04 Other | | 0.3922 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 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 : 621787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621787 -22.968125 -22.968125 -68.103607 5.6794815 -0.4124799 -209.57782 -22.968125 0 621800 -22.969434 -22.969434 -12.238703 -9.0211642 -12.969616 -14.72533 -22.969434 0 621900 -22.969764 -22.969764 0.26558795 0.61456906 4.7807355 -4.5985407 -22.969764 0 622000 -22.969771 -22.969771 0.53451259 0.19676159 0.94122786 0.46554832 -22.969771 0 622100 -22.969771 -22.969771 -0.024770467 -0.074487306 -0.012896085 0.013071991 -22.969771 0 622200 -22.969771 -22.969771 -0.0079479712 0.0023841958 -0.034487089 0.00825898 -22.969771 0 622300 -22.969771 -22.969771 0.0044115925 0.0077051237 0.00010615933 0.0054234946 -22.969771 0 622400 -22.969771 -22.969771 -8.0108823e-05 -0.00016150696 -0.00039305396 0.00031423445 -22.969771 0 622407 -22.969771 -22.969771 1.4327309e-05 -5.3724047e-05 9.5748722e-05 9.5725251e-07 -22.969771 0 Loop time of 2.24245 on 1 procs for 620 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 = -22.9681249622 -22.9697709847 -22.9697709847 Force two-norm initial, final = 0.226204 1.20907e-07 Force max component initial, final = 0.217394 9.92709e-08 Final line search alpha, max atom move = 1 9.92709e-08 Iterations, force evaluations = 620 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7766 | 1.7766 | 1.7766 | 0.0 | 79.23 Neigh | 0.15788 | 0.15788 | 0.15788 | 0.0 | 7.04 Comm | 0.072485 | 0.072485 | 0.072485 | 0.0 | 3.23 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.04 Other | | 0.2345 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 622407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622407 -22.98456 -22.98456 -73.972342 1.1063019 1.1944863 -224.21781 -22.98456 0 622500 -22.986437 -22.986437 -0.62804404 -3.0810352 4.1421641 -2.945261 -22.986437 0 622600 -22.986458 -22.986458 -0.28006077 -0.53114814 -0.086576772 -0.22245741 -22.986458 0 622700 -22.986458 -22.986458 0.14284094 0.19492101 0.3719883 -0.13838648 -22.986458 0 622800 -22.986458 -22.986458 0.0034764879 0.021124044 -0.0059687713 -0.0047258091 -22.986458 0 622900 -22.986458 -22.986458 -0.00042246598 -0.00033804019 -0.0005067505 -0.00042260725 -22.986458 0 623000 -22.986458 -22.986458 1.2234117e-05 4.2852173e-06 -3.268606e-06 3.5685739e-05 -22.986458 0 623100 -22.986458 -22.986458 1.9334073e-08 9.5227641e-08 4.180302e-08 -7.9028441e-08 -22.986458 0 623104 -22.986458 -22.986458 -9.2492208e-08 -1.1741872e-07 -4.2212552e-08 -1.1784535e-07 -22.986458 0 Loop time of 2.39768 on 1 procs for 697 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 = -22.9845597837 -22.9864581548 -22.9864581548 Force two-norm initial, final = 0.241923 1.78591e-10 Force max component initial, final = 0.232451 1.2218e-10 Final line search alpha, max atom move = 1 1.2218e-10 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9137 | 1.9137 | 1.9137 | 0.0 | 79.82 Neigh | 0.20017 | 0.20017 | 0.20017 | 0.0 | 8.35 Comm | 0.071947 | 0.071947 | 0.071947 | 0.0 | 3.00 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.01354 | 0.01354 | 0.01354 | 0.0 | 0.56 Other | | 0.1981 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 623104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623104 -23.001889 -23.001889 -76.386677 -6.4183683 3.0771573 -225.81882 -23.001889 0 623200 -23.003845 -23.003845 -1.6918138 2.207602 -2.6115758 -4.6714677 -23.003845 0 623300 -23.003873 -23.003873 -0.17578339 -0.25320252 -0.23431621 -0.039831437 -23.003873 0 623400 -23.003873 -23.003873 0.012817935 0.017351496 -0.065094345 0.086196653 -23.003873 0 623500 -23.003873 -23.003873 0.0035537238 -0.0043361629 0.00656802 0.0084293143 -23.003873 0 623600 -23.003873 -23.003873 0.0056245372 0.012972639 0.014093583 -0.01019261 -23.003873 0 623700 -23.003873 -23.003873 0.00043100042 0.0011354556 -0.001266438 0.0014239836 -23.003873 0 623800 -23.003873 -23.003873 4.9878703e-05 -0.00023403156 0.00022965967 0.000154008 -23.003873 0 623900 -23.003873 -23.003873 -1.773968e-06 2.5086464e-05 -3.5341043e-05 4.9326755e-06 -23.003873 0 624000 -23.003873 -23.003873 -1.0180935e-08 -1.0026218e-08 -6.7164442e-09 -1.3800141e-08 -23.003873 0 624019 -23.003873 -23.003873 -1.4273724e-11 4.0427282e-10 1.9260482e-10 -6.3969882e-10 -23.003873 0 Loop time of 3.12627 on 1 procs for 915 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0018888793 -23.0038727652 -23.0038727652 Force two-norm initial, final = 0.244035 4.90678e-12 Force max component initial, final = 0.233976 9.03789e-13 Final line search alpha, max atom move = 0.5 4.51895e-13 Iterations, force evaluations = 915 1827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5931 | 2.5931 | 2.5931 | 0.0 | 82.95 Neigh | 0.065962 | 0.065962 | 0.065962 | 0.0 | 2.11 Comm | 0.10477 | 0.10477 | 0.10477 | 0.0 | 3.35 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0011766 | 0.0011766 | 0.0011766 | 0.0 | 0.04 Other | | 0.361 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 624019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624019 -23.018893 -23.018893 -74.384595 -16.15071 7.2496669 -214.25274 -23.018893 0 624100 -23.020676 -23.020676 5.8150805 8.18088 1.9885305 7.2758309 -23.020676 0 624200 -23.020693 -23.020693 0.88728036 -0.27705454 1.4272674 1.5116282 -23.020693 0 624300 -23.020693 -23.020693 0.14065822 0.10149718 0.24989708 0.070580399 -23.020693 0 624400 -23.020693 -23.020693 0.032716441 0.018745428 0.038674455 0.04072944 -23.020693 0 624500 -23.020693 -23.020693 0.00017510389 0.001198466 7.7977902e-05 -0.00075113225 -23.020693 0 624600 -23.020693 -23.020693 5.3299451e-05 6.1669843e-05 7.1798368e-05 2.6430144e-05 -23.020693 0 624615 -23.020693 -23.020693 -3.2806809e-05 -3.3304675e-06 -3.5209528e-05 -5.9880432e-05 -23.020693 0 Loop time of 2.14272 on 1 procs for 596 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.018892673 -23.020693283 -23.020693283 Force two-norm initial, final = 0.232259 1.08138e-07 Force max component initial, final = 0.221865 6.20137e-08 Final line search alpha, max atom move = 1 6.20137e-08 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7747 | 1.7747 | 1.7747 | 0.0 | 82.82 Neigh | 0.094429 | 0.094429 | 0.094429 | 0.0 | 4.41 Comm | 0.069357 | 0.069357 | 0.069357 | 0.0 | 3.24 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.04 Other | | 0.2033 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 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 : 624615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624615 -23.033722 -23.033722 -63.311944 -25.733354 15.374143 -179.57662 -23.033722 0 624700 -23.034989 -23.034989 -1.1735973 -1.2550836 -1.1524737 -1.1132346 -23.034989 0 624800 -23.034994 -23.034994 -0.088360805 -0.24815501 -0.2875386 0.27061119 -23.034994 0 624900 -23.034994 -23.034994 0.11143187 0.13621123 0.030149787 0.16793459 -23.034994 0 625000 -23.034994 -23.034994 0.0016851171 0.018501301 -0.046050884 0.032604934 -23.034994 0 625100 -23.034994 -23.034994 -0.015134982 -0.0031821507 -0.023001629 -0.019221167 -23.034994 0 625200 -23.034994 -23.034994 0.0060652028 0.0071780702 0.009839106 0.0011784322 -23.034994 0 625271 -23.034994 -23.034994 0.00025575787 -0.002866491 -0.0039529253 0.00758669 -23.034994 0 Loop time of 2.28664 on 1 procs for 656 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 = -23.033722129 -23.0349938847 -23.0349938847 Force two-norm initial, final = 0.196738 9.83868e-06 Force max component initial, final = 0.185858 7.85281e-06 Final line search alpha, max atom move = 1 7.85281e-06 Iterations, force evaluations = 656 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9146 | 1.9146 | 1.9146 | 0.0 | 83.73 Neigh | 0.039247 | 0.039247 | 0.039247 | 0.0 | 1.72 Comm | 0.085346 | 0.085346 | 0.085346 | 0.0 | 3.73 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.04 Other | | 0.2464 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 31 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 : 625271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625271 -23.044046 -23.044046 -43.737523 -35.150144 25.376349 -121.43877 -23.044046 0 625300 -23.044562 -23.044562 -9.6867314 16.176771 -16.968094 -28.268871 -23.044562 0 625400 -23.044618 -23.044618 0.70111105 -0.56234649 1.6661144 0.99956527 -23.044618 0 625500 -23.04462 -23.04462 0.21379452 0.017207626 0.38500386 0.23917207 -23.04462 0 625600 -23.04462 -23.04462 0.15943953 0.35090627 0.0032696545 0.12414268 -23.04462 0 625700 -23.04462 -23.04462 0.010013568 0.0020378864 0.010451275 0.017551542 -23.04462 0 625800 -23.04462 -23.04462 0.0011739864 0.0013024611 0.0016562632 0.00056323501 -23.04462 0 625900 -23.04462 -23.04462 2.710358e-05 0.00063072758 -0.00012991022 -0.00041950662 -23.04462 0 625962 -23.04462 -23.04462 1.3177939e-05 1.0494067e-05 2.0972715e-05 8.067035e-06 -23.04462 0 Loop time of 2.31656 on 1 procs for 691 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 = -23.0440457512 -23.044620074 -23.044620074 Force two-norm initial, final = 0.13892 2.81334e-08 Force max component initial, final = 0.125633 2.16885e-08 Final line search alpha, max atom move = 1 2.16885e-08 Iterations, force evaluations = 691 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9112 | 1.9112 | 1.9112 | 0.0 | 82.50 Neigh | 0.063597 | 0.063597 | 0.063597 | 0.0 | 2.75 Comm | 0.070988 | 0.070988 | 0.070988 | 0.0 | 3.06 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.04 Other | | 0.2697 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59858 ave 59858 max 59858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59858 Ave neighs/atom = 516.017 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 : 625962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625962 -23.048125 -23.048125 -17.423967 -43.1885 36.537561 -45.620962 -23.048125 0 626000 -23.048205 -23.048205 -0.87063078 -0.80373958 -0.80809992 -1.0000529 -23.048205 0 626100 -23.048208 -23.048208 -0.061746017 0.16691276 0.23684737 -0.58899818 -23.048208 0 626200 -23.048208 -23.048208 0.08075482 0.26977147 -0.14764555 0.12013853 -23.048208 0 626300 -23.048208 -23.048208 0.11344783 0.0085857921 0.23141477 0.10034292 -23.048208 0 626400 -23.048208 -23.048208 -0.00012526772 -0.023444111 0.0083726251 0.014695683 -23.048208 0 626500 -23.048208 -23.048208 5.9743897e-07 -5.0765167e-06 9.864887e-07 5.8823449e-06 -23.048208 0 626600 -23.048208 -23.048208 -1.0109242e-09 5.0545477e-10 4.5360968e-09 -8.0743243e-09 -23.048208 0 626650 -23.048208 -23.048208 9.5980468e-09 3.053551e-08 -4.5458813e-09 2.8045111e-09 -23.048208 0 Loop time of 2.35218 on 1 procs for 688 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 = -23.0481245834 -23.0482083861 -23.0482083861 Force two-norm initial, final = 0.0765744 3.23313e-11 Force max component initial, final = 0.0471835 3.15828e-11 Final line search alpha, max atom move = 1 3.15828e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8809 | 1.8809 | 1.8809 | 0.0 | 79.96 Neigh | 0.053878 | 0.053878 | 0.053878 | 0.0 | 2.29 Comm | 0.15492 | 0.15492 | 0.15492 | 0.0 | 6.59 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.04 Other | | 0.2614 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 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 : 626650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626650 -23.045908 -23.045908 9.2760828 -46.904262 44.718348 30.014162 -23.045908 0 626700 -23.045951 -23.045951 1.2564186 2.018735 -0.24950239 2.0000231 -23.045951 0 626800 -23.045953 -23.045953 -0.69255846 -1.5207292 -0.54127377 -0.015672368 -23.045953 0 626900 -23.045953 -23.045953 -0.11000922 -0.36840867 0.08816931 -0.049788303 -23.045953 0 627000 -23.045953 -23.045953 -0.10232979 -0.026299047 -0.10930042 -0.1713899 -23.045953 0 627100 -23.045953 -23.045953 -0.001976112 -0.00077661979 -0.0030169635 -0.0021347528 -23.045953 0 627200 -23.045953 -23.045953 -5.3355637e-06 1.5517252e-05 -2.4064787e-05 -7.4591566e-06 -23.045953 0 627300 -23.045953 -23.045953 -5.400308e-08 -8.779514e-08 -2.6537683e-07 1.9116273e-07 -23.045953 0 627400 -23.045953 -23.045953 1.1361278e-08 6.0998401e-08 4.4009669e-08 -7.0924235e-08 -23.045953 0 627500 -23.045953 -23.045953 1.1805986e-08 2.0157034e-08 -1.3339414e-09 1.6594866e-08 -23.045953 0 627543 -23.045953 -23.045953 3.6309903e-10 -6.8419759e-11 9.3937558e-11 1.0637793e-09 -23.045953 0 Loop time of 3.00798 on 1 procs for 893 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 = -23.0459077479 -23.0459527241 -23.0459527241 Force two-norm initial, final = 0.0745654 1.17994e-12 Force max component initial, final = 0.0485057 1.10007e-12 Final line search alpha, max atom move = 1 1.10007e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4995 | 2.4995 | 2.4995 | 0.0 | 83.10 Neigh | 0.002835 | 0.002835 | 0.002835 | 0.0 | 0.09 Comm | 0.12555 | 0.12555 | 0.12555 | 0.0 | 4.17 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 0.04 Other | | 0.3787 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59874 ave 59874 max 59874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59874 Ave neighs/atom = 516.155 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 : 627543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627543 -23.039097 -23.039097 32.138156 -44.11227 48.314914 92.211823 -23.039097 0 627600 -23.03938 -23.03938 -1.3666534 -1.8061642 -2.9686271 0.674831 -23.03938 0 627700 -23.039397 -23.039397 -0.18273241 -0.055828375 -0.960563 0.46819416 -23.039397 0 627800 -23.039397 -23.039397 0.15826375 0.11134902 0.030041978 0.33340025 -23.039397 0 627900 -23.039397 -23.039397 0.0021265742 0.0054425048 -0.00071358378 0.0016508015 -23.039397 0 628000 -23.039397 -23.039397 -0.0046710014 -0.015143181 -0.014850556 0.015980732 -23.039397 0 628100 -23.039397 -23.039397 0.00047508908 0.00082237523 0.00091546522 -0.00031257321 -23.039397 0 628200 -23.039397 -23.039397 -0.00020779683 -0.00028343106 -0.00027692224 -6.3037183e-05 -23.039397 0 628225 -23.039397 -23.039397 0.00010692709 0.00024063684 0.00021807407 -0.00013792964 -23.039397 0 Loop time of 2.2848 on 1 procs for 682 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 = -23.0390968575 -23.0393973984 -23.0393973984 Force two-norm initial, final = 0.120641 3.68314e-07 Force max component initial, final = 0.0953654 2.48967e-07 Final line search alpha, max atom move = 1 2.48967e-07 Iterations, force evaluations = 682 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9258 | 1.9258 | 1.9258 | 0.0 | 84.29 Neigh | 0.028457 | 0.028457 | 0.028457 | 0.0 | 1.25 Comm | 0.088901 | 0.088901 | 0.088901 | 0.0 | 3.89 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.04 Other | | 0.2405 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 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 : 628225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628225 -23.030042 -23.030042 45.176888 -39.324826 46.950986 127.9045 -23.030042 0 628300 -23.030573 -23.030573 1.2288985 0.90945308 1.6941137 1.0831288 -23.030573 0 628400 -23.030581 -23.030581 -0.076189203 -0.13563803 0.023601008 -0.11653058 -23.030581 0 628500 -23.030581 -23.030581 0.015828807 -0.040950428 0.10982977 -0.021392925 -23.030581 0 628600 -23.030581 -23.030581 0.0024034541 -0.0006622068 0.006299194 0.0015733751 -23.030581 0 628700 -23.030581 -23.030581 -0.00038356904 6.792324e-05 0.00010271323 -0.0013213436 -23.030581 0 628705 -23.030581 -23.030581 0.0031976279 0.0021996956 0.0045026213 0.0028905666 -23.030581 0 Loop time of 1.59095 on 1 procs for 480 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 = -23.0300418526 -23.0305805977 -23.0305805977 Force two-norm initial, final = 0.152158 6.01021e-06 Force max component initial, final = 0.132303 4.6581e-06 Final line search alpha, max atom move = 1 4.6581e-06 Iterations, force evaluations = 480 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2422 | 1.2422 | 1.2422 | 0.0 | 78.08 Neigh | 0.065639 | 0.065639 | 0.065639 | 0.0 | 4.13 Comm | 0.054107 | 0.054107 | 0.054107 | 0.0 | 3.40 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.04 Other | | 0.2282 | | | 14.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 21 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 : 628705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628705 -23.020619 -23.020619 48.451191 -33.819949 42.769662 136.40386 -23.020619 0 628800 -23.021224 -23.021224 -0.50727964 -0.027800224 -1.6858619 0.19182317 -23.021224 0 628900 -23.021225 -23.021225 0.17662598 0.1524691 0.25958754 0.11782129 -23.021225 0 629000 -23.021225 -23.021225 0.029345721 0.09626378 0.0099526662 -0.018179281 -23.021225 0 629100 -23.021225 -23.021225 0.0024320827 0.00069471132 -0.00070552725 0.007307064 -23.021225 0 629200 -23.021225 -23.021225 -7.8432479e-05 -0.00026665049 -0.001081341 0.001112694 -23.021225 0 629300 -23.021225 -23.021225 -5.6607499e-08 3.1545954e-05 -0.00010332143 7.1605658e-05 -23.021225 0 629400 -23.021225 -23.021225 3.4567011e-08 1.6117819e-07 -2.5376349e-07 1.9628634e-07 -23.021225 0 629500 -23.021225 -23.021225 7.7939504e-08 1.1954749e-07 4.449236e-08 6.9778665e-08 -23.021225 0 629531 -23.021225 -23.021225 1.9723814e-08 -4.960421e-08 2.4201299e-08 8.4574352e-08 -23.021225 0 Loop time of 2.81413 on 1 procs for 826 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 = -23.0206190755 -23.0212254868 -23.0212254868 Force two-norm initial, final = 0.157993 1.14886e-10 Force max component initial, final = 0.141131 8.75005e-11 Final line search alpha, max atom move = 1 8.75005e-11 Iterations, force evaluations = 826 1651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2323 | 2.2323 | 2.2323 | 0.0 | 79.33 Neigh | 0.038124 | 0.038124 | 0.038124 | 0.0 | 1.35 Comm | 0.15873 | 0.15873 | 0.15873 | 0.0 | 5.64 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.04 Other | | 0.3837 | | | 13.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 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 : 629531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629531 -23.011969 -23.011969 45.202351 -28.189097 36.184565 127.61159 -23.011969 0 629600 -23.012487 -23.012487 3.9830864 4.261762 5.5090977 2.1783994 -23.012487 0 629700 -23.012498 -23.012498 -0.044461871 -0.037400883 0.16569521 -0.26167994 -23.012498 0 629800 -23.012498 -23.012498 0.016303164 -0.0016783928 0.019184208 0.031403677 -23.012498 0 629886 -23.012498 -23.012498 -4.7809411e-08 -1.0559589e-07 2.1649471e-07 -2.5432705e-07 -23.012498 0 Loop time of 1.11981 on 1 procs for 355 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0119691921 -23.0124976 -23.0124976 Force two-norm initial, final = 0.145998 5.45344e-08 Force max component initial, final = 0.132072 1.45355e-08 Final line search alpha, max atom move = 0.5 7.26774e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92261 | 0.92261 | 0.92261 | 0.0 | 82.39 Neigh | 0.037199 | 0.037199 | 0.037199 | 0.0 | 3.32 Comm | 0.024131 | 0.024131 | 0.024131 | 0.0 | 2.15 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.04 Other | | 0.1353 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59797 ave 59797 max 59797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59797 Ave neighs/atom = 515.491 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 : 629886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629886 -23.004691 -23.004691 38.334167 -22.486582 28.686957 108.80213 -23.004691 0 629900 -23.005002 -23.005002 -2.1157101 5.2881251 -5.2626249 -6.3726306 -23.005002 0 630000 -23.005074 -23.005074 -0.57174856 -1.2199871 1.4178416 -1.9131002 -23.005074 0 630100 -23.005075 -23.005075 -0.021898818 -0.068712409 -0.023576812 0.026592766 -23.005075 0 630200 -23.005075 -23.005075 0.00049947402 0.0024210065 -0.0028535214 0.001930937 -23.005075 0 630300 -23.005075 -23.005075 1.8887584e-07 -8.2419201e-06 3.1616252e-06 5.6469224e-06 -23.005075 0 630400 -23.005075 -23.005075 1.2086832e-05 9.7544542e-06 1.2882783e-05 1.362326e-05 -23.005075 0 630500 -23.005075 -23.005075 7.7664283e-09 3.1385128e-08 -1.1818424e-08 3.7325813e-09 -23.005075 0 630600 -23.005075 -23.005075 -5.0274264e-09 1.3303554e-08 -1.7308682e-08 -1.1077151e-08 -23.005075 0 630700 -23.005075 -23.005075 -1.960671e-10 6.3122562e-11 -5.3784353e-10 -1.1348034e-10 -23.005075 0 630706 -23.005075 -23.005075 -1.9417682e-09 -2.0011794e-09 4.576468e-10 -4.2817719e-09 -23.005075 0 Loop time of 2.73129 on 1 procs for 820 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 = -23.0046912731 -23.0050746216 -23.0050746216 Force two-norm initial, final = 0.123569 4.93917e-12 Force max component initial, final = 0.112636 4.43251e-12 Final line search alpha, max atom move = 1 4.43251e-12 Iterations, force evaluations = 820 1639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3055 | 2.3055 | 2.3055 | 0.0 | 84.41 Neigh | 0.043027 | 0.043027 | 0.043027 | 0.0 | 1.58 Comm | 0.065537 | 0.065537 | 0.065537 | 0.0 | 2.40 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 0.04 Other | | 0.3159 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59781 ave 59781 max 59781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59781 Ave neighs/atom = 515.353 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 : 630706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630706 -22.999118 -22.999118 30.794205 -14.908285 22.095654 85.195244 -22.999118 0 630800 -22.999347 -22.999347 2.1775942 -0.36624175 -2.4867412 9.3857655 -22.999347 0 630900 -22.99935 -22.99935 -0.25729642 -0.19661181 -0.20460401 -0.37067345 -22.99935 0 631000 -22.99935 -22.99935 0.29580413 0.19939838 0.30467283 0.38334119 -22.99935 0 631100 -22.99935 -22.99935 0.0097623719 0.017302149 0.00023029289 0.011754673 -22.99935 0 631200 -22.99935 -22.99935 0.00025172702 0.0019458191 0.00030466538 -0.0014953034 -22.99935 0 631248 -22.99935 -22.99935 1.5564483e-05 2.8542995e-05 1.3476836e-05 4.6736172e-06 -22.99935 0 Loop time of 1.8415 on 1 procs for 542 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 = -22.9991179367 -22.9993503256 -22.9993503256 Force two-norm initial, final = 0.0960708 3.3414e-08 Force max component initial, final = 0.088218 2.95627e-08 Final line search alpha, max atom move = 1 2.95627e-08 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5189 | 1.5189 | 1.5189 | 0.0 | 82.48 Neigh | 0.045708 | 0.045708 | 0.045708 | 0.0 | 2.48 Comm | 0.057985 | 0.057985 | 0.057985 | 0.0 | 3.15 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.04 Other | | 0.218 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 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 : 631248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631248 -22.995399 -22.995399 19.211146 -11.892827 13.538813 55.987452 -22.995399 0 631300 -22.9955 -22.9955 0.40256352 1.9849504 3.2884165 -4.0656764 -22.9955 0 631400 -22.995503 -22.995503 0.0064484986 0.0091147895 -0.018512482 0.028743188 -22.995503 0 631500 -22.995503 -22.995503 0.00035146297 0.00020967553 0.00095740554 -0.00011269218 -22.995503 0 631600 -22.995503 -22.995503 4.0522968e-07 9.4879381e-07 4.3318347e-07 -1.6628824e-07 -22.995503 0 631603 -22.995503 -22.995503 8.196539e-10 -2.8207438e-09 1.600995e-08 -1.0730244e-08 -22.995503 0 Loop time of 1.22494 on 1 procs for 355 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9953990506 -22.9955026141 -22.9955026141 Force two-norm initial, final = 0.0633473 1.31695e-09 Force max component initial, final = 0.0579852 2.86946e-10 Final line search alpha, max atom move = 0.5 1.43473e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0378 | 1.0378 | 1.0378 | 0.0 | 84.72 Neigh | 0.02021 | 0.02021 | 0.02021 | 0.0 | 1.65 Comm | 0.022131 | 0.022131 | 0.022131 | 0.0 | 1.81 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.04 Other | | 0.1443 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 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 : 631603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631603 -22.993601 -22.993601 9.8013297 -4.8725912 6.6270621 27.649518 -22.993601 0 631700 -22.993626 -22.993626 -0.26783123 -0.84616413 1.289101 -1.2464306 -22.993626 0 631800 -22.993626 -22.993626 0.28946664 0.030270942 0.37669133 0.46143765 -22.993626 0 631900 -22.993626 -22.993626 -0.012903841 -0.038926491 -0.086213389 0.086428357 -22.993626 0 632000 -22.993626 -22.993626 -0.0021941362 -0.00028012743 -0.0040949843 -0.0022072968 -22.993626 0 632100 -22.993626 -22.993626 -2.0913703e-05 2.446023e-05 -7.6968356e-06 -7.9504504e-05 -22.993626 0 632200 -22.993626 -22.993626 1.2951589e-07 -2.9125586e-06 1.40734e-06 1.8937663e-06 -22.993626 0 632300 -22.993626 -22.993626 2.7682607e-07 4.5334643e-07 1.4575607e-07 2.313757e-07 -22.993626 0 632400 -22.993626 -22.993626 -1.2324427e-07 -6.2534047e-08 -1.915399e-07 -1.1565885e-07 -22.993626 0 632487 -22.993626 -22.993626 -7.2141908e-09 -3.830739e-08 2.678875e-08 -1.0123932e-08 -22.993626 0 Loop time of 2.99568 on 1 procs for 884 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 = -22.9936008415 -22.9936261891 -22.9936261891 Force two-norm initial, final = 0.0310654 5.29803e-11 Force max component initial, final = 0.0286397 3.96822e-11 Final line search alpha, max atom move = 1 3.96822e-11 Iterations, force evaluations = 884 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4952 | 2.4952 | 2.4952 | 0.0 | 83.29 Neigh | 0.0084095 | 0.0084095 | 0.0084095 | 0.0 | 0.28 Comm | 0.069166 | 0.069166 | 0.069166 | 0.0 | 2.31 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.01 Modify | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.04 Other | | 0.4215 | | | 14.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 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 : 632487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632487 -22.993734 -22.993734 -0.45674884 0.24135625 -0.28049576 -1.331107 -22.993734 0 632500 -22.993734 -22.993734 0.039942939 0.044604226 0.038001817 0.037222773 -22.993734 0 632600 -22.993734 -22.993734 0.0040152352 0.0075884133 -0.015083649 0.019540941 -22.993734 0 632700 -22.993734 -22.993734 3.5561955e-05 1.9966487e-05 5.2328102e-05 3.4391278e-05 -22.993734 0 632800 -22.993734 -22.993734 9.2129469e-08 5.2925685e-07 -1.2475123e-07 -1.2811721e-07 -22.993734 0 632821 -22.993734 -22.993734 -3.1137246e-09 -3.3070486e-09 1.4405351e-08 -2.0439477e-08 -22.993734 0 Loop time of 1.08651 on 1 procs for 334 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 = -22.9937336207 -22.9937336741 -22.9937336741 Force two-norm initial, final = 0.00147919 2.87308e-11 Force max component initial, final = 0.00137886 2.11728e-11 Final line search alpha, max atom move = 1 2.11728e-11 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96939 | 0.96939 | 0.96939 | 0.0 | 89.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020013 | 0.020013 | 0.020013 | 0.0 | 1.84 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.04 Other | | 0.09657 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632821 -22.995806 -22.995806 -10.30046 5.6714879 -6.6553724 -29.917497 -22.995806 0 632900 -22.995836 -22.995836 -0.050695712 -0.022492602 -0.057441125 -0.07215341 -22.995836 0 633000 -22.995836 -22.995836 0.055467711 0.074622365 0.091143401 0.00063736616 -22.995836 0 633100 -22.995836 -22.995836 0.0066989242 0.009980604 0.0025663768 0.0075497918 -22.995836 0 633176 -22.995836 -22.995836 -3.2189547e-07 -1.1138616e-05 6.1282053e-06 4.0447241e-06 -22.995836 0 Loop time of 1.17963 on 1 procs for 355 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9958063203 -22.9958360849 -22.9958360849 Force two-norm initial, final = 0.0335181 7.01802e-08 Force max component initial, final = 0.0309908 1.50107e-08 Final line search alpha, max atom move = 0.5 7.50536e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0449 | 1.0449 | 1.0449 | 0.0 | 88.58 Neigh | 0.0061419 | 0.0061419 | 0.0061419 | 0.0 | 0.52 Comm | 0.049938 | 0.049938 | 0.049938 | 0.0 | 4.23 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.04 Other | | 0.07813 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 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 : 633176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633176 -22.999801 -22.999801 -19.513827 11.295296 -13.759745 -56.077031 -22.999801 0 633200 -22.999901 -22.999901 1.5782265 0.45205892 4.6965431 -0.4139224 -22.999901 0 633300 -22.99991 -22.99991 1.0782045 0.35047504 0.73511575 2.1490227 -22.99991 0 633400 -22.99991 -22.99991 0.01399923 -0.36304581 -0.04569527 0.45073877 -22.99991 0 633500 -22.99991 -22.99991 -0.30259649 -0.27475826 -0.25431038 -0.37872084 -22.99991 0 633600 -22.99991 -22.99991 0.014453672 0.0024056571 0.0044220146 0.036533345 -22.99991 0 633700 -22.99991 -22.99991 -6.4056928e-06 -4.6930291e-07 -2.9403547e-06 -1.5807421e-05 -22.99991 0 633800 -22.99991 -22.99991 2.2661765e-09 2.1225526e-07 1.2770081e-07 -3.3315754e-07 -22.99991 0 633900 -22.99991 -22.99991 1.1862007e-09 1.9973683e-10 -3.0102018e-09 6.369067e-09 -22.99991 0 634000 -22.99991 -22.99991 4.8396577e-12 -2.5622195e-10 1.9007803e-09 -1.6300394e-09 -22.99991 0 634100 -22.99991 -22.99991 6.8401342e-10 6.5607761e-10 9.7959373e-10 4.1636893e-10 -22.99991 0 634103 -22.99991 -22.99991 3.8650582e-11 -1.2914442e-10 4.6574676e-11 1.9852149e-10 -22.99991 0 Loop time of 3.05393 on 1 procs for 927 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 = -22.9998006524 -22.9999102617 -22.9999102617 Force two-norm initial, final = 0.0633278 3.33932e-13 Force max component initial, final = 0.0580847 2.05632e-13 Final line search alpha, max atom move = 1 2.05632e-13 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.532 | 2.532 | 2.532 | 0.0 | 82.91 Neigh | 0.027767 | 0.027767 | 0.027767 | 0.0 | 0.91 Comm | 0.11973 | 0.11973 | 0.11973 | 0.0 | 3.92 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.01 Modify | 0.0011795 | 0.0011795 | 0.0011795 | 0.0 | 0.04 Other | | 0.373 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 634103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634103 -23.00562 -23.00562 -28.287938 15.633311 -20.019008 -80.478117 -23.00562 0 634200 -23.00585 -23.00585 -0.065348303 -0.10712245 0.13899499 -0.22791744 -23.00585 0 634300 -23.005851 -23.005851 0.22761358 0.29455114 0.11415384 0.27413576 -23.005851 0 634400 -23.005851 -23.005851 -0.055686251 -0.19979112 -0.10111882 0.13385118 -23.005851 0 634500 -23.005851 -23.005851 -0.0015378737 -0.0020164188 -0.00058599706 -0.0020112052 -23.005851 0 634600 -23.005851 -23.005851 -0.00013892792 -0.00029922593 0.00028422429 -0.0004017821 -23.005851 0 634700 -23.005851 -23.005851 -1.7878991e-05 1.3120018e-05 -8.4527471e-05 1.7770478e-05 -23.005851 0 634731 -23.005851 -23.005851 -4.0805629e-05 1.8284761e-06 -6.9411398e-05 -5.4833964e-05 -23.005851 0 Loop time of 2.044 on 1 procs for 628 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 = -23.0056199702 -23.005850603 -23.005850603 Force two-norm initial, final = 0.0908595 9.45624e-08 Force max component initial, final = 0.0833484 7.1875e-08 Final line search alpha, max atom move = 1 7.1875e-08 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.702 | 1.702 | 1.702 | 0.0 | 83.27 Neigh | 0.034608 | 0.034608 | 0.034608 | 0.0 | 1.69 Comm | 0.078375 | 0.078375 | 0.078375 | 0.0 | 3.83 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.04 Other | | 0.2281 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 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 : 634731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634731 -23.013075 -23.013075 -35.608779 20.731651 -26.377191 -101.1808 -23.013075 0 634800 -23.013443 -23.013443 -0.37549539 0.97335039 -2.3597842 0.25994764 -23.013443 0 634900 -23.013447 -23.013447 0.055856049 -0.0021152335 0.1505219 0.01916148 -23.013447 0 635000 -23.013447 -23.013447 0.022050841 0.010630681 0.014086774 0.041435069 -23.013447 0 635100 -23.013447 -23.013447 -0.0013978379 -0.0035326479 -0.0033178874 0.0026570215 -23.013447 0 635200 -23.013447 -23.013447 -0.00049328047 -0.00037648689 9.6119596e-05 -0.0011994741 -23.013447 0 635300 -23.013447 -23.013447 0.0006258004 0.00083908596 0.00057663621 0.00046167902 -23.013447 0 635386 -23.013447 -23.013447 -3.3424096e-05 -2.9114007e-05 -5.3855954e-06 -6.5772686e-05 -23.013447 0 Loop time of 2.09825 on 1 procs for 655 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 = -23.0130745804 -23.0134472055 -23.0134472055 Force two-norm initial, final = 0.114758 7.81997e-08 Force max component initial, final = 0.104769 6.81076e-08 Final line search alpha, max atom move = 1 6.81076e-08 Iterations, force evaluations = 655 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7345 | 1.7345 | 1.7345 | 0.0 | 82.67 Neigh | 0.041832 | 0.041832 | 0.041832 | 0.0 | 1.99 Comm | 0.10322 | 0.10322 | 0.10322 | 0.0 | 4.92 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.04 Other | | 0.2177 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 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 : 635386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635386 -23.021814 -23.021814 -41.606088 24.878524 -32.904739 -116.79205 -23.021814 0 635400 -23.022229 -23.022229 -16.277602 -50.580822 -7.2654178 9.0134343 -23.022229 0 635500 -23.022316 -23.022316 0.67291317 0.362313 0.6425898 1.0138367 -23.022316 0 635600 -23.022317 -23.022317 -0.21251518 -0.23473309 0.009904401 -0.41271684 -23.022317 0 635700 -23.022317 -23.022317 0.075074658 0.038821457 0.076677409 0.10972511 -23.022317 0 635800 -23.022317 -23.022317 -0.05628055 -0.10077144 -0.073835168 0.005764962 -23.022317 0 635900 -23.022317 -23.022317 -0.0017735286 -0.0093784862 -0.0039783067 0.0080362071 -23.022317 0 636000 -23.022317 -23.022317 -0.00097605046 -0.0066707575 -0.0067991198 0.010541726 -23.022317 0 636092 -23.022317 -23.022317 1.6840937e-05 -3.0349383e-05 3.9397665e-05 4.1474531e-05 -23.022317 0 Loop time of 2.30014 on 1 procs for 706 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0218136096 -23.0223168711 -23.0223168711 Force two-norm initial, final = 0.133262 3.1418e-06 Force max component initial, final = 0.120905 6.01149e-07 Final line search alpha, max atom move = 0.5 3.00574e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9382 | 1.9382 | 1.9382 | 0.0 | 84.26 Neigh | 0.033505 | 0.033505 | 0.033505 | 0.0 | 1.46 Comm | 0.082375 | 0.082375 | 0.082375 | 0.0 | 3.58 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.04 Other | | 0.2451 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 636092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636092 -23.031173 -23.031173 -42.815646 31.100323 -38.085134 -121.46213 -23.031173 0 636100 -23.031555 -23.031555 5.6655662 14.678068 11.369683 -9.0510522 -23.031555 0 636200 -23.031731 -23.031731 1.4339073 2.5436867 0.60185668 1.1561786 -23.031731 0 636300 -23.031732 -23.031732 -0.23152775 -0.2704779 -0.081643666 -0.34246169 -23.031732 0 636400 -23.031732 -23.031732 -0.00010123184 -0.0011354259 -0.0018278364 0.0026595668 -23.031732 0 636500 -23.031732 -23.031732 0.001593288 0.0012059388 0.0015403703 0.0020335549 -23.031732 0 636586 -23.031732 -23.031732 -7.1064707e-05 -0.00014701831 -0.00015197207 8.5796263e-05 -23.031732 0 Loop time of 1.69407 on 1 procs for 494 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 = -23.0311728103 -23.031731702 -23.031731702 Force two-norm initial, final = 0.140907 2.414e-07 Force max component initial, final = 0.125704 1.5725e-07 Final line search alpha, max atom move = 1 1.5725e-07 Iterations, force evaluations = 494 987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4532 | 1.4532 | 1.4532 | 0.0 | 85.78 Neigh | 0.037703 | 0.037703 | 0.037703 | 0.0 | 2.23 Comm | 0.047877 | 0.047877 | 0.047877 | 0.0 | 2.83 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.03 Other | | 0.1545 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 636586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636586 -23.039977 -23.039977 -40.113871 35.920898 -42.44022 -113.82229 -23.039977 0 636600 -23.040378 -23.040378 9.6814025 0.12755107 14.751798 14.164859 -23.040378 0 636700 -23.040464 -23.040464 -2.5405639 -5.3187414 -2.4327182 0.12976786 -23.040464 0 636800 -23.040465 -23.040465 -0.020782095 -0.15920506 0.18831532 -0.091456545 -23.040465 0 636900 -23.040465 -23.040465 0.10899071 0.1221888 0.18236895 0.022414366 -23.040465 0 637000 -23.040465 -23.040465 -0.022750157 -0.025988655 -0.055515222 0.013253407 -23.040465 0 637100 -23.040465 -23.040465 -0.00018721505 0.00093722717 -0.00032516947 -0.0011737028 -23.040465 0 637165 -23.040465 -23.040465 1.1082223e-05 -1.1707734e-05 3.4437034e-05 1.0517368e-05 -23.040465 0 Loop time of 1.97502 on 1 procs for 579 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 = -23.0399774491 -23.0404651421 -23.0404651421 Force two-norm initial, final = 0.135824 1.57694e-07 Force max component initial, final = 0.117765 4.74298e-08 Final line search alpha, max atom move = 1 4.74298e-08 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.667 | 1.667 | 1.667 | 0.0 | 84.41 Neigh | 0.077602 | 0.077602 | 0.077602 | 0.0 | 3.93 Comm | 0.052685 | 0.052685 | 0.052685 | 0.0 | 2.67 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.04 Other | | 0.1768 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 637165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637165 -23.046493 -23.046493 -28.338467 40.901456 -44.326549 -81.590307 -23.046493 0 637200 -23.046736 -23.046736 -0.75397747 -0.51385759 -0.67355189 -1.0745229 -23.046736 0 637300 -23.046754 -23.046754 0.14581049 0.22171477 0.04984968 0.16586702 -23.046754 0 637400 -23.046754 -23.046754 0.0057744053 0.0032469054 0.0067428055 0.0073335049 -23.046754 0 637500 -23.046754 -23.046754 0.0026206323 -0.0062011087 0.010505846 0.0035571596 -23.046754 0 637600 -23.046754 -23.046754 1.8933652e-06 -3.2763187e-05 -1.9321673e-05 5.7764956e-05 -23.046754 0 637700 -23.046754 -23.046754 -1.0248718e-07 -8.1707698e-08 -1.4207908e-07 -8.3674765e-08 -23.046754 0 637735 -23.046754 -23.046754 -1.0060763e-07 -2.1130973e-07 -3.754273e-08 -5.2970442e-08 -23.046754 0 Loop time of 1.87124 on 1 procs for 570 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 = -23.0464930245 -23.0467542333 -23.0467542333 Force two-norm initial, final = 0.108155 2.51449e-10 Force max component initial, final = 0.0843946 2.18486e-10 Final line search alpha, max atom move = 1 2.18486e-10 Iterations, force evaluations = 570 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.538 | 1.538 | 1.538 | 0.0 | 82.19 Neigh | 0.023232 | 0.023232 | 0.023232 | 0.0 | 1.24 Comm | 0.083125 | 0.083125 | 0.083125 | 0.0 | 4.44 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.04 Other | | 0.2259 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637735 -23.048533 -23.048533 -7.1835062 44.416938 -42.648492 -23.318964 -23.048533 0 637800 -23.048564 -23.048564 1.1847181 1.0689993 1.0529758 1.4321792 -23.048564 0 637900 -23.048564 -23.048564 -0.11041038 -0.010346555 -0.43726571 0.11638111 -23.048564 0 638000 -23.048564 -23.048564 -0.0080411566 -0.019098663 0.018658347 -0.023683153 -23.048564 0 638100 -23.048564 -23.048564 -0.053656129 -0.084691236 -0.069281607 -0.0069955453 -23.048564 0 638200 -23.048564 -23.048564 -0.00014375398 -0.0005848547 0.00026211936 -0.00010852661 -23.048564 0 638300 -23.048564 -23.048564 4.0087203e-07 -4.290962e-06 5.0167889e-06 4.7678914e-07 -23.048564 0 638359 -23.048564 -23.048564 -4.8999602e-09 -2.9803424e-08 -7.4402819e-09 2.2543825e-08 -23.048564 0 Loop time of 2.074 on 1 procs for 624 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0485328159 -23.0485644532 -23.0485644532 Force two-norm initial, final = 0.0685695 9.72352e-11 Force max component initial, final = 0.0459355 3.08147e-11 Final line search alpha, max atom move = 0.5 1.54073e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.806 | 1.806 | 1.806 | 0.0 | 87.08 Neigh | 0.023837 | 0.023837 | 0.023837 | 0.0 | 1.15 Comm | 0.065472 | 0.065472 | 0.065472 | 0.0 | 3.16 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.04 Other | | 0.1778 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 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 : 638359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638359 -23.044298 -23.044298 20.696317 44.230236 -37.042576 54.901292 -23.044298 0 638400 -23.044405 -23.044405 1.8292913 8.9653038 1.1502342 -4.6276639 -23.044405 0 638500 -23.04441 -23.04441 -0.36090787 -0.76618503 -0.77570539 0.45916682 -23.04441 0 638600 -23.04441 -23.04441 -0.070140298 0.074002709 0.056396278 -0.34081988 -23.04441 0 638700 -23.044411 -23.044411 0.12366037 0.13301883 0.14327876 0.094683526 -23.044411 0 638800 -23.044411 -23.044411 -0.013758131 -0.0032594253 -0.022485863 -0.015529104 -23.044411 0 638854 -23.044411 -23.044411 -0.00072911966 -0.00069962241 -0.00053218496 -0.0009555516 -23.044411 0 Loop time of 1.61548 on 1 procs for 495 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 = -23.0442983008 -23.0444105202 -23.0444105202 Force two-norm initial, final = 0.0842409 2.04858e-06 Force max component initial, final = 0.0567759 9.88152e-07 Final line search alpha, max atom move = 1 9.88152e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3738 | 1.3738 | 1.3738 | 0.0 | 85.04 Neigh | 0.022441 | 0.022441 | 0.022441 | 0.0 | 1.39 Comm | 0.082293 | 0.082293 | 0.082293 | 0.0 | 5.09 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.04 Other | | 0.1362 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638854 -23.033564 -23.033564 51.711841 39.560127 -27.947104 143.5225 -23.033564 0 638900 -23.034227 -23.034227 -1.5217648 -2.0810249 -0.41208687 -2.0721825 -23.034227 0 639000 -23.034253 -23.034253 0.18343503 0.201102 -0.19867104 0.54787413 -23.034253 0 639100 -23.034253 -23.034253 0.13149788 -0.13654106 0.38776847 0.14326624 -23.034253 0 639200 -23.034253 -23.034253 -0.002979179 0.045270071 -0.034178717 -0.020028891 -23.034253 0 639300 -23.034253 -23.034253 5.0391057e-05 8.3736066e-05 0.00032474511 -0.000257308 -23.034253 0 639400 -23.034253 -23.034253 2.1927601e-07 1.2301083e-06 2.491393e-07 -8.2141957e-07 -23.034253 0 639452 -23.034253 -23.034253 6.0816431e-08 3.6971123e-07 -1.3485231e-07 -5.2409621e-08 -23.034253 0 Loop time of 1.94783 on 1 procs for 598 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 = -23.0335642001 -23.0342527772 -23.0342527772 Force two-norm initial, final = 0.163314 4.3803e-10 Force max component initial, final = 0.148441 3.82478e-10 Final line search alpha, max atom move = 1 3.82478e-10 Iterations, force evaluations = 598 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6201 | 1.6201 | 1.6201 | 0.0 | 83.18 Neigh | 0.08281 | 0.08281 | 0.08281 | 0.0 | 4.25 Comm | 0.048707 | 0.048707 | 0.048707 | 0.0 | 2.50 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.04 Other | | 0.1953 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 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 : 639452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639452 -23.01808 -23.01808 77.820208 31.410241 -17.71284 219.76322 -23.01808 0 639500 -23.019543 -23.019543 0.84503733 -0.28208327 5.880482 -3.0632867 -23.019543 0 639600 -23.01959 -23.01959 0.19543255 -0.28026628 0.64161737 0.22494656 -23.01959 0 639700 -23.01959 -23.01959 0.37694589 1.1018508 0.24770482 -0.218718 -23.01959 0 639800 -23.01959 -23.01959 0.16839932 0.28598002 -0.13986189 0.35907982 -23.01959 0 639900 -23.019591 -23.019591 0.036032919 0.015917153 0.0092712513 0.082910352 -23.019591 0 640000 -23.019591 -23.019591 0.0048684855 0.019700969 -0.010714288 0.0056187756 -23.019591 0 640100 -23.019591 -23.019591 0.0037775964 0.001676555 0.0072709929 0.0023852413 -23.019591 0 640139 -23.019591 -23.019591 -0.00023239578 0.00054662353 -0.00079886698 -0.00044494388 -23.019591 0 Loop time of 2.28875 on 1 procs for 687 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 = -23.0180795169 -23.019590532 -23.019590532 Force two-norm initial, final = 0.240734 1.42965e-06 Force max component initial, final = 0.22736 8.26884e-07 Final line search alpha, max atom move = 1 8.26884e-07 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8582 | 1.8582 | 1.8582 | 0.0 | 81.19 Neigh | 0.055201 | 0.055201 | 0.055201 | 0.0 | 2.41 Comm | 0.13083 | 0.13083 | 0.13083 | 0.0 | 5.72 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.04 Other | | 0.2434 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 640139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640139 -23.000473 -23.000473 91.733661 18.753201 -9.5864978 266.03428 -23.000473 0 640200 -23.002524 -23.002524 -1.0049886 4.7914374 -17.908309 10.101906 -23.002524 0 640300 -23.002591 -23.002591 -0.12644519 -0.31909528 -0.90494591 0.84470561 -23.002591 0 640400 -23.002592 -23.002592 0.63535621 0.21268294 1.2067773 0.48660842 -23.002592 0 640500 -23.002592 -23.002592 0.11800282 0.18225779 0.065446152 0.1063045 -23.002592 0 640600 -23.002592 -23.002592 -0.017554075 -0.027229446 -0.011913037 -0.013519742 -23.002592 0 640700 -23.002592 -23.002592 0.00018750121 2.2878258e-05 0.00050683458 3.2790804e-05 -23.002592 0 640800 -23.002592 -23.002592 -6.4162651e-07 -4.5708166e-06 4.6183162e-07 2.1841055e-06 -23.002592 0 640900 -23.002592 -23.002592 -2.5174819e-06 -2.8968034e-06 -3.095751e-06 -1.5598914e-06 -23.002592 0 641000 -23.002592 -23.002592 1.2036421e-07 -2.9433954e-07 -3.5727484e-07 1.012707e-06 -23.002592 0 641100 -23.002592 -23.002592 1.3456163e-06 1.9855111e-06 9.0630429e-07 1.1450334e-06 -23.002592 0 641200 -23.002592 -23.002592 7.3105257e-10 8.8970018e-10 -1.0557357e-09 2.3591933e-09 -23.002592 0 641249 -23.002592 -23.002592 -3.4634931e-08 -5.5336741e-08 -1.1904592e-08 -3.666346e-08 -23.002592 0 Loop time of 3.67397 on 1 procs for 1110 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 = -23.0004729171 -23.0025922532 -23.0025922532 Force two-norm initial, final = 0.288596 7.3761e-11 Force max component initial, final = 0.275353 5.73115e-11 Final line search alpha, max atom move = 1 5.73115e-11 Iterations, force evaluations = 1110 2219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0285 | 3.0285 | 3.0285 | 0.0 | 82.43 Neigh | 0.1253 | 0.1253 | 0.1253 | 0.0 | 3.41 Comm | 0.13663 | 0.13663 | 0.13663 | 0.0 | 3.72 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.01 Modify | 0.0013876 | 0.0013876 | 0.0013876 | 0.0 | 0.04 Other | | 0.3818 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 641249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641249 -22.98281 -22.98281 95.318174 6.6123517 -3.9159129 283.25808 -22.98281 0 641300 -22.985034 -22.985034 -4.7244616 15.142608 -24.103054 -5.2129386 -22.985034 0 641400 -22.985137 -22.985137 0.035054837 0.037602511 0.20899113 -0.14142913 -22.985137 0 641500 -22.985137 -22.985137 0.2137087 0.059750088 0.22236571 0.3590103 -22.985137 0 641600 -22.985138 -22.985138 -0.0067856801 -0.0063622484 -0.016856722 0.0028619306 -22.985138 0 641700 -22.985138 -22.985138 -0.0043811356 -0.0024403748 0.0013877081 -0.01209074 -22.985138 0 641800 -22.985138 -22.985138 -0.00048092182 -5.0946236e-05 0.00064036415 -0.0020321834 -22.985138 0 641900 -22.985138 -22.985138 1.4534842e-05 0.00064518417 0.00093225045 -0.0015338301 -22.985138 0 641955 -22.985138 -22.985138 -8.167986e-05 -9.5442428e-05 -6.9884369e-05 -7.9712783e-05 -22.985138 0 Loop time of 2.33016 on 1 procs for 706 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 = -22.982809846 -22.985137517 -22.985137517 Force two-norm initial, final = 0.306279 5.14303e-07 Force max component initial, final = 0.293335 1.00497e-07 Final line search alpha, max atom move = 1 1.00497e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8952 | 1.8952 | 1.8952 | 0.0 | 81.33 Neigh | 0.070786 | 0.070786 | 0.070786 | 0.0 | 3.04 Comm | 0.093235 | 0.093235 | 0.093235 | 0.0 | 4.00 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.04 Other | | 0.2699 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641955 -22.966336 -22.966336 91.184924 -2.2634555 -1.1144902 276.93272 -22.966336 0 642000 -22.968445 -22.968445 -3.5122952 -7.1885127 -2.8466791 -0.50169394 -22.968445 0 642100 -22.968524 -22.968524 -1.7425496 -0.42489472 1.1517756 -5.9545297 -22.968524 0 642200 -22.968526 -22.968526 0.82988295 1.0111507 -0.045453983 1.5239521 -22.968526 0 642300 -22.968526 -22.968526 -0.072908097 -0.18043759 0.14306256 -0.18134926 -22.968526 0 642400 -22.968527 -22.968527 0.23003066 0.16159513 0.29824751 0.23024935 -22.968527 0 642500 -22.968527 -22.968527 0.037849824 -0.087348803 0.12864075 0.072257531 -22.968527 0 642600 -22.968527 -22.968527 0.02381944 0.068840237 -0.03426214 0.036880222 -22.968527 0 642700 -22.968527 -22.968527 0.021601163 0.017854399 0.033638439 0.013310652 -22.968527 0 642800 -22.968527 -22.968527 0.0029127532 0.0020009321 0.0038398297 0.0028974978 -22.968527 0 642900 -22.968527 -22.968527 0.00055921894 0.00017805478 0.00041721025 0.0010823918 -22.968527 0 642995 -22.968527 -22.968527 -0.00028983235 -0.00019010187 -0.00037706824 -0.00030232693 -22.968527 0 Loop time of 3.55068 on 1 procs for 1040 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 = -22.966336413 -22.968526531 -22.968526531 Force two-norm initial, final = 0.299188 5.75291e-07 Force max component initial, final = 0.286951 3.9091e-07 Final line search alpha, max atom move = 1 3.9091e-07 Iterations, force evaluations = 1040 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8281 | 2.8281 | 2.8281 | 0.0 | 79.65 Neigh | 0.12768 | 0.12768 | 0.12768 | 0.0 | 3.60 Comm | 0.14016 | 0.14016 | 0.14016 | 0.0 | 3.95 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0013609 | 0.0013609 | 0.0013609 | 0.0 | 0.04 Other | | 0.4531 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 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 : 642995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642995 -22.951577 -22.951577 83.897506 -7.1562903 1.1238075 257.725 -22.951577 0 643000 -22.952759 -22.952759 -151.48385 -140.575 -126.45437 -187.42219 -22.952759 0 643100 -22.953444 -22.953444 0.6401053 0.53667617 0.61636003 0.76727971 -22.953444 0 643200 -22.95345 -22.95345 0.26322139 0.14919063 0.46462143 0.17585211 -22.95345 0 643300 -22.95345 -22.95345 0.11480771 0.013386216 0.16955998 0.16147692 -22.95345 0 643400 -22.95345 -22.95345 0.064398513 0.17177191 0.1757148 -0.15429117 -22.95345 0 643500 -22.95345 -22.95345 -0.00017902053 -0.00055202372 0.00042137238 -0.00040641026 -22.95345 0 643600 -22.95345 -22.95345 -5.9848607e-07 -1.1227668e-08 -1.6020064e-06 -1.8222415e-07 -22.95345 0 643700 -22.95345 -22.95345 1.4477011e-10 -1.6653328e-08 1.4767596e-08 2.3200423e-09 -22.95345 0 643706 -22.95345 -22.95345 3.300114e-10 6.2220693e-09 -5.2230273e-09 -9.007812e-12 -22.95345 0 Loop time of 2.41915 on 1 procs for 711 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9515765523 -22.9534503802 -22.9534503802 Force two-norm initial, final = 0.278289 5.59914e-11 Force max component initial, final = 0.267202 1.18132e-11 Final line search alpha, max atom move = 0.5 5.90658e-12 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0294 | 2.0294 | 2.0294 | 0.0 | 83.89 Neigh | 0.072446 | 0.072446 | 0.072446 | 0.0 | 2.99 Comm | 0.10151 | 0.10151 | 0.10151 | 0.0 | 4.20 Output | 0.015721 | 0.015721 | 0.015721 | 0.0 | 0.65 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.04 Other | | 0.1992 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59614 ave 59614 max 59614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59614 Ave neighs/atom = 513.914 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 : 643706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643706 -22.950491 -22.950491 15.294297 3.7308281 -4.461566 46.613629 -22.950491 0 643800 -22.950557 -22.950557 0.42018656 0.30211246 0.36305233 0.5953949 -22.950557 0 643900 -22.950558 -22.950558 0.34370072 0.33717163 0.53194567 0.16198487 -22.950558 0 644000 -22.950558 -22.950558 0.59635233 0.83398637 0.16571988 0.78935074 -22.950558 0 644100 -22.950559 -22.950559 0.047460128 0.021762048 0.067270416 0.053347921 -22.950559 0 644200 -22.950559 -22.950559 -0.00032711047 -0.051818639 0.036525541 0.014311766 -22.950559 0 644300 -22.950559 -22.950559 2.6878999e-05 -0.00066568279 -0.00050617357 0.0012524934 -22.950559 0 644355 -22.950559 -22.950559 0.00047058547 0.00063004868 0.00038572449 0.00039598324 -22.950559 0 Loop time of 2.06598 on 1 procs for 649 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 = -22.9504908751 -22.9505589316 -22.9505589316 Force two-norm initial, final = 0.0506353 1.14442e-06 Force max component initial, final = 0.0483542 6.53645e-07 Final line search alpha, max atom move = 1 6.53645e-07 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8062 | 1.8062 | 1.8062 | 0.0 | 87.43 Neigh | 0.043065 | 0.043065 | 0.043065 | 0.0 | 2.08 Comm | 0.049282 | 0.049282 | 0.049282 | 0.0 | 2.39 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.04 Other | | 0.1665 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59622 ave 59622 max 59622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59622 Ave neighs/atom = 513.983 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 : 644355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644355 -22.935849 -22.935849 74.877395 -8.5276889 1.0462627 232.11361 -22.935849 0 644400 -22.937296 -22.937296 2.8011345 1.49994 0.091704121 6.8117593 -22.937296 0 644500 -22.937356 -22.937356 0.09394444 0.53951019 -0.20261619 -0.055060676 -22.937356 0 644600 -22.937357 -22.937357 -0.21927317 -0.12488317 -0.037083965 -0.49585237 -22.937357 0 644700 -22.937357 -22.937357 -0.010431336 0.024003807 -0.034872154 -0.02042566 -22.937357 0 644761 -22.937357 -22.937357 -0.00017129231 -9.6463386e-06 -0.0019849348 0.0014807042 -22.937357 0 Loop time of 1.39333 on 1 procs for 406 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 = -22.9358485784 -22.9373568553 -22.9373568553 Force two-norm initial, final = 0.250471 6.54863e-06 Force max component initial, final = 0.240808 2.06023e-06 Final line search alpha, max atom move = 1 2.06023e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1841 | 1.1841 | 1.1841 | 0.0 | 84.98 Neigh | 0.058506 | 0.058506 | 0.058506 | 0.0 | 4.20 Comm | 0.05386 | 0.05386 | 0.05386 | 0.0 | 3.87 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.04 Other | | 0.09626 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59542 ave 59542 max 59542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59542 Ave neighs/atom = 513.293 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 : 644761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644761 -22.92503 -22.92503 62.756634 -11.526144 1.2361855 198.55986 -22.92503 0 644800 -22.926074 -22.926074 -1.655854 0.015487277 -2.3425924 -2.6404567 -22.926074 0 644900 -22.926145 -22.926145 -0.84635386 -0.98449912 -0.77092018 -0.78364228 -22.926145 0 645000 -22.926146 -22.926146 -0.59102348 -0.61811442 -0.32028106 -0.83467495 -22.926146 0 645100 -22.926146 -22.926146 -0.22624639 -0.18669892 -0.29368883 -0.19835141 -22.926146 0 645200 -22.926146 -22.926146 -0.0034888238 0.0054601945 -0.0056425549 -0.010284111 -22.926146 0 645300 -22.926146 -22.926146 -0.0010161512 0.0014292761 -0.0016797055 -0.0027980244 -22.926146 0 645400 -22.926146 -22.926146 -2.0861894e-05 6.966524e-05 -3.8576288e-05 -9.3674634e-05 -22.926146 0 645467 -22.926146 -22.926146 7.8766175e-09 1.4950329e-08 5.1721275e-09 3.5073962e-09 -22.926146 0 Loop time of 2.36445 on 1 procs for 706 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9250295766 -22.9261459805 -22.9261459805 Force two-norm initial, final = 0.214433 1.39112e-09 Force max component initial, final = 0.206103 2.7318e-10 Final line search alpha, max atom move = 0.5 1.3659e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0148 | 2.0148 | 2.0148 | 0.0 | 85.21 Neigh | 0.067297 | 0.067297 | 0.067297 | 0.0 | 2.85 Comm | 0.087145 | 0.087145 | 0.087145 | 0.0 | 3.69 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.04 Other | | 0.194 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 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 : 645467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645467 -22.916092 -22.916092 51.909039 -11.880282 2.1126112 165.49479 -22.916092 0 645500 -22.916835 -22.916835 -0.38162295 -2.350132 -16.892526 18.097789 -22.916835 0 645600 -22.916875 -22.916875 -1.3220122 -2.2825137 -1.3470583 -0.33646467 -22.916875 0 645700 -22.916875 -22.916875 0.017712243 0.076422928 -0.06997216 0.046685959 -22.916875 0 645800 -22.916875 -22.916875 0.00028932941 -0.0054403008 -0.00065606959 0.0069643586 -22.916875 0 645877 -22.916875 -22.916875 0.00023439704 -0.00028148238 0.00018138403 0.00080328947 -22.916875 0 Loop time of 1.40691 on 1 procs for 410 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 = -22.91609204 -22.9168752948 -22.9168752948 Force two-norm initial, final = 0.17882 1.01812e-06 Force max component initial, final = 0.171858 8.34178e-07 Final line search alpha, max atom move = 1 8.34178e-07 Iterations, force evaluations = 410 819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1566 | 1.1566 | 1.1566 | 0.0 | 82.21 Neigh | 0.047204 | 0.047204 | 0.047204 | 0.0 | 3.36 Comm | 0.057296 | 0.057296 | 0.057296 | 0.0 | 4.07 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.04 Other | | 0.1452 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 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 : 645877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645877 -22.908948 -22.908948 41.49424 -10.255768 1.6976766 133.04081 -22.908948 0 645900 -22.909413 -22.909413 -1.9775395 -2.1286193 -3.5111147 -0.29288465 -22.909413 0 646000 -22.909459 -22.909459 -0.76428284 -1.62558 0.36193928 -1.0292078 -22.909459 0 646100 -22.90946 -22.90946 -0.053710761 -0.10533726 0.1868408 -0.24263583 -22.90946 0 646200 -22.90946 -22.90946 -0.0097633377 -0.015400048 -0.085675171 0.071785206 -22.90946 0 646300 -22.90946 -22.90946 -0.00088618047 0.0051086156 -0.0013152382 -0.0064519189 -22.90946 0 646400 -22.90946 -22.90946 0.00064215717 -0.00035614176 0.0018098252 0.00047278809 -22.90946 0 646500 -22.90946 -22.90946 2.6166789e-05 6.4209965e-05 -2.5773966e-05 4.0064369e-05 -22.90946 0 646597 -22.90946 -22.90946 -3.6139726e-09 -1.4577407e-08 -9.8005256e-11 3.8334949e-09 -22.90946 0 Loop time of 2.41617 on 1 procs for 720 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9089480597 -22.9094598802 -22.9094598802 Force two-norm initial, final = 0.143753 9.5181e-10 Force max component initial, final = 0.138209 1.81008e-10 Final line search alpha, max atom move = 0.5 9.05038e-11 Iterations, force evaluations = 720 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0639 | 2.0639 | 2.0639 | 0.0 | 85.42 Neigh | 0.043417 | 0.043417 | 0.043417 | 0.0 | 1.80 Comm | 0.047229 | 0.047229 | 0.047229 | 0.0 | 1.95 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.04 Other | | 0.2604 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59484 ave 59484 max 59484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59484 Ave neighs/atom = 512.793 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 : 646597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646597 -22.903516 -22.903516 30.86102 -9.8990231 1.7266968 100.75539 -22.903516 0 646600 -22.903556 -22.903556 34.266186 11.3026 3.7942215 87.701736 -22.903556 0 646700 -22.903813 -22.903813 0.94676994 -0.46259342 2.1858942 1.1170091 -22.903813 0 646800 -22.903814 -22.903814 0.19283726 0.43652129 -0.0055792922 0.1475698 -22.903814 0 646900 -22.903815 -22.903815 0.17822624 0.16803893 0.32103278 0.045607022 -22.903815 0 647000 -22.903815 -22.903815 0.077933962 -0.21508907 0.20205596 0.246835 -22.903815 0 647100 -22.903815 -22.903815 0.019491322 0.038303015 0.019628029 0.0005429217 -22.903815 0 647200 -22.903815 -22.903815 -0.0040654481 9.5381802e-05 -0.0055326669 -0.0067590591 -22.903815 0 647300 -22.903815 -22.903815 -0.00061689624 -0.0007214015 -0.00087667009 -0.00025261713 -22.903815 0 647303 -22.903815 -22.903815 2.0352277e-06 -9.4361569e-06 7.2263716e-06 8.3154683e-06 -22.903815 0 Loop time of 2.38034 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9035158329 -22.9038151611 -22.9038151611 Force two-norm initial, final = 0.109073 1.17777e-06 Force max component initial, final = 0.104702 2.50834e-07 Final line search alpha, max atom move = 0.5 1.25417e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0019 | 2.0019 | 2.0019 | 0.0 | 84.10 Neigh | 0.036252 | 0.036252 | 0.036252 | 0.0 | 1.52 Comm | 0.070324 | 0.070324 | 0.070324 | 0.0 | 2.95 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.04 Other | | 0.2706 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59516 ave 59516 max 59516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59516 Ave neighs/atom = 513.069 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 : 647303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647303 -22.899719 -22.899719 21.274127 -6.6711389 0.11668581 70.376835 -22.899719 0 647400 -22.899867 -22.899867 0.37158327 0.21571036 0.34556062 0.55347883 -22.899867 0 647500 -22.899867 -22.899867 0.0050016284 0.0045504942 0.0041849512 0.0062694399 -22.899867 0 647600 -22.899867 -22.899867 0.0012325842 0.00062189053 0.0036351665 -0.00055930441 -22.899867 0 647700 -22.899867 -22.899867 6.583689e-06 -8.3528422e-06 3.7458291e-05 -9.3543814e-06 -22.899867 0 647800 -22.899867 -22.899867 1.2011069e-07 7.8441539e-07 -2.5510331e-07 -1.6898001e-07 -22.899867 0 647900 -22.899867 -22.899867 2.3926751e-08 -1.4866382e-08 2.5683153e-09 8.407832e-08 -22.899867 0 648000 -22.899867 -22.899867 5.8537138e-10 4.9358074e-10 -2.2730642e-10 1.4898398e-09 -22.899867 0 648027 -22.899867 -22.899867 -1.0075116e-09 -2.254778e-09 -1.6454363e-09 8.7767941e-10 -22.899867 0 Loop time of 2.39502 on 1 procs for 724 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 = -22.8997190433 -22.8998669492 -22.8998669492 Force two-norm initial, final = 0.0761316 3.29618e-12 Force max component initial, final = 0.0731514 2.3441e-12 Final line search alpha, max atom move = 1 2.3441e-12 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1103 | 2.1103 | 2.1103 | 0.0 | 88.11 Neigh | 0.012123 | 0.012123 | 0.012123 | 0.0 | 0.51 Comm | 0.089555 | 0.089555 | 0.089555 | 0.0 | 3.74 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.04 Other | | 0.1819 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59524 ave 59524 max 59524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59524 Ave neighs/atom = 513.138 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 : 648027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648027 -22.897496 -22.897496 12.502496 -3.7168443 0.54878785 40.675545 -22.897496 0 648100 -22.897547 -22.897547 1.9332627 -0.89444414 4.056119 2.6381132 -22.897547 0 648200 -22.897547 -22.897547 -0.0054882578 -0.0079028149 -0.0046027969 -0.0039591615 -22.897547 0 648300 -22.897547 -22.897547 0.00090273571 0.002965153 0.0022664212 -0.0025233671 -22.897547 0 648382 -22.897547 -22.897547 1.895927e-08 9.6571521e-08 -1.5660725e-08 -2.4032987e-08 -22.897547 0 Loop time of 1.17387 on 1 procs for 355 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.897496171 -22.8975471975 -22.8975471975 Force two-norm initial, final = 0.0440112 1.31379e-08 Force max component initial, final = 0.0422864 2.92454e-09 Final line search alpha, max atom move = 0.5 1.46227e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0199 | 1.0199 | 1.0199 | 0.0 | 86.88 Neigh | 0.0037501 | 0.0037501 | 0.0037501 | 0.0 | 0.32 Comm | 0.03308 | 0.03308 | 0.03308 | 0.0 | 2.82 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.04 Other | | 0.1166 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59544 ave 59544 max 59544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59544 Ave neighs/atom = 513.31 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 : 648382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648382 -22.896827 -22.896827 4.4201101 0.13990964 0.72428912 12.396132 -22.896827 0 648400 -22.896832 -22.896832 0.58104229 0.71991652 -0.088013069 1.1112234 -22.896832 0 648500 -22.896832 -22.896832 0.00018337174 0.0086617262 0.017524271 -0.025635882 -22.896832 0 648600 -22.896832 -22.896832 -1.4842186e-05 -5.2473593e-05 2.5354011e-05 -1.7406977e-05 -22.896832 0 648700 -22.896832 -22.896832 6.0753852e-05 5.6706142e-05 4.7959247e-05 7.7596166e-05 -22.896832 0 648737 -22.896832 -22.896832 -2.8619708e-09 6.9601867e-08 -1.5772586e-07 7.9538083e-08 -22.896832 0 Loop time of 1.17646 on 1 procs for 355 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.8968272803 -22.8968322342 -22.8968322342 Force two-norm initial, final = 0.0133976 1.05411e-09 Force max component initial, final = 0.0128884 2.08163e-10 Final line search alpha, max atom move = 0.5 1.04081e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99105 | 0.99105 | 0.99105 | 0.0 | 84.24 Neigh | 0.0046418 | 0.0046418 | 0.0046418 | 0.0 | 0.39 Comm | 0.060913 | 0.060913 | 0.060913 | 0.0 | 5.18 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.04 Other | | 0.1193 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 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 : 648737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648737 -22.897706 -22.897706 -4.4774886 1.4375043 -0.52188747 -14.348083 -22.897706 0 648800 -22.897713 -22.897713 0.37985737 1.3837934 -0.65811377 0.41389245 -22.897713 0 648900 -22.897713 -22.897713 0.0089715073 0.021594903 0.0097578806 -0.0044382622 -22.897713 0 649000 -22.897713 -22.897713 0.00088604912 0.00034855873 0.0021422401 0.00016734849 -22.897713 0 649100 -22.897713 -22.897713 -2.5018981e-06 -3.2341506e-05 2.661091e-05 -1.7750981e-06 -22.897713 0 649200 -22.897713 -22.897713 -1.3171016e-06 -5.2047868e-06 2.2460532e-06 -9.9257133e-07 -22.897713 0 649300 -22.897713 -22.897713 -2.5542031e-06 -4.0589811e-06 2.1383459e-06 -5.7419741e-06 -22.897713 0 649311 -22.897713 -22.897713 1.642851e-06 2.2643796e-06 1.2697282e-06 1.3944453e-06 -22.897713 0 Loop time of 1.92155 on 1 procs for 574 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 = -22.8977058132 -22.8977127163 -22.8977127163 Force two-norm initial, final = 0.0155833 3.76095e-09 Force max component initial, final = 0.0149184 2.35428e-09 Final line search alpha, max atom move = 1 2.35428e-09 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6475 | 1.6475 | 1.6475 | 0.0 | 85.74 Neigh | 0.002799 | 0.002799 | 0.002799 | 0.0 | 0.15 Comm | 0.090214 | 0.090214 | 0.090214 | 0.0 | 4.69 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.04 Other | | 0.1801 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59544 ave 59544 max 59544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59544 Ave neighs/atom = 513.31 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649311 -22.900128 -22.900128 -12.982365 3.7576442 -0.62112431 -42.083615 -22.900128 0 649400 -22.900184 -22.900184 0.58725039 2.3840872 -0.084633145 -0.53770294 -22.900184 0 649500 -22.900184 -22.900184 0.0092357075 0.022323242 -0.0022307692 0.0076146497 -22.900184 0 649600 -22.900184 -22.900184 0.029864029 -0.0062836933 0.027271474 0.068604308 -22.900184 0 649700 -22.900184 -22.900184 -0.0012447633 -0.04278638 0.044617615 -0.0055655248 -22.900184 0 649800 -22.900184 -22.900184 0.0063516456 0.022215688 -0.0071747424 0.0040139918 -22.900184 0 649900 -22.900184 -22.900184 0.0012520053 0.00025847491 0.0018641878 0.0016333533 -22.900184 0 650000 -22.900184 -22.900184 -1.5976438e-05 2.8222668e-06 -3.1144053e-06 -4.7637176e-05 -22.900184 0 650017 -22.900184 -22.900184 -9.5681672e-09 7.5650832e-07 -9.0829291e-07 1.2308008e-07 -22.900184 0 Loop time of 2.35326 on 1 procs for 706 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.900127783 -22.9001843422 -22.9001843422 Force two-norm initial, final = 0.0454911 1.89263e-08 Force max component initial, final = 0.0437546 4.78833e-09 Final line search alpha, max atom move = 0.5 2.39416e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.974 | 1.974 | 1.974 | 0.0 | 83.88 Neigh | 0.038549 | 0.038549 | 0.038549 | 0.0 | 1.64 Comm | 0.089167 | 0.089167 | 0.089167 | 0.0 | 3.79 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.04 Other | | 0.2505 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59544 ave 59544 max 59544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59544 Ave neighs/atom = 513.31 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 : 650017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650017 -22.904134 -22.904134 -21.217408 5.4236359 -0.5230191 -68.55284 -22.904134 0 650100 -22.904286 -22.904286 -0.14216172 0.77420866 -1.8764402 0.67574635 -22.904286 0 650200 -22.904287 -22.904287 0.0010300449 -0.0010445465 -0.00079827548 0.0049329566 -22.904287 0 650300 -22.904287 -22.904287 -2.1291418e-06 0.00015281362 -0.00028747827 0.00012827722 -22.904287 0 650366 -22.904287 -22.904287 -3.9743309e-07 5.7322711e-07 2.2826675e-06 -4.0481939e-06 -22.904287 0 Loop time of 1.20384 on 1 procs for 349 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 = -22.9041336273 -22.9042867641 -22.9042867641 Force two-norm initial, final = 0.0740466 6.83182e-09 Force max component initial, final = 0.0712671 4.20846e-09 Final line search alpha, max atom move = 1 4.20846e-09 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98066 | 0.98066 | 0.98066 | 0.0 | 81.46 Neigh | 0.012011 | 0.012011 | 0.012011 | 0.0 | 1.00 Comm | 0.052735 | 0.052735 | 0.052735 | 0.0 | 4.38 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.04 Other | | 0.1579 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59536 ave 59536 max 59536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59536 Ave neighs/atom = 513.241 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 : 650366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650366 -22.909787 -22.909787 -29.432324 7.7737186 -1.4607499 -94.60994 -22.909787 0 650400 -22.910067 -22.910067 -1.4331934 0.18770788 -4.33864 -0.14864811 -22.910067 0 650500 -22.910084 -22.910084 -0.23570478 -0.16615226 -0.18511195 -0.35585012 -22.910084 0 650600 -22.910084 -22.910084 -0.080678135 -0.033318952 -0.13359881 -0.075116645 -22.910084 0 650700 -22.910084 -22.910084 0.008992384 0.027305382 -0.0072071689 0.0068789386 -22.910084 0 650800 -22.910084 -22.910084 -0.0022176822 -0.00073142023 -0.0031236631 -0.0027979633 -22.910084 0 650900 -22.910084 -22.910084 -4.3702702e-05 -7.1764616e-05 -3.0131739e-05 -2.9211752e-05 -22.910084 0 650920 -22.910084 -22.910084 -2.4833717e-06 -8.4872195e-06 -1.1280336e-05 1.231744e-05 -22.910084 0 Loop time of 1.85303 on 1 procs for 554 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 = -22.9097866681 -22.9100844272 -22.9100844272 Force two-norm initial, final = 0.102236 2.1482e-08 Force max component initial, final = 0.0983382 1.28028e-08 Final line search alpha, max atom move = 1 1.28028e-08 Iterations, force evaluations = 554 1107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6018 | 1.6018 | 1.6018 | 0.0 | 86.44 Neigh | 0.036243 | 0.036243 | 0.036243 | 0.0 | 1.96 Comm | 0.045166 | 0.045166 | 0.045166 | 0.0 | 2.44 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.04 Other | | 0.1689 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59480 ave 59480 max 59480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59480 Ave neighs/atom = 512.759 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 : 650920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650920 -22.917169 -22.917169 -37.132095 9.394464 -1.311914 -119.47884 -22.917169 0 651000 -22.917646 -22.917646 3.0046952 2.3340404 4.7661324 1.9139128 -22.917646 0 651100 -22.917655 -22.917655 -0.69580019 -1.0503979 -1.0599707 0.02296805 -22.917655 0 651200 -22.917657 -22.917657 -0.53763089 0.22411276 -1.0710613 -0.76594408 -22.917657 0 651300 -22.917658 -22.917658 0.017564996 0.33037712 -0.41908058 0.14139844 -22.917658 0 651400 -22.917658 -22.917658 -0.010076323 0.013251027 -0.0016006696 -0.041879325 -22.917658 0 651500 -22.917658 -22.917658 -0.003031577 -0.00045107128 -0.0051409135 -0.0035027463 -22.917658 0 651600 -22.917658 -22.917658 -0.00026511051 -0.00018546539 -0.00039723666 -0.00021262948 -22.917658 0 651626 -22.917658 -22.917658 -8.480132e-08 4.2138972e-06 -4.0304473e-06 -4.3785383e-07 -22.917658 0 Loop time of 2.31405 on 1 procs for 706 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.917168592 -22.9176576938 -22.9176576938 Force two-norm initial, final = 0.129142 5.51488e-08 Force max component initial, final = 0.124156 1.1371e-08 Final line search alpha, max atom move = 0.5 5.6855e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9367 | 1.9367 | 1.9367 | 0.0 | 83.69 Neigh | 0.036712 | 0.036712 | 0.036712 | 0.0 | 1.59 Comm | 0.089474 | 0.089474 | 0.089474 | 0.0 | 3.87 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.04 Other | | 0.2501 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 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 : 651626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651626 -22.926361 -22.926361 -46.090899 9.13045 -1.9814747 -145.42167 -22.926361 0 651700 -22.927089 -22.927089 -1.3073612 -0.89953043 -1.4261251 -1.5964281 -22.927089 0 651800 -22.927095 -22.927095 0.042499422 -0.047467509 0.3564071 -0.18144132 -22.927095 0 651900 -22.927095 -22.927095 0.077482747 -0.25477369 0.68268487 -0.19546294 -22.927095 0 652000 -22.927096 -22.927096 -0.20098447 -0.19237163 -0.28745131 -0.12313048 -22.927096 0 652100 -22.927096 -22.927096 -0.036426463 -0.028636265 -0.042648311 -0.037994812 -22.927096 0 652200 -22.927096 -22.927096 0.0016468157 -0.00067601784 0.0082495454 -0.0026330804 -22.927096 0 652300 -22.927096 -22.927096 -2.6340899e-05 -0.00020758731 -0.00011600053 0.00024456515 -22.927096 0 652341 -22.927096 -22.927096 -1.0471511e-06 -6.7063172e-06 -4.6928507e-06 8.2577145e-06 -22.927096 0 Loop time of 2.42365 on 1 procs for 715 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9263609458 -22.9270955282 -22.9270955282 Force two-norm initial, final = 0.156995 1.97684e-07 Force max component initial, final = 0.151067 4.12533e-08 Final line search alpha, max atom move = 0.5 2.06267e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9959 | 1.9959 | 1.9959 | 0.0 | 82.35 Neigh | 0.028939 | 0.028939 | 0.028939 | 0.0 | 1.19 Comm | 0.12775 | 0.12775 | 0.12775 | 0.0 | 5.27 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.04 Other | | 0.27 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59480 ave 59480 max 59480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59480 Ave neighs/atom = 512.759 Neighbor list builds = 25 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 : 652341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652341 -22.937449 -22.937449 -54.103559 9.0133169 -1.6780274 -169.64597 -22.937449 0 652400 -22.938444 -22.938444 17.777589 27.971052 1.5751404 23.786574 -22.938444 0 652500 -22.938471 -22.938471 1.9284813 1.8052265 3.2651053 0.71511204 -22.938471 0 652600 -22.938473 -22.938473 -0.35500801 -0.57879234 -1.0290639 0.54283225 -22.938473 0 652700 -22.938473 -22.938473 0.21937008 1.349229 -0.56867513 -0.12244358 -22.938473 0 652800 -22.938473 -22.938473 0.0012161399 -0.0004735995 0.0016976136 0.0024244056 -22.938473 0 652900 -22.938473 -22.938473 0.001011453 0.00061413455 0.0011988254 0.001221399 -22.938473 0 653000 -22.938473 -22.938473 1.5804481e-06 -2.5367511e-06 1.197008e-06 6.0810873e-06 -22.938473 0 653047 -22.938473 -22.938473 2.8155077e-09 3.7147214e-09 -5.1133405e-09 9.8451422e-09 -22.938473 0 Loop time of 2.4417 on 1 procs for 706 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9374492729 -22.9384731507 -22.9384731507 Force two-norm initial, final = 0.183099 1.25564e-09 Force max component initial, final = 0.176163 2.77559e-10 Final line search alpha, max atom move = 0.5 1.38779e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9048 | 1.9048 | 1.9048 | 0.0 | 78.01 Neigh | 0.083385 | 0.083385 | 0.083385 | 0.0 | 3.42 Comm | 0.10608 | 0.10608 | 0.10608 | 0.0 | 4.34 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.04 Other | | 0.3463 | | | 14.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 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 : 653047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653047 -22.950485 -22.950485 -62.063665 7.4964 -1.3463992 -192.341 -22.950485 0 653100 -22.951789 -22.951789 -0.0087000347 0.70054537 2.8363081 -3.5629536 -22.951789 0 653200 -22.951831 -22.951831 0.11787699 0.5903878 0.075379929 -0.31213675 -22.951831 0 653300 -22.951832 -22.951832 -0.41032808 -0.6023106 -0.34086647 -0.28780716 -22.951832 0 653400 -22.951832 -22.951832 0.00013314987 -0.013393844 0.0069664916 0.006826802 -22.951832 0 653500 -22.951832 -22.951832 -0.00133772 -0.00059797682 -0.0020470339 -0.0013681491 -22.951832 0 653600 -22.951832 -22.951832 -9.594198e-05 -2.5332553e-05 -0.00013828619 -0.0001242072 -22.951832 0 653700 -22.951832 -22.951832 8.946696e-06 -1.3651638e-05 5.3267074e-05 -1.2775348e-05 -22.951832 0 653758 -22.951832 -22.951832 1.1745162e-09 -4.7649891e-08 2.0529074e-07 -1.541173e-07 -22.951832 0 Loop time of 2.45442 on 1 procs for 711 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9504846033 -22.9518324976 -22.9518324976 Force two-norm initial, final = 0.207541 1.60585e-09 Force max component initial, final = 0.199638 3.25509e-10 Final line search alpha, max atom move = 0.5 1.62755e-10 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1086 | 2.1086 | 2.1086 | 0.0 | 85.91 Neigh | 0.068304 | 0.068304 | 0.068304 | 0.0 | 2.78 Comm | 0.0848 | 0.0848 | 0.0848 | 0.0 | 3.46 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.04 Other | | 0.1917 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 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 : 653758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653758 -22.965451 -22.965451 -69.251635 5.0061773 0.11771474 -212.8788 -22.965451 0 653800 -22.967043 -22.967043 -5.1915101 2.7094143 -11.013279 -7.270665 -22.967043 0 653900 -22.967129 -22.967129 0.17644161 0.31830628 -0.50006293 0.71108148 -22.967129 0 654000 -22.96713 -22.96713 0.28445809 0.40236977 -0.047207046 0.49821156 -22.96713 0 654100 -22.96713 -22.96713 0.033577658 0.11303976 0.025991651 -0.038298439 -22.96713 0 654200 -22.967131 -22.967131 0.014186318 0.045635533 -0.028239621 0.025163042 -22.967131 0 654300 -22.967131 -22.967131 -0.029609114 -0.071004118 -0.0074438443 -0.010379379 -22.967131 0 654400 -22.967131 -22.967131 0.017133163 0.015165622 0.021867185 0.014366683 -22.967131 0 654500 -22.967131 -22.967131 3.4626154e-05 0.0019992963 -0.001885567 -9.8507716e-06 -22.967131 0 654600 -22.967131 -22.967131 0.0011308367 -0.00024943758 0.0023825016 0.0012594462 -22.967131 0 654700 -22.967131 -22.967131 0.00024789771 0.00034993913 0.00028411877 0.00010963524 -22.967131 0 654800 -22.967131 -22.967131 -2.0793514e-05 -0.00014044601 0.0001817658 -0.00010370033 -22.967131 0 654900 -22.967131 -22.967131 -6.0719107e-06 2.6102404e-05 -2.6108038e-05 -1.8210098e-05 -22.967131 0 655000 -22.967131 -22.967131 -4.9607953e-09 -3.6584861e-09 -7.7410979e-09 -3.482802e-09 -22.967131 0 655028 -22.967131 -22.967131 -3.8948503e-08 -7.765217e-09 -6.2180434e-08 -4.6899858e-08 -22.967131 0 Loop time of 4.31711 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 = -22.9654509103 -22.9671305182 -22.9671305182 Force two-norm initial, final = 0.229636 8.13038e-11 Force max component initial, final = 0.220841 6.4474e-11 Final line search alpha, max atom move = 1 6.4474e-11 Iterations, force evaluations = 1270 2537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.617 | 3.617 | 3.617 | 0.0 | 83.78 Neigh | 0.079941 | 0.079941 | 0.079941 | 0.0 | 1.85 Comm | 0.16057 | 0.16057 | 0.16057 | 0.0 | 3.72 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.01 Modify | 0.0015931 | 0.0015931 | 0.0015931 | 0.0 | 0.04 Other | | 0.4576 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 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 : 655028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655028 -22.982109 -22.982109 -75.901129 -0.56167271 0.48012267 -227.62184 -22.982109 0 655100 -22.984039 -22.984039 -3.802743 1.1947694 -6.1077901 -6.4952083 -22.984039 0 655200 -22.984081 -22.984081 -0.12923388 -1.407938 -0.19744209 1.2176784 -22.984081 0 655300 -22.984082 -22.984082 0.37543605 1.0228496 -0.38793858 0.49139712 -22.984082 0 655400 -22.984082 -22.984082 0.1513665 -0.12125449 0.48426493 0.091089055 -22.984082 0 655500 -22.984082 -22.984082 0.00027904462 -3.3296996e-05 0.00062923349 0.00024119736 -22.984082 0 655600 -22.984082 -22.984082 5.7715553e-06 1.2403471e-05 -1.6287666e-06 6.539961e-06 -22.984082 0 655700 -22.984082 -22.984082 -2.1686908e-09 6.0062189e-10 -1.6441595e-08 9.3349011e-09 -22.984082 0 655791 -22.984082 -22.984082 5.2981527e-11 4.4023868e-11 1.2186316e-10 -6.9424467e-12 -22.984082 0 Loop time of 2.66018 on 1 procs for 763 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 = -22.9821094052 -22.9840822316 -22.9840822316 Force two-norm initial, final = 0.245625 6.44913e-13 Force max component initial, final = 0.236004 1.58932e-13 Final line search alpha, max atom move = 1 1.58932e-13 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1431 | 2.1431 | 2.1431 | 0.0 | 80.56 Neigh | 0.13051 | 0.13051 | 0.13051 | 0.0 | 4.91 Comm | 0.14089 | 0.14089 | 0.14089 | 0.0 | 5.30 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.04 Other | | 0.2445 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 64 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 : 655791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655791 -22.999931 -22.999931 -78.679969 -7.4362904 4.2145509 -232.81817 -22.999931 0 655800 -23.001419 -23.001419 46.402526 130.91345 93.870636 -85.576512 -23.001419 0 655900 -23.002031 -23.002031 -0.52918018 4.1089374 -5.6120411 -0.084436932 -23.002031 0 656000 -23.002042 -23.002042 -0.1429691 -0.0001847249 -0.3290323 -0.099690287 -23.002042 0 656100 -23.002042 -23.002042 -0.008492564 -0.012514139 -0.0033462548 -0.009617298 -23.002042 0 656200 -23.002042 -23.002042 0.0013792131 0.0014390357 0.0017083498 0.00099025385 -23.002042 0 656300 -23.002042 -23.002042 9.1686148e-05 7.0960657e-05 0.00071940049 -0.0005153027 -23.002042 0 656400 -23.002042 -23.002042 0.00022895631 0.00022751024 0.00046515365 -5.7949522e-06 -23.002042 0 656500 -23.002042 -23.002042 3.8349347e-07 -9.2970643e-06 -1.0132713e-05 2.0580258e-05 -23.002042 0 656501 -23.002042 -23.002042 3.8349347e-07 -9.2970643e-06 -1.0132713e-05 2.0580258e-05 -23.002042 0 Loop time of 2.46257 on 1 procs for 710 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9999306614 -23.0020424745 -23.0020424745 Force two-norm initial, final = 0.251614 7.02092e-08 Force max component initial, final = 0.241247 2.13269e-08 Final line search alpha, max atom move = 0.5 1.06634e-08 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9235 | 1.9235 | 1.9235 | 0.0 | 78.11 Neigh | 0.06233 | 0.06233 | 0.06233 | 0.0 | 2.53 Comm | 0.11655 | 0.11655 | 0.11655 | 0.0 | 4.73 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.04 Other | | 0.3591 | | | 14.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 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 : 656501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656501 -23.017822 -23.017822 -77.727885 -17.159044 8.8576098 -224.88222 -23.017822 0 656600 -23.019815 -23.019815 -8.918833 -6.7075157 -12.69748 -7.3515034 -23.019815 0 656700 -23.019826 -23.019826 0.39042288 0.41132742 0.55731732 0.20262389 -23.019826 0 656800 -23.019826 -23.019826 0.06478456 -0.035366663 0.19409394 0.0356264 -23.019826 0 656900 -23.019827 -23.019827 -0.057341658 -0.066782895 -0.038290184 -0.066951896 -23.019827 0 657000 -23.019827 -23.019827 -0.00042401206 -0.0005985337 -0.00022564634 -0.00044785613 -23.019827 0 657100 -23.019827 -23.019827 5.592224e-07 1.4328028e-05 -9.8289326e-06 -2.8214285e-06 -23.019827 0 657200 -23.019827 -23.019827 1.133139e-07 -6.0506132e-08 5.7635821e-07 -1.7591038e-07 -23.019827 0 657300 -23.019827 -23.019827 -7.4199833e-09 -3.8490051e-08 1.3629875e-08 2.6002262e-09 -23.019827 0 657400 -23.019827 -23.019827 -2.7361103e-08 -7.3923196e-08 -4.8789056e-08 4.0628942e-08 -23.019827 0 657500 -23.019827 -23.019827 -7.8982833e-09 -1.3778467e-08 -1.1822277e-08 1.9058938e-09 -23.019827 0 657600 -23.019827 -23.019827 -6.9276411e-09 5.3915801e-09 -1.3722622e-08 -1.2451882e-08 -23.019827 0 657645 -23.019827 -23.019827 5.750635e-11 -1.1524517e-10 -5.3109568e-10 8.188599e-10 -23.019827 0 Loop time of 3.83451 on 1 procs for 1144 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 = -23.01782177 -23.0198265593 -23.0198265593 Force two-norm initial, final = 0.243884 1.48132e-12 Force max component initial, final = 0.232885 8.48078e-13 Final line search alpha, max atom move = 1 8.48078e-13 Iterations, force evaluations = 1144 2287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3485 | 3.3485 | 3.3485 | 0.0 | 87.33 Neigh | 0.11328 | 0.11328 | 0.11328 | 0.0 | 2.95 Comm | 0.11127 | 0.11127 | 0.11127 | 0.0 | 2.90 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.01 Modify | 0.0014508 | 0.0014508 | 0.0014508 | 0.0 | 0.04 Other | | 0.2596 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 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 : 657645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657645 -23.034077 -23.034077 -69.489536 -28.036098 17.300614 -197.73312 -23.034077 0 657700 -23.035546 -23.035546 -11.941578 -62.350545 -12.770451 39.296262 -23.035546 0 657800 -23.035621 -23.035621 1.1862776 1.6364877 1.6885323 0.23381287 -23.035621 0 657900 -23.035622 -23.035622 -0.20517328 -0.32910906 -0.19415272 -0.092258059 -23.035622 0 658000 -23.035622 -23.035622 0.0062618505 0.006429195 0.0062924035 0.006063953 -23.035622 0 658100 -23.035622 -23.035622 -0.0002302546 -0.00041499888 6.1459455e-05 -0.00033722438 -23.035622 0 658200 -23.035622 -23.035622 -2.7113798e-05 -3.5864064e-05 -2.2532192e-05 -2.2945138e-05 -23.035622 0 658300 -23.035622 -23.035622 -7.0984833e-07 -8.6424266e-07 -5.5166224e-07 -7.1364007e-07 -23.035622 0 658334 -23.035622 -23.035622 -5.8894928e-06 -1.1714766e-05 -2.7017746e-06 -3.251938e-06 -23.035622 0 Loop time of 2.40124 on 1 procs for 689 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 = -23.0340765748 -23.0356221282 -23.0356221282 Force two-norm initial, final = 0.216521 1.29212e-08 Force max component initial, final = 0.204654 1.21184e-08 Final line search alpha, max atom move = 1 1.21184e-08 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.964 | 1.964 | 1.964 | 0.0 | 81.79 Neigh | 0.143 | 0.143 | 0.143 | 0.0 | 5.96 Comm | 0.074163 | 0.074163 | 0.074163 | 0.0 | 3.09 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.04 Other | | 0.2189 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59850 ave 59850 max 59850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59850 Ave neighs/atom = 515.948 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 : 658334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658334 -23.046406 -23.046406 -51.103477 -38.075642 28.508875 -143.74367 -23.046406 0 658400 -23.047197 -23.047197 3.797249 3.2627376 25.298934 -17.169925 -23.047197 0 658500 -23.047223 -23.047223 0.20257247 1.1449988 -0.48454074 -0.052740694 -23.047223 0 658600 -23.047227 -23.047227 -1.0738328 -2.5054079 -0.91252612 0.19643572 -23.047227 0 658700 -23.047229 -23.047229 0.84302551 0.74824564 0.96769457 0.81313633 -23.047229 0 658800 -23.04723 -23.04723 0.00037821787 0.00030767467 -0.005312979 0.006139958 -23.04723 0 658900 -23.04723 -23.04723 -0.0033386384 -0.0032013645 -0.0034563047 -0.0033582459 -23.04723 0 659000 -23.04723 -23.04723 -9.282281e-05 -0.00017784008 0.00012826585 -0.0002288942 -23.04723 0 659040 -23.04723 -23.04723 -2.6117129e-08 -1.3153551e-07 3.6678987e-08 1.6505136e-08 -23.04723 0 Loop time of 2.42683 on 1 procs for 706 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0464059037 -23.0472300676 -23.0472300676 Force two-norm initial, final = 0.163299 1.26683e-08 Force max component initial, final = 0.148704 2.42752e-09 Final line search alpha, max atom move = 0.5 1.21376e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9247 | 1.9247 | 1.9247 | 0.0 | 79.31 Neigh | 0.089905 | 0.089905 | 0.089905 | 0.0 | 3.70 Comm | 0.11127 | 0.11127 | 0.11127 | 0.0 | 4.58 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.04 Other | | 0.2999 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 51 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 : 659040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659040 -23.052775 -23.052775 -28.830944 -49.167005 39.199552 -76.52538 -23.052775 0 659100 -23.052978 -23.052978 -1.4929217 -9.4127083 2.5792186 2.3547247 -23.052978 0 659200 -23.052989 -23.052989 -0.91373268 -0.53864896 -1.2253645 -0.97718462 -23.052989 0 659300 -23.052989 -23.052989 0.038616474 0.021115234 0.033378653 0.061355536 -23.052989 0 659400 -23.052989 -23.052989 0.0027380714 0.00047172408 -0.00018373285 0.0079262229 -23.052989 0 659500 -23.052989 -23.052989 0.0096815087 0.006048084 0.0066420504 0.016354392 -23.052989 0 659600 -23.052989 -23.052989 0.0030358877 0.0029302291 0.0033627728 0.0028146613 -23.052989 0 659700 -23.052989 -23.052989 0.00028130363 0.00040032531 0.00042124556 2.2340005e-05 -23.052989 0 Loop time of 2.27511 on 1 procs for 660 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 = -23.0527749962 -23.0529889817 -23.0529889817 Force two-norm initial, final = 0.10508 6.07165e-07 Force max component initial, final = 0.0791402 4.3548e-07 Final line search alpha, max atom move = 1 4.3548e-07 Iterations, force evaluations = 660 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9227 | 1.9227 | 1.9227 | 0.0 | 84.51 Neigh | 0.039905 | 0.039905 | 0.039905 | 0.0 | 1.75 Comm | 0.08044 | 0.08044 | 0.08044 | 0.0 | 3.54 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.04 Other | | 0.2311 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659700 -23.052633 -23.052633 1.223784 -50.817741 48.527726 5.9613667 -23.052633 0 659800 -23.052646 -23.052646 -0.01562836 -0.044163237 0.051461585 -0.054183428 -23.052646 0 659900 -23.052646 -23.052646 -0.00026091429 -0.00035418829 -0.00015246516 -0.00027608942 -23.052646 0 660000 -23.052646 -23.052646 -3.6320763e-05 -2.1078554e-05 -5.3305398e-05 -3.4578336e-05 -23.052646 0 660100 -23.052646 -23.052646 1.1213992e-06 1.4645531e-06 6.8864755e-07 1.2109968e-06 -23.052646 0 660200 -23.052646 -23.052646 -2.6719445e-08 7.432593e-07 -1.6958801e-07 -6.5382963e-07 -23.052646 0 660300 -23.052646 -23.052646 -3.1938809e-07 -2.4084872e-07 -4.7527303e-07 -2.4204251e-07 -23.052646 0 660400 -23.052646 -23.052646 5.3730597e-08 7.1285235e-08 -2.5664634e-07 3.465529e-07 -23.052646 0 660422 -23.052646 -23.052646 -5.164061e-10 -2.9033915e-08 2.8523158e-08 -1.0384613e-09 -23.052646 0 Loop time of 2.39612 on 1 procs for 722 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0526331016 -23.0526455101 -23.0526455101 Force two-norm initial, final = 0.0729414 9.62911e-11 Force max component initial, final = 0.0525451 3.00277e-11 Final line search alpha, max atom move = 0.5 1.50138e-11 Iterations, force evaluations = 722 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1264 | 2.1264 | 2.1264 | 0.0 | 88.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041733 | 0.041733 | 0.041733 | 0.0 | 1.74 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.04 Other | | 0.2269 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 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 : 660422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660422 -23.047295 -23.047295 25.04053 -49.088744 52.99916 71.211173 -23.047295 0 660500 -23.047481 -23.047481 -0.02634828 -1.0720993 0.7555677 0.23748675 -23.047481 0 660600 -23.047484 -23.047484 0.035007239 -0.019488264 0.44244938 -0.3179394 -23.047484 0 660700 -23.047484 -23.047484 0.0080538086 -0.041870089 0.024032354 0.041999161 -23.047484 0 660800 -23.047484 -23.047484 -0.0059122423 -0.010480269 -0.0043231311 -0.0029333274 -23.047484 0 660900 -23.047484 -23.047484 0.0016201153 0.0083133315 -0.0046036648 0.001150679 -23.047484 0 661000 -23.047484 -23.047484 -3.3387219e-05 -0.00029316662 7.1759663e-05 0.0001212453 -23.047484 0 661100 -23.047484 -23.047484 -1.3574498e-05 -1.4220288e-05 -2.4866549e-06 -2.401655e-05 -23.047484 0 661200 -23.047484 -23.047484 1.671316e-06 4.2784713e-07 2.518893e-06 2.0672079e-06 -23.047484 0 661299 -23.047484 -23.047484 5.1830668e-10 2.0927694e-09 5.7556545e-10 -1.1134148e-09 -23.047484 0 Loop time of 2.93752 on 1 procs for 877 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 = -23.0472945218 -23.0474836844 -23.0474836844 Force two-norm initial, final = 0.107395 1.01249e-11 Force max component initial, final = 0.0736322 2.16474e-12 Final line search alpha, max atom move = 1 2.16474e-12 Iterations, force evaluations = 877 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.512 | 2.512 | 2.512 | 0.0 | 85.52 Neigh | 0.024256 | 0.024256 | 0.024256 | 0.0 | 0.83 Comm | 0.10824 | 0.10824 | 0.10824 | 0.0 | 3.68 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.001163 | 0.001163 | 0.001163 | 0.0 | 0.04 Other | | 0.2916 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 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 : 661299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661299 -23.03908 -23.03908 40.419125 -43.75463 52.751554 112.26045 -23.03908 0 661300 -23.039109 -23.039109 -31.390548 -44.576134 -21.168855 -28.426656 -23.039109 0 661400 -23.039512 -23.039512 -0.11900319 -0.49261132 -0.2064247 0.34202644 -23.039512 0 661500 -23.039513 -23.039513 -0.080414386 -0.11144482 0.080173381 -0.20997172 -23.039513 0 661600 -23.039513 -23.039513 -0.00097122603 0.047993448 -0.0012471108 -0.049660015 -23.039513 0 661700 -23.039513 -23.039513 0.0015024872 0.014030253 0.0051283215 -0.014651113 -23.039513 0 661759 -23.039513 -23.039513 -0.0054800325 -0.0037575978 -0.010549285 -0.0021332142 -23.039513 0 Loop time of 1.55012 on 1 procs for 460 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 = -23.0390801921 -23.0395126381 -23.0395126381 Force two-norm initial, final = 0.140702 1.19683e-05 Force max component initial, final = 0.116093 1.09104e-05 Final line search alpha, max atom move = 1 1.09104e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3384 | 1.3384 | 1.3384 | 0.0 | 86.34 Neigh | 0.021503 | 0.021503 | 0.021503 | 0.0 | 1.39 Comm | 0.028125 | 0.028125 | 0.028125 | 0.0 | 1.81 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.04 Other | | 0.1614 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59858 ave 59858 max 59858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59858 Ave neighs/atom = 516.017 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 : 661759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661759 -23.030062 -23.030062 45.553999 -37.45703 47.48231 126.63672 -23.030062 0 661800 -23.030582 -23.030582 -0.7871949 -5.5489006 3.0773605 0.10995542 -23.030582 0 661900 -23.030601 -23.030601 0.26919587 0.46016922 -0.0086952067 0.3561136 -23.030601 0 662000 -23.030601 -23.030601 -0.1629745 -0.03415075 -0.4812454 0.02647265 -23.030601 0 662100 -23.030601 -23.030601 -0.016103994 0.0069879899 -0.041231378 -0.014068593 -23.030601 0 662163 -23.030601 -23.030601 -0.015473307 -0.013849198 -0.015679548 -0.016891175 -23.030601 0 Loop time of 1.41142 on 1 procs for 404 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 = -23.0300619348 -23.0306010656 -23.0306010656 Force two-norm initial, final = 0.150707 2.80036e-05 Force max component initial, final = 0.130991 1.74709e-05 Final line search alpha, max atom move = 1 1.74709e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2087 | 1.2087 | 1.2087 | 0.0 | 85.64 Neigh | 0.054408 | 0.054408 | 0.054408 | 0.0 | 3.85 Comm | 0.037061 | 0.037061 | 0.037061 | 0.0 | 2.63 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.04 Other | | 0.1106 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 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 : 662163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662163 -23.021569 -23.021569 43.830449 -30.631021 39.872848 122.24952 -23.021569 0 662200 -23.022038 -23.022038 -3.0171325 -2.8756616 -1.376822 -4.7989138 -23.022038 0 662300 -23.022065 -23.022065 0.35871327 0.42124992 0.056215493 0.59867439 -23.022065 0 662400 -23.022065 -23.022065 0.079729823 -0.17006585 0.13774343 0.27151189 -23.022065 0 662500 -23.022065 -23.022065 0.24569281 0.040860734 0.23523441 0.46098329 -23.022065 0 662600 -23.022066 -23.022066 0.0054823508 0.0057891486 0.0046353636 0.0060225402 -23.022066 0 662700 -23.022066 -23.022066 0.0001690472 0.00022052623 0.00024719756 3.9417814e-05 -23.022066 0 662800 -23.022066 -23.022066 9.5205682e-07 -3.5301826e-06 5.8203021e-06 5.6605099e-07 -23.022066 0 662848 -23.022066 -23.022066 1.7348876e-06 2.17955e-06 1.8888746e-06 1.1362381e-06 -23.022066 0 Loop time of 2.30588 on 1 procs for 685 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 = -23.0215694669 -23.0220656099 -23.0220656099 Force two-norm initial, final = 0.142168 3.22764e-09 Force max component initial, final = 0.126487 2.25594e-09 Final line search alpha, max atom move = 1 2.25594e-09 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8765 | 1.8765 | 1.8765 | 0.0 | 81.38 Neigh | 0.033036 | 0.033036 | 0.033036 | 0.0 | 1.43 Comm | 0.08075 | 0.08075 | 0.08075 | 0.0 | 3.50 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.04 Other | | 0.3146 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59829 ave 59829 max 59829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59829 Ave neighs/atom = 515.767 Neighbor list builds = 17 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 : 662848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662848 -23.014335 -23.014335 37.887847 -24.082987 32.129942 105.61659 -23.014335 0 662900 -23.014693 -23.014693 0.96008089 -4.179352 7.2887007 -0.22910607 -23.014693 0 663000 -23.014703 -23.014703 -0.15484302 0.7094982 -0.36205451 -0.81197275 -23.014703 0 663100 -23.014703 -23.014703 0.29432625 0.18461355 0.24869876 0.44966645 -23.014703 0 663200 -23.014703 -23.014703 0.072563576 -0.30597791 0.039669321 0.48399932 -23.014703 0 663300 -23.014703 -23.014703 0.064508999 0.029609169 0.074682359 0.089235469 -23.014703 0 663400 -23.014703 -23.014703 0.0011549749 0.00089181391 0.00030974484 0.002263366 -23.014703 0 663500 -23.014703 -23.014703 -4.8799749e-05 -9.7963717e-05 2.033053e-05 -6.876606e-05 -23.014703 0 663600 -23.014703 -23.014703 3.614611e-07 1.0801e-06 2.2270792e-06 -2.2227959e-06 -23.014703 0 663700 -23.014703 -23.014703 1.3247181e-08 2.9588017e-08 1.8913855e-08 -8.7603293e-09 -23.014703 0 663800 -23.014703 -23.014703 -9.5060552e-10 -1.5471423e-09 -1.1564728e-09 -1.4820148e-10 -23.014703 0 663850 -23.014703 -23.014703 -2.6725471e-10 -1.2871984e-10 1.8458607e-10 -8.5763038e-10 -23.014703 0 Loop time of 3.3278 on 1 procs for 1002 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 = -23.0143354653 -23.014703177 -23.014703177 Force two-norm initial, final = 0.121598 2.11712e-12 Force max component initial, final = 0.109306 8.87559e-13 Final line search alpha, max atom move = 1 8.87559e-13 Iterations, force evaluations = 1002 2003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8856 | 2.8856 | 2.8856 | 0.0 | 86.71 Neigh | 0.033175 | 0.033175 | 0.033175 | 0.0 | 1.00 Comm | 0.13454 | 0.13454 | 0.13454 | 0.0 | 4.04 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.01 Modify | 0.0013351 | 0.0013351 | 0.0013351 | 0.0 | 0.04 Other | | 0.2728 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59773 ave 59773 max 59773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59773 Ave neighs/atom = 515.284 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 : 663850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663850 -23.008757 -23.008757 29.967586 -16.685924 24.223565 82.365117 -23.008757 0 663900 -23.008971 -23.008971 2.208824 4.1796974 -1.8321651 4.2789396 -23.008971 0 664000 -23.008981 -23.008981 -0.81283278 -1.5571687 -0.73689934 -0.14443032 -23.008981 0 664100 -23.008981 -23.008981 0.029398952 -0.10799686 0.18604122 0.010152489 -23.008981 0 664200 -23.008981 -23.008981 0.18258257 0.073727541 0.25201376 0.2220064 -23.008981 0 664300 -23.008981 -23.008981 -0.0029133114 -0.0042391176 0.0027704668 -0.0072712834 -23.008981 0 664400 -23.008981 -23.008981 -0.0013225526 -0.0028736107 -0.00033823976 -0.0007558074 -23.008981 0 664500 -23.008981 -23.008981 -0.00063205095 -0.0017774163 0.00013182204 -0.00025055855 -23.008981 0 664560 -23.008981 -23.008981 0.00094503383 -0.0033156046 0.0005024114 0.0056482947 -23.008981 0 Loop time of 2.38685 on 1 procs for 710 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 = -23.008757266 -23.0089814857 -23.0089814857 Force two-norm initial, final = 0.0941452 6.91485e-06 Force max component initial, final = 0.0852619 5.84682e-06 Final line search alpha, max atom move = 1 5.84682e-06 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9997 | 1.9997 | 1.9997 | 0.0 | 83.78 Neigh | 0.064226 | 0.064226 | 0.064226 | 0.0 | 2.69 Comm | 0.081798 | 0.081798 | 0.081798 | 0.0 | 3.43 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.04 Other | | 0.24 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 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 : 664560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664560 -23.005021 -23.005021 19.216899 -12.692058 15.370797 54.971957 -23.005021 0 664600 -23.005119 -23.005119 0.055527559 -0.32056002 0.86270631 -0.37556362 -23.005119 0 664700 -23.005123 -23.005123 -0.011016528 0.0094674845 -0.10542977 0.062912705 -23.005123 0 664800 -23.005123 -23.005123 -0.021191128 -0.045393522 -0.023628785 0.0054489231 -23.005123 0 664900 -23.005123 -23.005123 -0.001142605 -0.0044567652 -0.00087901631 0.0019079664 -23.005123 0 664917 -23.005123 -23.005123 1.2586987e-05 0.00034776177 -0.00042414742 0.00011414661 -23.005123 0 Loop time of 1.23275 on 1 procs for 357 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 = -23.0050214903 -23.0051232373 -23.0051232373 Force two-norm initial, final = 0.0629453 1.11652e-06 Force max component initial, final = 0.0569158 4.39193e-07 Final line search alpha, max atom move = 1 4.39193e-07 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0337 | 1.0337 | 1.0337 | 0.0 | 83.86 Neigh | 0.010082 | 0.010082 | 0.010082 | 0.0 | 0.82 Comm | 0.050094 | 0.050094 | 0.050094 | 0.0 | 4.06 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.04 Other | | 0.1383 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 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 : 664917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664917 -23.003226 -23.003226 9.4076312 -5.9090755 7.3113303 26.820639 -23.003226 0 665000 -23.003251 -23.003251 -0.061301815 -0.17222647 -0.082477065 0.070798095 -23.003251 0 665100 -23.003251 -23.003251 0.0051641851 0.00069271427 -0.11188907 0.12668891 -23.003251 0 665200 -23.003251 -23.003251 0.00031796468 -0.00032929281 0.00055753626 0.00072565059 -23.003251 0 665261 -23.003251 -23.003251 0.00030676918 0.00044826004 0.00046091111 1.113641e-05 -23.003251 0 Loop time of 1.13646 on 1 procs for 344 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 = -23.0032264428 -23.0032508706 -23.0032508706 Force two-norm initial, final = 0.0305977 7.64791e-07 Force max component initial, final = 0.0277725 4.77294e-07 Final line search alpha, max atom move = 1 4.77294e-07 Iterations, force evaluations = 344 687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95378 | 0.95378 | 0.95378 | 0.0 | 83.93 Neigh | 0.012884 | 0.012884 | 0.012884 | 0.0 | 1.13 Comm | 0.020329 | 0.020329 | 0.020329 | 0.0 | 1.79 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.04 Other | | 0.1489 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 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 : 665261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665261 -23.003386 -23.003386 0.32240476 0.66656553 0.96702211 -0.66637336 -23.003386 0 665300 -23.003386 -23.003386 0.015407522 -0.055484162 0.015230655 0.086476074 -23.003386 0 665400 -23.003386 -23.003386 -2.5838877e-06 0.00014784961 -0.00042836708 0.00027276581 -23.003386 0 665500 -23.003386 -23.003386 -1.1339378e-07 -4.5760969e-07 -4.9155331e-08 1.6658367e-07 -23.003386 0 665582 -23.003386 -23.003386 -5.0531722e-09 -2.2424674e-09 -5.9320331e-09 -6.985016e-09 -23.003386 0 Loop time of 0.994579 on 1 procs for 321 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 = -23.0033861952 -23.0033862472 -23.0033862472 Force two-norm initial, final = 0.00146185 1.06222e-11 Force max component initial, final = 0.0010014 7.23337e-12 Final line search alpha, max atom move = 1 7.23337e-12 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82778 | 0.82778 | 0.82778 | 0.0 | 83.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081245 | 0.081245 | 0.081245 | 0.0 | 8.17 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.04 Other | | 0.08512 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665582 -23.005511 -23.005511 -11.229901 5.2205856 -8.4977465 -30.412542 -23.005511 0 665600 -23.005537 -23.005537 3.2422585 1.4264984 4.0211551 4.279122 -23.005537 0 665700 -23.005542 -23.005542 -0.083990745 0.28582038 -0.31486146 -0.22293115 -23.005542 0 665800 -23.005542 -23.005542 -0.14410146 -0.13059326 -0.19290388 -0.10880723 -23.005542 0 665900 -23.005542 -23.005542 -0.009335331 0.11865511 -0.01811388 -0.12854722 -23.005542 0 666000 -23.005542 -23.005542 -0.00018170027 0.0013744015 0.0011067331 -0.0030262354 -23.005542 0 666100 -23.005542 -23.005542 0.000285296 0.00190301 -2.6206535e-05 -0.0010209155 -23.005542 0 666200 -23.005542 -23.005542 -0.00016679749 0.00043169437 -0.00018114791 -0.00075093893 -23.005542 0 666300 -23.005542 -23.005542 1.1173065e-05 -0.00099240554 -0.00077156028 0.001797485 -23.005542 0 666400 -23.005542 -23.005542 0.00019913876 0.00010965784 0.00029375897 0.00019399946 -23.005542 0 666500 -23.005542 -23.005542 -9.0044096e-05 2.9524245e-05 -0.00013844666 -0.00016120987 -23.005542 0 666600 -23.005542 -23.005542 5.5979891e-06 -1.9530119e-05 3.0845885e-05 5.478201e-06 -23.005542 0 666700 -23.005542 -23.005542 -1.7260639e-06 -4.3059178e-06 -3.6801676e-07 -5.0425723e-07 -23.005542 0 666800 -23.005542 -23.005542 -3.9240006e-07 -8.4650218e-07 -1.4792543e-06 1.1485563e-06 -23.005542 0 666900 -23.005542 -23.005542 1.1855304e-08 -3.877164e-07 2.7027302e-09 4.2057958e-07 -23.005542 0 666917 -23.005542 -23.005542 -2.068143e-07 -7.2440598e-07 3.7298989e-07 -2.690268e-07 -23.005542 0 Loop time of 4.37805 on 1 procs for 1335 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 = -23.005511143 -23.0055418623 -23.0055418623 Force two-norm initial, final = 0.0343761 1.22684e-09 Force max component initial, final = 0.0314938 7.50096e-10 Final line search alpha, max atom move = 1 7.50096e-10 Iterations, force evaluations = 1335 2667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7801 | 3.7801 | 3.7801 | 0.0 | 86.34 Neigh | 0.02492 | 0.02492 | 0.02492 | 0.0 | 0.57 Comm | 0.18324 | 0.18324 | 0.18324 | 0.0 | 4.19 Output | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.01 Modify | 0.0017617 | 0.0017617 | 0.0017617 | 0.0 | 0.04 Other | | 0.3876 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 666917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666917 -23.009563 -23.009563 -19.376921 12.886222 -15.547073 -55.469911 -23.009563 0 667000 -23.009672 -23.009672 0.91500088 1.5813989 1.1371789 0.026424838 -23.009672 0 667100 -23.009672 -23.009672 0.027633942 0.089638531 0.056334478 -0.063071184 -23.009672 0 667200 -23.009672 -23.009672 -0.00029526608 -0.0002403166 -0.00037951102 -0.00026597063 -23.009672 0 667279 -23.009672 -23.009672 -6.5383668e-08 -3.2177606e-08 -2.9058389e-08 -1.3491501e-07 -23.009672 0 Loop time of 1.22105 on 1 procs for 362 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0095629837 -23.0096721439 -23.0096721439 Force two-norm initial, final = 0.063509 1.73103e-09 Force max component initial, final = 0.0574378 3.52658e-10 Final line search alpha, max atom move = 0.5 1.76329e-10 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0902 | 1.0902 | 1.0902 | 0.0 | 89.29 Neigh | 0.027463 | 0.027463 | 0.027463 | 0.0 | 2.25 Comm | 0.037227 | 0.037227 | 0.037227 | 0.0 | 3.05 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.04 Other | | 0.06561 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 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 : 667279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667279 -23.015422 -23.015422 -28.405622 17.084957 -22.91765 -79.384172 -23.015422 0 667300 -23.015623 -23.015623 -3.6794597 -0.58240449 -2.907892 -7.5480825 -23.015623 0 667400 -23.015648 -23.015648 -1.977757 -3.4298157 -1.6666275 -0.83682767 -23.015648 0 667500 -23.015649 -23.015649 -0.5832008 -0.60402809 -0.43395623 -0.71161809 -23.015649 0 667600 -23.015649 -23.015649 -0.056671237 0.0079796533 -0.11442217 -0.063571198 -23.015649 0 667700 -23.015649 -23.015649 -9.4882681e-05 -0.003286933 -0.0027030092 0.0057052942 -23.015649 0 667764 -23.015649 -23.015649 -6.2020295e-05 -0.00010144438 -2.4699685e-05 -5.9916826e-05 -23.015649 0 Loop time of 1.63862 on 1 procs for 485 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 = -23.0154220052 -23.0156494893 -23.0156494893 Force two-norm initial, final = 0.0907829 1.3272e-07 Force max component initial, final = 0.0821899 1.05004e-07 Final line search alpha, max atom move = 1 1.05004e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2759 | 1.2759 | 1.2759 | 0.0 | 77.87 Neigh | 0.083282 | 0.083282 | 0.083282 | 0.0 | 5.08 Comm | 0.088992 | 0.088992 | 0.088992 | 0.0 | 5.43 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.04 Other | | 0.1897 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 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 : 667764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667764 -23.022857 -23.022857 -35.950805 22.219462 -30.457012 -99.614866 -23.022857 0 667800 -23.023201 -23.023201 -10.654 -10.896147 -7.7415833 -13.32427 -23.023201 0 667900 -23.023219 -23.023219 -1.065388 -1.0577936 -1.7177111 -0.42065943 -23.023219 0 668000 -23.023219 -23.023219 -0.0016138674 -0.0046850034 -0.012655055 0.012498456 -23.023219 0 668100 -23.023219 -23.023219 0.00043569474 0.00062045357 0.00016255253 0.00052407812 -23.023219 0 668200 -23.023219 -23.023219 -7.2544771e-06 4.4092589e-07 -1.2304886e-05 -9.8994709e-06 -23.023219 0 668300 -23.023219 -23.023219 -4.2530411e-06 -9.6341548e-06 -7.1369857e-07 -2.4112699e-06 -23.023219 0 668400 -23.023219 -23.023219 -6.1341467e-08 2.6022265e-08 -1.5747987e-07 -5.2566799e-08 -23.023219 0 668411 -23.023219 -23.023219 2.2894002e-08 4.7741836e-09 4.0908921e-08 2.2998903e-08 -23.023219 0 Loop time of 2.13479 on 1 procs for 647 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 = -23.0228568511 -23.0232192758 -23.0232192758 Force two-norm initial, final = 0.114523 6.81615e-11 Force max component initial, final = 0.103116 4.23388e-11 Final line search alpha, max atom move = 1 4.23388e-11 Iterations, force evaluations = 647 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7306 | 1.7306 | 1.7306 | 0.0 | 81.07 Neigh | 0.06573 | 0.06573 | 0.06573 | 0.0 | 3.08 Comm | 0.082516 | 0.082516 | 0.082516 | 0.0 | 3.87 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.04 Other | | 0.2549 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 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 : 668411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668411 -23.031428 -23.031428 -40.180312 28.241455 -37.153876 -111.62852 -23.031428 0 668500 -23.031895 -23.031895 -1.5334223 -8.2175368 -1.8691082 5.4863782 -23.031895 0 668600 -23.031901 -23.031901 0.48346463 0.34969702 0.43382686 0.66687003 -23.031901 0 668700 -23.031901 -23.031901 0.010910484 -0.023511204 0.12283647 -0.066593813 -23.031901 0 668800 -23.031901 -23.031901 -0.036511317 -0.0092501886 0.016529217 -0.11681298 -23.031901 0 668900 -23.031901 -23.031901 0.0046100466 6.5154947e-06 -0.0057865649 0.019610189 -23.031901 0 669000 -23.031901 -23.031901 0.00011568452 0.00031446519 0.00022345282 -0.00019086446 -23.031901 0 669100 -23.031901 -23.031901 -0.00046379129 -0.00065915907 -0.0010151259 0.00028291108 -23.031901 0 669117 -23.031901 -23.031901 1.8132896e-07 7.0539676e-06 -7.8250996e-06 1.3151189e-06 -23.031901 0 Loop time of 2.36443 on 1 procs for 706 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0314284119 -23.0319013242 -23.0319013242 Force two-norm initial, final = 0.130066 1.0115e-07 Force max component initial, final = 0.115525 2.1177e-08 Final line search alpha, max atom move = 0.5 1.05885e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9162 | 1.9162 | 1.9162 | 0.0 | 81.04 Neigh | 0.14652 | 0.14652 | 0.14652 | 0.0 | 6.20 Comm | 0.1064 | 0.1064 | 0.1064 | 0.0 | 4.50 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.04 Other | | 0.1942 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 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 : 669117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669117 -23.040341 -23.040341 -40.68684 34.782567 -43.246914 -113.59617 -23.040341 0 669200 -23.040835 -23.040835 -0.25256825 -0.71147079 2.4966243 -2.5428582 -23.040835 0 669300 -23.04084 -23.04084 -0.011432901 0.18461403 -0.080388181 -0.13852455 -23.04084 0 669400 -23.04084 -23.04084 -0.011850678 -0.013298906 -0.015931456 -0.0063216731 -23.04084 0 669497 -23.04084 -23.04084 -4.6850151e-07 -6.0772652e-06 -1.5158288e-06 6.1875894e-06 -23.04084 0 Loop time of 1.25658 on 1 procs for 380 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.040341485 -23.0408399907 -23.0408399907 Force two-norm initial, final = 0.135694 1.08065e-07 Force max component initial, final = 0.11753 2.52344e-08 Final line search alpha, max atom move = 0.5 1.26172e-08 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0197 | 1.0197 | 1.0197 | 0.0 | 81.15 Neigh | 0.068023 | 0.068023 | 0.068023 | 0.0 | 5.41 Comm | 0.038439 | 0.038439 | 0.038439 | 0.0 | 3.06 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.04 Other | | 0.1299 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 669497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669497 -23.048261 -23.048261 -35.335685 40.98126 -47.860105 -99.128209 -23.048261 0 669500 -23.04831 -23.04831 10.778236 -59.04042 55.934523 35.440606 -23.04831 0 669600 -23.048645 -23.048645 0.31288638 0.25337895 0.37604941 0.30923077 -23.048645 0 669700 -23.048645 -23.048645 0.14718479 0.19141867 0.093932673 0.15620302 -23.048645 0 669800 -23.048645 -23.048645 -0.02597852 -0.21173053 0.020455261 0.11333971 -23.048645 0 669900 -23.048645 -23.048645 0.001795779 -0.015036332 -0.01395557 0.034379239 -23.048645 0 670000 -23.048645 -23.048645 2.1112574e-05 2.1092193e-05 6.9289159e-06 3.5316612e-05 -23.048645 0 670100 -23.048645 -23.048645 3.2731677e-06 9.4573816e-07 2.8032229e-06 6.070542e-06 -23.048645 0 670200 -23.048645 -23.048645 -3.2612253e-07 -1.1889222e-06 -6.1952569e-07 8.300803e-07 -23.048645 0 670300 -23.048645 -23.048645 2.8529709e-07 9.5659677e-07 6.5503161e-07 -7.5573711e-07 -23.048645 0 670400 -23.048645 -23.048645 -1.1950629e-07 -1.187132e-07 -1.2415611e-07 -1.1564956e-07 -23.048645 0 670497 -23.048645 -23.048645 -2.3163109e-08 -3.2302878e-08 -4.0025194e-08 2.8387459e-09 -23.048645 0 Loop time of 3.28377 on 1 procs for 1000 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 = -23.0482611939 -23.0486449926 -23.0486449926 Force two-norm initial, final = 0.125573 5.56118e-11 Force max component initial, final = 0.102534 4.13974e-11 Final line search alpha, max atom move = 1 4.13974e-11 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7608 | 2.7608 | 2.7608 | 0.0 | 84.07 Neigh | 0.053769 | 0.053769 | 0.053769 | 0.0 | 1.64 Comm | 0.14402 | 0.14402 | 0.14402 | 0.0 | 4.39 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.017449 | 0.017449 | 0.017449 | 0.0 | 0.53 Other | | 0.3075 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 670497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670497 -23.053253 -23.053253 -21.556018 46.50133 -49.549117 -61.620266 -23.053253 0 670500 -23.053276 -23.053276 3.1335197 -27.227464 32.193141 4.4348818 -23.053276 0 670600 -23.053408 -23.053408 0.094524953 0.48956313 -0.15137252 -0.054615751 -23.053408 0 670700 -23.053408 -23.053408 0.023586949 0.021777046 0.054017993 -0.0050341931 -23.053408 0 670800 -23.053408 -23.053408 0.0026101809 0.0055548897 -0.0011285935 0.0034042466 -23.053408 0 670900 -23.053408 -23.053408 0.00012941793 -8.5426026e-05 -6.9285993e-05 0.00054296581 -23.053408 0 671000 -23.053408 -23.053408 1.693482e-05 -6.2911673e-05 -1.1502478e-05 0.00012521861 -23.053408 0 671088 -23.053408 -23.053408 2.591325e-06 1.8508301e-06 6.0700618e-07 5.3161388e-06 -23.053408 0 Loop time of 1.96365 on 1 procs for 591 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 = -23.0532527117 -23.0534078029 -23.0534078029 Force two-norm initial, final = 0.0969229 6.1161e-09 Force max component initial, final = 0.0637232 5.49783e-09 Final line search alpha, max atom move = 1 5.49783e-09 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.596 | 1.596 | 1.596 | 0.0 | 81.27 Neigh | 0.06745 | 0.06745 | 0.06745 | 0.0 | 3.43 Comm | 0.079454 | 0.079454 | 0.079454 | 0.0 | 4.05 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.04 Other | | 0.2198 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671088 -23.053126 -23.053126 1.779696 50.24818 -47.24623 2.3371383 -23.053126 0 671100 -23.053136 -23.053136 0.055131223 0.10233623 -0.020507697 0.083565138 -23.053136 0 671200 -23.053136 -23.053136 0.0089761501 0.017438406 0.0049090791 0.0045809654 -23.053136 0 671300 -23.053136 -23.053136 0.00019913991 0.00041168558 -0.00017608707 0.00036182123 -23.053136 0 671400 -23.053136 -23.053136 1.4376764e-06 2.9766235e-06 -7.7994386e-07 2.1163496e-06 -23.053136 0 671466 -23.053136 -23.053136 -3.4909706e-08 -6.7067704e-08 -6.1506604e-08 2.3845189e-08 -23.053136 0 Loop time of 1.22435 on 1 procs for 378 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0531256559 -23.0531364447 -23.0531364447 Force two-norm initial, final = 0.0713611 3.986e-10 Force max component initial, final = 0.0519563 7.31791e-11 Final line search alpha, max atom move = 0.5 3.65896e-11 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0902 | 1.0902 | 1.0902 | 0.0 | 89.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034026 | 0.034026 | 0.034026 | 0.0 | 2.78 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.04 Other | | 0.0995 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 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 : 671466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671466 -23.046397 -23.046397 32.968687 50.15736 -40.092443 88.841145 -23.046397 0 671500 -23.046656 -23.046656 1.1400357 -9.8097939 2.4925257 10.737375 -23.046656 0 671600 -23.046673 -23.046673 -0.012162059 -0.010798931 0.039564218 -0.065251464 -23.046673 0 671700 -23.046673 -23.046673 -0.052522213 -0.028182984 -0.096703898 -0.032679757 -23.046673 0 671800 -23.046673 -23.046673 -0.0040917223 -0.0023911308 -0.0026313337 -0.0072527024 -23.046673 0 671834 -23.046673 -23.046673 1.4180223e-05 1.3396733e-05 1.3937737e-05 1.5206198e-05 -23.046673 0 Loop time of 1.24029 on 1 procs for 368 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0463971478 -23.0466729945 -23.0466729945 Force two-norm initial, final = 0.116809 9.32469e-08 Force max component initial, final = 0.0918621 2.08118e-08 Final line search alpha, max atom move = 0.5 1.04059e-08 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0306 | 1.0306 | 1.0306 | 0.0 | 83.10 Neigh | 0.028904 | 0.028904 | 0.028904 | 0.0 | 2.33 Comm | 0.066381 | 0.066381 | 0.066381 | 0.0 | 5.35 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.04 Other | | 0.1138 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671834 -23.033446 -23.033446 62.880061 43.981176 -30.145272 174.80428 -23.033446 0 671900 -23.03443 -23.03443 -5.6508272 -10.836707 -1.407205 -4.7085695 -23.03443 0 672000 -23.034452 -23.034452 -0.27441948 -0.55459747 0.17058021 -0.43924117 -23.034452 0 672100 -23.034452 -23.034452 -0.0092414264 -0.0037871497 0.042979772 -0.066916902 -23.034452 0 672200 -23.034452 -23.034452 -0.00061234106 -0.00050214185 -0.00072478337 -0.00061009795 -23.034452 0 672242 -23.034452 -23.034452 4.3742141e-06 -1.559297e-06 -4.4298803e-06 1.911182e-05 -23.034452 0 Loop time of 1.39283 on 1 procs for 408 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0334464336 -23.0344517743 -23.0344517743 Force two-norm initial, final = 0.19721 1.11083e-07 Force max component initial, final = 0.180782 2.1021e-08 Final line search alpha, max atom move = 0.5 1.05105e-08 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1031 | 1.1031 | 1.1031 | 0.0 | 79.20 Neigh | 0.083904 | 0.083904 | 0.083904 | 0.0 | 6.02 Comm | 0.054378 | 0.054378 | 0.054378 | 0.0 | 3.90 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.04 Other | | 0.1508 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 672242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672242 -23.016421 -23.016421 86.121709 33.613874 -19.520937 244.27219 -23.016421 0 672300 -23.018206 -23.018206 -3.5993433 -0.93307738 -7.3011834 -2.5637693 -23.018206 0 672400 -23.018275 -23.018275 -0.074050345 -0.16164558 0.024711518 -0.085216974 -23.018275 0 672500 -23.018275 -23.018275 0.057081493 0.10089106 0.041545772 0.028807644 -23.018275 0 672600 -23.018275 -23.018275 -0.0014793424 -0.0039775321 0.00090772286 -0.0013682179 -23.018275 0 672616 -23.018275 -23.018275 7.4229693e-06 4.4541332e-05 -8.9344871e-05 6.7072446e-05 -23.018275 0 Loop time of 1.37633 on 1 procs for 374 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0164211484 -23.0182749724 -23.0182749724 Force two-norm initial, final = 0.267459 6.49908e-07 Force max component initial, final = 0.252714 1.3113e-07 Final line search alpha, max atom move = 0.5 6.55649e-08 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0685 | 1.0685 | 1.0685 | 0.0 | 77.63 Neigh | 0.066868 | 0.066868 | 0.066868 | 0.0 | 4.86 Comm | 0.069621 | 0.069621 | 0.069621 | 0.0 | 5.06 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.04 Other | | 0.1707 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672616 -22.997956 -22.997956 97.62187 20.547453 -11.069096 283.38725 -22.997956 0 672700 -23.000313 -23.000313 -3.4953376 0.79289008 -12.214534 0.93563056 -23.000313 0 672800 -23.000332 -23.000332 2.2985816 3.0048806 2.3564507 1.5344136 -23.000332 0 672900 -23.000332 -23.000332 -0.0017652285 -0.034790477 -0.044372976 0.073867768 -23.000332 0 673000 -23.000332 -23.000332 0.087452464 0.56868554 0.051295821 -0.35762397 -23.000332 0 673100 -23.000332 -23.000332 -0.033978753 -0.060364757 -0.032027326 -0.009544175 -23.000332 0 673200 -23.000332 -23.000332 -0.0021449745 -0.0018417637 -0.001869301 -0.0027238589 -23.000332 0 673300 -23.000332 -23.000332 -8.4164074e-05 1.5466766e-05 -6.5184633e-05 -0.00020277435 -23.000332 0 673322 -23.000332 -23.000332 -2.7399241e-07 -1.3893879e-06 4.5089461e-07 1.1651609e-07 -23.000332 0 Loop time of 2.38318 on 1 procs for 706 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.997956318 -23.0003322469 -23.0003322469 Force two-norm initial, final = 0.307472 6.11301e-08 Force max component initial, final = 0.293325 1.33109e-08 Final line search alpha, max atom move = 0.5 6.65546e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0087 | 2.0087 | 2.0087 | 0.0 | 84.29 Neigh | 0.085272 | 0.085272 | 0.085272 | 0.0 | 3.58 Comm | 0.072517 | 0.072517 | 0.072517 | 0.0 | 3.04 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.04 Other | | 0.2156 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 673322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673322 -22.979893 -22.979893 98.902731 7.8968937 -5.0024867 293.81379 -22.979893 0 673400 -22.982347 -22.982347 -4.2960015 0.62179555 -11.490482 -2.0193181 -22.982347 0 673500 -22.982373 -22.982373 0.38532458 0.23500431 0.48318097 0.43778845 -22.982373 0 673600 -22.982373 -22.982373 -0.025949925 -0.026125676 -0.092517923 0.040793825 -22.982373 0 673700 -22.982373 -22.982373 -0.00195324 -0.043684757 0.051774909 -0.013949871 -22.982373 0 673800 -22.982373 -22.982373 -0.0011275129 -0.0096533892 0.015456661 -0.00918581 -22.982373 0 673900 -22.982373 -22.982373 -6.3076832e-05 -4.1674351e-05 -5.7197628e-05 -9.0358517e-05 -22.982373 0 674000 -22.982373 -22.982373 -3.3221066e-05 -2.5781949e-05 -3.9624473e-05 -3.4256778e-05 -22.982373 0 674008 -22.982373 -22.982373 -1.2566596e-05 2.1818871e-05 -6.791162e-05 8.3929621e-06 -22.982373 0 Loop time of 2.27136 on 1 procs for 686 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 = -22.9798933245 -22.9823733562 -22.9823733562 Force two-norm initial, final = 0.3177 7.82008e-08 Force max component initial, final = 0.304288 7.03713e-08 Final line search alpha, max atom move = 1 7.03713e-08 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9179 | 1.9179 | 1.9179 | 0.0 | 84.44 Neigh | 0.063798 | 0.063798 | 0.063798 | 0.0 | 2.81 Comm | 0.042022 | 0.042022 | 0.042022 | 0.0 | 1.85 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.04 Other | | 0.2466 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 45 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 : 674008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674008 -22.963264 -22.963264 93.651811 -0.66292545 -1.5717155 283.19007 -22.963264 0 674100 -22.965528 -22.965528 2.1888683 -0.78572611 2.5375285 4.8148025 -22.965528 0 674200 -22.965542 -22.965542 0.10346603 -0.029186353 0.30391307 0.035671389 -22.965542 0 674300 -22.965542 -22.965542 -0.02818397 0.0081160058 0.043513337 -0.13618125 -22.965542 0 674400 -22.965542 -22.965542 -0.018859308 0.039691918 -0.031005293 -0.065264549 -22.965542 0 674500 -22.965542 -22.965542 0.018263981 0.029575607 0.021882268 0.0033340671 -22.965542 0 674600 -22.965542 -22.965542 0.0041108923 0.0013571438 0.005561364 0.0054141689 -22.965542 0 674700 -22.965542 -22.965542 -0.00075587025 -0.00045673581 -0.0030980932 0.0012872183 -22.965542 0 674800 -22.965542 -22.965542 0.0050296895 0.0068786865 0.0068273744 0.0013830077 -22.965542 0 674900 -22.965542 -22.965542 0.001819443 0.0019466993 0.002086629 0.0014250008 -22.965542 0 675000 -22.965542 -22.965542 0.001381752 0.0012248579 0.001020121 0.001900277 -22.965542 0 675100 -22.965542 -22.965542 -0.00016477861 -0.00051972351 -0.00078921114 0.00081459883 -22.965542 0 675200 -22.965542 -22.965542 -2.7275482e-06 -1.9179978e-05 -1.0426497e-05 2.142383e-05 -22.965542 0 675300 -22.965542 -22.965542 4.0326586e-07 -1.9298856e-07 -1.7814765e-07 1.5809338e-06 -22.965542 0 Loop time of 4.31783 on 1 procs for 1292 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 = -22.9632644783 -22.9655419647 -22.9655419647 Force two-norm initial, final = 0.305873 2.5547e-09 Force max component initial, final = 0.293461 1.63819e-09 Final line search alpha, max atom move = 1 1.63819e-09 Iterations, force evaluations = 1292 2581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.692 | 3.692 | 3.692 | 0.0 | 85.51 Neigh | 0.11082 | 0.11082 | 0.11082 | 0.0 | 2.57 Comm | 0.12839 | 0.12839 | 0.12839 | 0.0 | 2.97 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.01 Modify | 0.0017486 | 0.0017486 | 0.0017486 | 0.0 | 0.04 Other | | 0.3846 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 675300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675300 -22.948496 -22.948496 84.800101 -6.5623505 0.2518441 260.71081 -22.948496 0 675400 -22.950396 -22.950396 -0.18060432 3.0516569 3.6409974 -7.2344673 -22.950396 0 675500 -22.950403 -22.950403 0.42378545 0.64962091 1.1316919 -0.50995644 -22.950403 0 675600 -22.950403 -22.950403 0.051368631 0.027181453 0.17643583 -0.049511393 -22.950403 0 675700 -22.950403 -22.950403 0.00046052517 0.0030739983 0.00015207539 -0.0018444982 -22.950403 0 675800 -22.950403 -22.950403 -0.00037509998 0.0045185905 0.0065455649 -0.012189455 -22.950403 0 675831 -22.950403 -22.950403 0.0017806257 -0.0025629423 0.0037340772 0.0041707422 -22.950403 0 Loop time of 1.7873 on 1 procs for 531 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 = -22.9484955791 -22.9504033679 -22.9504033679 Force two-norm initial, final = 0.281446 6.44772e-06 Force max component initial, final = 0.270327 4.32445e-06 Final line search alpha, max atom move = 1 4.32445e-06 Iterations, force evaluations = 531 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4882 | 1.4882 | 1.4882 | 0.0 | 83.27 Neigh | 0.11379 | 0.11379 | 0.11379 | 0.0 | 6.37 Comm | 0.048294 | 0.048294 | 0.048294 | 0.0 | 2.70 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.04 Other | | 0.1362 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59622 ave 59622 max 59622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59622 Ave neighs/atom = 513.983 Neighbor list builds = 31 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 : 675831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675831 -22.948055 -22.948055 12.062318 3.0037795 -3.8750845 37.058258 -22.948055 0 675900 -22.948097 -22.948097 1.0327384 2.2370709 0.82260969 0.038534486 -22.948097 0 676000 -22.948098 -22.948098 0.16289931 -0.026243281 0.31570901 0.1992322 -22.948098 0 676100 -22.948098 -22.948098 0.27353885 0.0062987645 0.37712279 0.43719501 -22.948098 0 676200 -22.948098 -22.948098 0.0053216141 -0.04500586 0.05665797 0.0043127322 -22.948098 0 676300 -22.948098 -22.948098 -9.065866e-05 -0.00049238017 0.00039505036 -0.00017464617 -22.948098 0 676400 -22.948098 -22.948098 5.4513894e-05 7.0419408e-05 7.7567749e-05 1.5554525e-05 -22.948098 0 676500 -22.948098 -22.948098 -4.769144e-08 -4.7971463e-08 -1.8376059e-07 8.8657731e-08 -22.948098 0 676600 -22.948098 -22.948098 -4.5044836e-10 1.0211309e-09 2.1071124e-09 -4.4795884e-09 -22.948098 0 676700 -22.948098 -22.948098 -2.1377432e-12 -2.202489e-10 1.8680907e-10 2.70266e-11 -22.948098 0 676740 -22.948098 -22.948098 -9.9950598e-11 1.8505547e-10 3.5140231e-10 -8.3630957e-10 -22.948098 0 Loop time of 2.94752 on 1 procs for 909 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 = -22.9480548289 -22.9480980237 -22.9480980237 Force two-norm initial, final = 0.040298 1.01358e-12 Force max component initial, final = 0.0384466 8.67639e-13 Final line search alpha, max atom move = 1 8.67639e-13 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.548 | 2.548 | 2.548 | 0.0 | 86.45 Neigh | 0.022825 | 0.022825 | 0.022825 | 0.0 | 0.77 Comm | 0.068691 | 0.068691 | 0.068691 | 0.0 | 2.33 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 0.04 Other | | 0.3065 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59662 ave 59662 max 59662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59662 Ave neighs/atom = 514.328 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 : 676740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676740 -22.933415 -22.933415 75.122742 -8.1839595 0.55498204 232.9972 -22.933415 0 676800 -22.934892 -22.934892 1.1534068 1.3248271 1.6395097 0.49588353 -22.934892 0 676900 -22.934928 -22.934928 -0.09078747 -0.040651029 -0.049801605 -0.18190978 -22.934928 0 677000 -22.934928 -22.934928 -0.27873086 -0.29291904 -0.40019002 -0.14308352 -22.934928 0 677100 -22.934928 -22.934928 -0.00094644444 -0.00088998342 -0.00025454361 -0.0016948063 -22.934928 0 677200 -22.934928 -22.934928 -0.00044672426 0.00015718098 0.00037660115 -0.0018739549 -22.934928 0 677300 -22.934928 -22.934928 -0.00025275708 -0.00056911064 -0.00017378698 -1.5373614e-05 -22.934928 0 677400 -22.934928 -22.934928 9.5233711e-07 -1.4116667e-06 -3.5435633e-08 4.3041137e-06 -22.934928 0 677500 -22.934928 -22.934928 2.2039152e-08 5.1987267e-08 1.9874765e-07 -1.8461746e-07 -22.934928 0 677589 -22.934928 -22.934928 4.2856309e-08 5.5011207e-08 4.4493432e-08 2.9064288e-08 -22.934928 0 Loop time of 2.79861 on 1 procs for 849 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 = -22.9334145881 -22.9349280444 -22.9349280444 Force two-norm initial, final = 0.251374 8.38759e-11 Force max component initial, final = 0.241747 5.71102e-11 Final line search alpha, max atom move = 1 5.71102e-11 Iterations, force evaluations = 849 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2275 | 2.2275 | 2.2275 | 0.0 | 79.59 Neigh | 0.10631 | 0.10631 | 0.10631 | 0.0 | 3.80 Comm | 0.11029 | 0.11029 | 0.11029 | 0.0 | 3.94 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.04 Other | | 0.3533 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59630 ave 59630 max 59630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59630 Ave neighs/atom = 514.052 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 : 677589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677589 -22.922658 -22.922658 62.985591 -11.066115 1.2288033 198.79408 -22.922658 0 677600 -22.923557 -22.923557 -9.4534791 -3.0764595 -12.457284 -12.826694 -22.923557 0 677700 -22.92377 -22.92377 -1.0699215 -0.74180187 -1.4256019 -1.0423606 -22.92377 0 677800 -22.923773 -22.923773 0.10937301 -0.059735333 0.20480108 0.18305328 -22.923773 0 677900 -22.923773 -22.923773 0.23126147 0.44441403 0.24568455 0.0036858287 -22.923773 0 678000 -22.923773 -22.923773 0.015612395 0.0049513422 0.019808105 0.022077738 -22.923773 0 678100 -22.923773 -22.923773 -3.9867641e-05 -0.00041325081 0.0003119149 -1.8267016e-05 -22.923773 0 678200 -22.923773 -22.923773 -6.8120046e-07 -4.9988962e-07 -6.4426307e-07 -8.994487e-07 -22.923773 0 678300 -22.923773 -22.923773 -2.6418266e-07 -2.6160307e-07 -2.6970201e-07 -2.6124288e-07 -22.923773 0 678400 -22.923773 -22.923773 -3.7926203e-10 -7.1614252e-10 -9.726165e-10 5.5097295e-10 -22.923773 0 678433 -22.923773 -22.923773 -1.0053875e-09 1.7102825e-09 1.212275e-10 -4.8476724e-09 -22.923773 0 Loop time of 2.82842 on 1 procs for 844 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 = -22.9226575485 -22.9237730639 -22.9237730639 Force two-norm initial, final = 0.214628 5.37793e-12 Force max component initial, final = 0.206366 5.0323e-12 Final line search alpha, max atom move = 1 5.0323e-12 Iterations, force evaluations = 844 1687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.259 | 2.259 | 2.259 | 0.0 | 79.87 Neigh | 0.05798 | 0.05798 | 0.05798 | 0.0 | 2.05 Comm | 0.078007 | 0.078007 | 0.078007 | 0.0 | 2.76 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.04 Other | | 0.4321 | | | 15.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59524 ave 59524 max 59524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59524 Ave neighs/atom = 513.138 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 : 678433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678433 -22.913785 -22.913785 51.150843 -11.989469 0.59751948 164.84448 -22.913785 0 678500 -22.914554 -22.914554 -6.6971164 -6.6489569 -3.7662962 -9.6760961 -22.914554 0 678600 -22.914563 -22.914563 -0.0048323304 -0.073845498 0.054471804 0.0048767036 -22.914563 0 678700 -22.914563 -22.914563 0.015859037 0.0064192671 -0.010622061 0.051779907 -22.914563 0 678800 -22.914563 -22.914563 0.016766704 0.011118981 0.022820655 0.016360478 -22.914563 0 678900 -22.914563 -22.914563 -0.0010779852 -0.025030591 0.0051387536 0.016657882 -22.914563 0 679000 -22.914563 -22.914563 -4.463168e-05 1.1966614e-05 -1.112772e-05 -0.00013473393 -22.914563 0 679008 -22.914563 -22.914563 -5.8160468e-06 -6.1368772e-05 -0.00032701817 0.0003709388 -22.914563 0 Loop time of 1.94808 on 1 procs for 575 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 = -22.9137851374 -22.9145630442 -22.9145630442 Force two-norm initial, final = 0.178117 5.68998e-07 Force max component initial, final = 0.1712 3.85241e-07 Final line search alpha, max atom move = 1 3.85241e-07 Iterations, force evaluations = 575 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6124 | 1.6124 | 1.6124 | 0.0 | 82.77 Neigh | 0.059057 | 0.059057 | 0.059057 | 0.0 | 3.03 Comm | 0.051614 | 0.051614 | 0.051614 | 0.0 | 2.65 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.04 Other | | 0.2241 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 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 : 679008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679008 -22.906703 -22.906703 40.709315 -10.680571 0.7368149 132.0717 -22.906703 0 679100 -22.907208 -22.907208 0.029414995 -0.18244515 0.070378931 0.2003112 -22.907208 0 679200 -22.907209 -22.907209 -0.069844776 -0.3555497 0.28965496 -0.1436396 -22.907209 0 679300 -22.907209 -22.907209 -0.034045147 -0.26768243 0.067000484 0.098546504 -22.907209 0 679400 -22.907209 -22.907209 5.7072483e-05 -0.0057928922 0.0058522753 0.00011183434 -22.907209 0 679500 -22.907209 -22.907209 -0.00021892818 -0.0004283333 -0.00036649622 0.00013804496 -22.907209 0 679600 -22.907209 -22.907209 -0.0001840804 -0.00019463346 -0.00022964218 -0.00012796556 -22.907209 0 679700 -22.907209 -22.907209 -3.7433321e-06 2.6108003e-06 -1.5813924e-05 1.9731279e-06 -22.907209 0 679800 -22.907209 -22.907209 4.8689366e-07 1.8974352e-06 2.3535283e-07 -6.72107e-07 -22.907209 0 679900 -22.907209 -22.907209 -3.481984e-09 3.5479215e-09 -4.391552e-09 -9.6023216e-09 -22.907209 0 679914 -22.907209 -22.907209 3.0815727e-10 4.9609958e-10 4.7072318e-10 -4.2350937e-11 -22.907209 0 Loop time of 3.05327 on 1 procs for 906 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 = -22.9067033293 -22.9072090615 -22.9072090615 Force two-norm initial, final = 0.142755 1.13313e-12 Force max component initial, final = 0.137216 5.15598e-13 Final line search alpha, max atom move = 1 5.15598e-13 Iterations, force evaluations = 906 1809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.489 | 2.489 | 2.489 | 0.0 | 81.52 Neigh | 0.053899 | 0.053899 | 0.053899 | 0.0 | 1.77 Comm | 0.11665 | 0.11665 | 0.11665 | 0.0 | 3.82 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.04 Other | | 0.3923 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59484 ave 59484 max 59484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59484 Ave neighs/atom = 512.793 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 : 679914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679914 -22.901322 -22.901322 30.278625 -9.7334969 0.84858263 99.720791 -22.901322 0 680000 -22.901611 -22.901611 1.6125732 3.2366892 1.2501543 0.35087628 -22.901611 0 680100 -22.901616 -22.901616 -0.019873328 0.051867626 0.098044888 -0.2095325 -22.901616 0 680200 -22.901617 -22.901617 -0.036445477 0.047049534 -0.077769301 -0.078616662 -22.901617 0 680300 -22.901617 -22.901617 -0.044959731 -0.12295217 -0.1785694 0.16664238 -22.901617 0 680400 -22.901617 -22.901617 -0.0013116032 0.0039064768 0.00096844001 -0.0088097265 -22.901617 0 680500 -22.901617 -22.901617 0.0042874226 0.0020669938 0.0018775349 0.0089177392 -22.901617 0 680543 -22.901617 -22.901617 0.0056089126 0.0066591041 0.0058842366 0.0042833972 -22.901617 0 Loop time of 2.03083 on 1 procs for 629 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 = -22.9013219574 -22.9016167222 -22.9016167222 Force two-norm initial, final = 0.107961 1.02716e-05 Force max component initial, final = 0.103637 6.92245e-06 Final line search alpha, max atom move = 1 6.92245e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6729 | 1.6729 | 1.6729 | 0.0 | 82.38 Neigh | 0.050039 | 0.050039 | 0.050039 | 0.0 | 2.46 Comm | 0.067664 | 0.067664 | 0.067664 | 0.0 | 3.33 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.04 Other | | 0.2393 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59532 ave 59532 max 59532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59532 Ave neighs/atom = 513.207 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 : 680543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680543 -22.897561 -22.897561 21.099711 -6.724151 0.33036133 69.692924 -22.897561 0 680600 -22.897704 -22.897704 0.021744324 -0.31634939 0.59408017 -0.21249781 -22.897704 0 680700 -22.897707 -22.897707 0.18085071 0.46137157 -0.36688928 0.44806982 -22.897707 0 680800 -22.897707 -22.897707 -0.074690425 -0.0039327181 -0.099200901 -0.12093766 -22.897707 0 680900 -22.897707 -22.897707 0.0034724766 0.015235698 -0.0011097229 -0.0037085451 -22.897707 0 680933 -22.897707 -22.897707 -0.0028738305 -0.0022927753 0.001135911 -0.0074646273 -22.897707 0 Loop time of 1.33643 on 1 procs for 390 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 = -22.8975609215 -22.8977066394 -22.8977066394 Force two-norm initial, final = 0.0754181 9.9319e-06 Force max component initial, final = 0.0724474 7.75968e-06 Final line search alpha, max atom move = 1 7.75968e-06 Iterations, force evaluations = 390 779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0853 | 1.0853 | 1.0853 | 0.0 | 81.21 Neigh | 0.042699 | 0.042699 | 0.042699 | 0.0 | 3.19 Comm | 0.024145 | 0.024145 | 0.024145 | 0.0 | 1.81 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.04 Other | | 0.1836 | | | 13.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59548 ave 59548 max 59548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59548 Ave neighs/atom = 513.345 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 : 680933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680933 -22.895371 -22.895371 11.985487 -4.217968 0.17450583 39.999924 -22.895371 0 681000 -22.895421 -22.895421 -0.33572161 -0.45164884 -1.6442237 1.0887077 -22.895421 0 681100 -22.895421 -22.895421 0.040332418 0.040060199 0.053857297 0.027079757 -22.895421 0 681165 -22.895421 -22.895421 0.0042169003 0.0057577765 0.0060084728 0.00088445154 -22.895421 0 Loop time of 0.791342 on 1 procs for 232 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 = -22.8953712805 -22.8954211654 -22.8954211654 Force two-norm initial, final = 0.0433451 8.73754e-06 Force max component initial, final = 0.041588 6.24758e-06 Final line search alpha, max atom move = 1 6.24758e-06 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66771 | 0.66771 | 0.66771 | 0.0 | 84.38 Neigh | 0.0046482 | 0.0046482 | 0.0046482 | 0.0 | 0.59 Comm | 0.01435 | 0.01435 | 0.01435 | 0.0 | 1.81 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.04 Other | | 0.1043 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59514 ave 59514 max 59514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59514 Ave neighs/atom = 513.052 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 : 681165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681165 -22.894726 -22.894726 4.4881181 0.59411044 0.069458923 12.800785 -22.894726 0 681200 -22.894731 -22.894731 0.39735081 -0.62185263 0.79208189 1.0218232 -22.894731 0 681300 -22.894731 -22.894731 -0.056297046 -0.21075068 0.012862299 0.028997241 -22.894731 0 681400 -22.894731 -22.894731 0.0034374258 -0.013329214 0.0073999794 0.016241511 -22.894731 0 681500 -22.894731 -22.894731 0.0025294876 -0.011517039 0.01005581 0.0090496916 -22.894731 0 681600 -22.894731 -22.894731 0.00042811087 0.0004531963 -0.00011331119 0.0009444475 -22.894731 0 681631 -22.894731 -22.894731 0.0029476536 0.0033195055 -0.00028753023 0.0058109856 -22.894731 0 Loop time of 1.51569 on 1 procs for 466 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 = -22.8947259826 -22.8947308528 -22.8947308528 Force two-norm initial, final = 0.0137727 7.00415e-06 Force max component initial, final = 0.0133103 6.04233e-06 Final line search alpha, max atom move = 1 6.04233e-06 Iterations, force evaluations = 466 931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2916 | 1.2916 | 1.2916 | 0.0 | 85.22 Neigh | 0.033974 | 0.033974 | 0.033974 | 0.0 | 2.24 Comm | 0.050551 | 0.050551 | 0.050551 | 0.0 | 3.34 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.0083787 | 0.0083787 | 0.0083787 | 0.0 | 0.55 Other | | 0.131 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 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 : 681631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681631 -22.89561 -22.89561 -4.1756575 1.7056367 0.27710009 -14.509709 -22.89561 0 681700 -22.895617 -22.895617 -0.43951252 -0.12489726 -0.36393739 -0.8297029 -22.895617 0 681800 -22.895617 -22.895617 -0.042764526 -0.036480672 -0.097961267 0.0061483616 -22.895617 0 681900 -22.895617 -22.895617 -0.0079879364 -0.0035617766 -0.021026661 0.00062462806 -22.895617 0 681945 -22.895617 -22.895617 0.005844072 0.0013733378 -0.0015202208 0.017679099 -22.895617 0 Loop time of 1.09062 on 1 procs for 314 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 = -22.8956100156 -22.8956170745 -22.8956170745 Force two-norm initial, final = 0.0157791 2.2058e-05 Force max component initial, final = 0.0150878 1.83835e-05 Final line search alpha, max atom move = 1 1.83835e-05 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96407 | 0.96407 | 0.96407 | 0.0 | 88.40 Neigh | 0.0027671 | 0.0027671 | 0.0027671 | 0.0 | 0.25 Comm | 0.034579 | 0.034579 | 0.034579 | 0.0 | 3.17 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.04 Other | | 0.08869 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59520 ave 59520 max 59520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59520 Ave neighs/atom = 513.103 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681945 -22.898031 -22.898031 -13.005424 3.7315062 -0.50013765 -42.247639 -22.898031 0 682000 -22.898087 -22.898087 -0.47544906 -0.73858198 -1.6132082 0.92544301 -22.898087 0 682100 -22.898088 -22.898088 -0.070846221 -0.18703865 -0.045874652 0.020374635 -22.898088 0 682200 -22.898088 -22.898088 -0.022188026 -0.036696807 -0.047035442 0.017168171 -22.898088 0 682300 -22.898088 -22.898088 -0.021964168 -0.040054331 -0.026645097 0.00080692535 -22.898088 0 682327 -22.898088 -22.898088 -1.6858408e-05 -1.535199e-05 -0.00010081122 6.5587983e-05 -22.898088 0 Loop time of 1.29171 on 1 procs for 382 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.8980309751 -22.898088011 -22.898088011 Force two-norm initial, final = 0.0456628 1.26879e-06 Force max component initial, final = 0.0439293 2.91274e-07 Final line search alpha, max atom move = 0.5 1.45637e-07 Iterations, force evaluations = 382 763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.109 | 1.109 | 1.109 | 0.0 | 85.85 Neigh | 0.016964 | 0.016964 | 0.016964 | 0.0 | 1.31 Comm | 0.022972 | 0.022972 | 0.022972 | 0.0 | 1.78 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.04 Other | | 0.1422 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59544 ave 59544 max 59544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59544 Ave neighs/atom = 513.31 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 : 682327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682327 -22.902026 -22.902026 -21.393456 5.3058515 -0.77020067 -68.716019 -22.902026 0 682400 -22.902179 -22.902179 -1.0709085 -3.0705514 -1.2891996 1.1470254 -22.902179 0 682500 -22.90218 -22.90218 -0.35470017 -0.68767498 -0.32742783 -0.048997693 -22.90218 0 682600 -22.90218 -22.90218 -0.1189759 -0.091383483 -0.26991041 0.0043661895 -22.90218 0 682700 -22.90218 -22.90218 -0.089049904 -0.065078212 -0.071078322 -0.13099318 -22.90218 0 682800 -22.90218 -22.90218 -0.011174059 -0.023181667 -0.038190843 0.027850332 -22.90218 0 682854 -22.90218 -22.90218 -0.0003521015 -0.0054802888 0.0097633923 -0.005339408 -22.90218 0 Loop time of 1.71762 on 1 procs for 527 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 = -22.902026294 -22.9021803239 -22.9021803239 Force two-norm initial, final = 0.0742111 1.44948e-05 Force max component initial, final = 0.0714434 1.01492e-05 Final line search alpha, max atom move = 1 1.01492e-05 Iterations, force evaluations = 527 1053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4362 | 1.4362 | 1.4362 | 0.0 | 83.62 Neigh | 0.053021 | 0.053021 | 0.053021 | 0.0 | 3.09 Comm | 0.058104 | 0.058104 | 0.058104 | 0.0 | 3.38 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.04 Other | | 0.1695 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 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 : 682854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682854 -22.907663 -22.907663 -28.516956 8.502488 -0.3766572 -93.676699 -22.907663 0 682900 -22.907941 -22.907941 -2.3950265 -1.5260571 -6.6893165 1.030294 -22.907941 0 683000 -22.907957 -22.907957 -0.69798316 3.3009317 -4.3113654 -1.0835158 -22.907957 0 683100 -22.907959 -22.907959 0.063980338 0.0053311666 -0.035864307 0.22247415 -22.907959 0 683200 -22.907959 -22.907959 -0.15794626 -0.21322354 0.022649546 -0.28326479 -22.907959 0 683300 -22.907959 -22.907959 0.0011573737 0.0010434418 0.0011177886 0.0013108908 -22.907959 0 683356 -22.907959 -22.907959 9.6915238e-05 0.00015774794 -9.1551846e-07 0.00013391329 -22.907959 0 Loop time of 1.71707 on 1 procs for 502 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 = -22.9076630355 -22.9079587551 -22.9079587551 Force two-norm initial, final = 0.101346 2.38213e-07 Force max component initial, final = 0.0973769 1.63935e-07 Final line search alpha, max atom move = 1 1.63935e-07 Iterations, force evaluations = 502 1003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4168 | 1.4168 | 1.4168 | 0.0 | 82.51 Neigh | 0.036179 | 0.036179 | 0.036179 | 0.0 | 2.11 Comm | 0.077781 | 0.077781 | 0.077781 | 0.0 | 4.53 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.04 Other | | 0.1855 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59480 ave 59480 max 59480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59480 Ave neighs/atom = 512.759 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 : 683356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683356 -22.915022 -22.915022 -37.465631 8.7837225 -1.266653 -119.91396 -22.915022 0 683400 -22.915492 -22.915492 9.1893903 20.560076 17.830634 -10.822539 -22.915492 0 683500 -22.915513 -22.915513 -0.039381068 -0.059465715 -0.045551551 -0.013125937 -22.915513 0 683600 -22.915513 -22.915513 -0.004540318 -0.0017954113 -0.0053109848 -0.0065145579 -22.915513 0 683700 -22.915513 -22.915513 -0.0011113834 -0.00083203049 -0.0013875781 -0.0011145417 -22.915513 0 683717 -22.915513 -22.915513 -1.7573481e-05 -2.2931922e-05 -1.7506701e-05 -1.2281821e-05 -22.915513 0 Loop time of 1.24391 on 1 procs for 361 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9150218492 -22.9155126468 -22.9155126468 Force two-norm initial, final = 0.129534 9.63569e-07 Force max component initial, final = 0.12462 2.19677e-07 Final line search alpha, max atom move = 0.5 1.09839e-07 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0911 | 1.0911 | 1.0911 | 0.0 | 87.71 Neigh | 0.027337 | 0.027337 | 0.027337 | 0.0 | 2.20 Comm | 0.022209 | 0.022209 | 0.022209 | 0.0 | 1.79 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.04 Other | | 0.1028 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59464 ave 59464 max 59464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59464 Ave neighs/atom = 512.621 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 : 683717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683717 -22.924191 -22.924191 -46.263669 9.0659686 -1.9860863 -145.87089 -22.924191 0 683800 -22.924921 -22.924921 -2.0939209 -3.8742987 0.33074632 -2.7382104 -22.924921 0 683900 -22.924928 -22.924928 -0.053983421 -0.051603961 -0.0145409 -0.095805402 -22.924928 0 684000 -22.924928 -22.924928 -0.014662261 0.034025392 -0.063455047 -0.014557127 -22.924928 0 684100 -22.924928 -22.924928 -0.00093116548 -0.0018364381 -0.0019144383 0.00095737997 -22.924928 0 684200 -22.924928 -22.924928 0.0010284257 0.0014354069 0.00066094446 0.00098892585 -22.924928 0 684289 -22.924928 -22.924928 -0.00062077003 -0.00054321956 -0.00072213404 -0.00059695649 -22.924928 0 Loop time of 1.91243 on 1 procs for 572 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 = -22.9241907467 -22.9249280623 -22.9249280623 Force two-norm initial, final = 0.157451 1.16356e-06 Force max component initial, final = 0.151547 7.49971e-07 Final line search alpha, max atom move = 1 7.49971e-07 Iterations, force evaluations = 572 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.566 | 1.566 | 1.566 | 0.0 | 81.88 Neigh | 0.082073 | 0.082073 | 0.082073 | 0.0 | 4.29 Comm | 0.046626 | 0.046626 | 0.046626 | 0.0 | 2.44 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.04 Other | | 0.2169 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59504 ave 59504 max 59504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59504 Ave neighs/atom = 512.966 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 : 684289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684289 -22.935268 -22.935268 -54.175957 8.7273976 -1.1151933 -170.14008 -22.935268 0 684300 -22.936078 -22.936078 -4.2976448 -44.036801 -1.438682 32.582548 -22.936078 0 684400 -22.936295 -22.936295 1.2647665 0.66139037 1.5709919 1.5619173 -22.936295 0 684500 -22.936296 -22.936296 0.12946436 0.43842713 -0.4376568 0.38762276 -22.936296 0 684600 -22.936296 -22.936296 -0.3071112 0.2050399 -0.57611364 -0.55025987 -22.936296 0 684700 -22.936296 -22.936296 0.023284955 0.045623063 0.01331397 0.010917833 -22.936296 0 684800 -22.936296 -22.936296 0.00061999272 0.0021143287 -0.0016758074 0.0014214569 -22.936296 0 684805 -22.936296 -22.936296 -0.00024318673 -0.00085788678 0.00058084448 -0.0004525179 -22.936296 0 Loop time of 1.8046 on 1 procs for 516 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 = -22.9352684604 -22.9362962642 -22.9362962642 Force two-norm initial, final = 0.183599 1.18987e-06 Force max component initial, final = 0.176691 8.90463e-07 Final line search alpha, max atom move = 1 8.90463e-07 Iterations, force evaluations = 516 1031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4492 | 1.4492 | 1.4492 | 0.0 | 80.31 Neigh | 0.061257 | 0.061257 | 0.061257 | 0.0 | 3.39 Comm | 0.073323 | 0.073323 | 0.073323 | 0.0 | 4.06 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.04 Other | | 0.2199 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 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 : 684805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684805 -22.948318 -22.948318 -61.738797 7.8194272 -0.043996537 -192.99182 -22.948318 0 684900 -22.949661 -22.949661 -0.59450016 0.044388423 -0.63284418 -1.1950447 -22.949661 0 685000 -22.949674 -22.949674 -0.21674372 -0.19738358 -0.37980321 -0.073044373 -22.949674 0 685100 -22.949674 -22.949674 0.030971494 0.22313638 0.18755581 -0.31777771 -22.949674 0 685200 -22.949674 -22.949674 0.1280055 0.075637189 -0.039582193 0.34796151 -22.949674 0 685300 -22.949674 -22.949674 0.0017797845 0.0045886403 -0.0045329121 0.0052836252 -22.949674 0 685400 -22.949674 -22.949674 3.1344059e-07 4.7196671e-05 -9.7230382e-05 5.0974033e-05 -22.949674 0 685500 -22.949674 -22.949674 -8.177638e-07 4.1532198e-06 -9.2758035e-06 2.6692923e-06 -22.949674 0 685511 -22.949674 -22.949674 -1.4827404e-08 -2.2259804e-08 8.3135637e-08 -1.0535804e-07 -22.949674 0 Loop time of 2.43811 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9483182975 -22.9496743572 -22.9496743572 Force two-norm initial, final = 0.20825 8.36447e-09 Force max component initial, final = 0.200331 1.79294e-09 Final line search alpha, max atom move = 0.5 8.9647e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0424 | 2.0424 | 2.0424 | 0.0 | 83.77 Neigh | 0.033728 | 0.033728 | 0.033728 | 0.0 | 1.38 Comm | 0.08256 | 0.08256 | 0.08256 | 0.0 | 3.39 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.04 Other | | 0.2782 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 29 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 : 685511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685511 -22.963348 -22.963348 -70.61711 3.2880029 -0.062176587 -215.07716 -22.963348 0 685600 -22.965043 -22.965043 -0.84604048 -1.9430662 0.22363404 -0.81868925 -22.965043 0 685700 -22.96506 -22.96506 0.35760738 -0.4151053 0.37695095 1.1109765 -22.96506 0 685800 -22.96506 -22.96506 0.017930548 -0.054688192 0.012677384 0.095802451 -22.96506 0 685900 -22.96506 -22.96506 0.00050172791 0.002437776 0.0052890287 -0.006221621 -22.96506 0 685972 -22.96506 -22.96506 1.702248e-07 -5.2373582e-06 5.0328537e-06 7.1517882e-07 -22.96506 0 Loop time of 1.59285 on 1 procs for 461 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9633482779 -22.9650601061 -22.9650601061 Force two-norm initial, final = 0.231929 4.38083e-08 Force max component initial, final = 0.223141 1.02427e-08 Final line search alpha, max atom move = 0.5 5.12137e-09 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3744 | 1.3744 | 1.3744 | 0.0 | 86.29 Neigh | 0.053669 | 0.053669 | 0.053669 | 0.0 | 3.37 Comm | 0.028556 | 0.028556 | 0.028556 | 0.0 | 1.79 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.03 Other | | 0.1355 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 685972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685972 -22.980193 -22.980193 -75.799826 -0.96840142 2.8244971 -229.25557 -22.980193 0 686000 -22.982052 -22.982052 -7.7439633 -6.4210586 -28.498454 11.687623 -22.982052 0 686100 -22.982208 -22.982208 -1.1383157 -3.5776091 -6.3649294 6.5275915 -22.982208 0 686200 -22.98221 -22.98221 -0.23858099 0.19970686 -0.9569327 0.041482872 -22.98221 0 686300 -22.982211 -22.982211 -0.046774418 0.10824376 -0.064782574 -0.18378444 -22.982211 0 686400 -22.982211 -22.982211 -0.0031332937 -0.013789553 -0.063819639 0.068209311 -22.982211 0 686500 -22.982211 -22.982211 -0.0031190221 -0.004824099 -0.011139245 0.0066062773 -22.982211 0 686600 -22.982211 -22.982211 -0.0040662028 -0.0065355647 -0.0040939396 -0.0015691042 -22.982211 0 686678 -22.982211 -22.982211 8.6571755e-07 -1.8902047e-05 2.4888669e-05 -3.3894691e-06 -22.982211 0 Loop time of 2.43189 on 1 procs for 706 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9801934039 -22.9822105492 -22.9822105492 Force two-norm initial, final = 0.247501 3.43772e-07 Force max component initial, final = 0.237714 6.28533e-08 Final line search alpha, max atom move = 0.5 3.14267e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0326 | 2.0326 | 2.0326 | 0.0 | 83.58 Neigh | 0.13538 | 0.13538 | 0.13538 | 0.0 | 5.57 Comm | 0.043571 | 0.043571 | 0.043571 | 0.0 | 1.79 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.04 Other | | 0.2193 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 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 : 686678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686678 -22.998372 -22.998372 -81.68317 -8.829191 4.2075555 -240.42787 -22.998372 0 686700 -23.000347 -23.000347 -6.4546681 -7.9992147 -3.2619575 -8.102832 -23.000347 0 686800 -23.000589 -23.000589 0.72869858 -3.7157505 3.1248953 2.776951 -23.000589 0 686900 -23.000597 -23.000597 0.24522781 0.10067488 0.36724962 0.26775893 -23.000597 0 687000 -23.000597 -23.000597 0.048692332 -0.064032027 0.13207401 0.078035009 -23.000597 0 687100 -23.000597 -23.000597 0.014011613 0.038506006 0.066022666 -0.062493832 -23.000597 0 687200 -23.000597 -23.000597 0.00018210832 0.00041102454 -0.00014342991 0.00027873032 -23.000597 0 687300 -23.000597 -23.000597 6.3467576e-05 0.00012091642 0.0001392414 -6.9755091e-05 -23.000597 0 687400 -23.000597 -23.000597 8.896899e-08 4.5640487e-07 -6.2812597e-07 4.3862807e-07 -23.000597 0 687500 -23.000597 -23.000597 4.1455077e-07 3.19861e-07 4.9629797e-07 4.2749334e-07 -23.000597 0 687600 -23.000597 -23.000597 -6.6500751e-09 1.195808e-09 -1.2958404e-08 -8.187629e-09 -23.000597 0 687686 -23.000597 -23.000597 6.1488938e-10 1.028606e-09 -2.9928325e-13 8.1636146e-10 -23.000597 0 Loop time of 3.45345 on 1 procs for 1008 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 = -22.9983717513 -23.000597404 -23.000597404 Force two-norm initial, final = 0.259677 1.94788e-12 Force max component initial, final = 0.249148 1.06513e-12 Final line search alpha, max atom move = 1 1.06513e-12 Iterations, force evaluations = 1008 2015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8826 | 2.8826 | 2.8826 | 0.0 | 83.47 Neigh | 0.12069 | 0.12069 | 0.12069 | 0.0 | 3.49 Comm | 0.15653 | 0.15653 | 0.15653 | 0.0 | 4.53 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.01 Modify | 0.0013049 | 0.0013049 | 0.0013049 | 0.0 | 0.04 Other | | 0.292 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 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 : 687686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687686 -23.016971 -23.016971 -80.420664 -17.806169 10.154166 -233.60999 -23.016971 0 687700 -23.018792 -23.018792 33.59734 40.828783 -56.606015 116.56925 -23.018792 0 687800 -23.019132 -23.019132 -1.3253359 -9.6641139 4.6700522 1.0180538 -23.019132 0 687900 -23.019139 -23.019139 0.48930775 0.095587606 0.79732203 0.57501363 -23.019139 0 688000 -23.019139 -23.019139 -0.062619368 -0.52464695 0.17212521 0.16466364 -23.019139 0 688100 -23.01914 -23.01914 0.00011151171 0.00032035347 -0.00019688438 0.00021106602 -23.01914 0 688200 -23.01914 -23.01914 1.5916652e-05 2.006027e-05 9.4863557e-06 1.820333e-05 -23.01914 0 688245 -23.01914 -23.01914 -1.0376836e-06 9.3152695e-07 9.4677051e-08 -4.1392547e-06 -23.01914 0 Loop time of 1.95796 on 1 procs for 559 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 = -23.0169712894 -23.0191395154 -23.0191395154 Force two-norm initial, final = 0.253385 4.64108e-09 Force max component initial, final = 0.241933 4.28714e-09 Final line search alpha, max atom move = 1 4.28714e-09 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6072 | 1.6072 | 1.6072 | 0.0 | 82.08 Neigh | 0.089672 | 0.089672 | 0.089672 | 0.0 | 4.58 Comm | 0.059499 | 0.059499 | 0.059499 | 0.0 | 3.04 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.04 Other | | 0.2007 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 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 : 688245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688245 -23.034352 -23.034352 -75.13725 -29.844281 17.194157 -212.76163 -23.034352 0 688300 -23.036077 -23.036077 4.9853251 6.3675243 -1.8240219 10.412473 -23.036077 0 688400 -23.036137 -23.036137 0.55651886 1.2028991 -1.1256178 1.5922753 -23.036137 0 688500 -23.036138 -23.036138 -0.0086293253 0.022593336 0.0029177714 -0.051399083 -23.036138 0 688600 -23.036138 -23.036138 0.027641969 0.027539274 0.029182143 0.02620449 -23.036138 0 688700 -23.036138 -23.036138 -1.5640431e-05 -1.9205273e-05 -1.2654223e-05 -1.5061797e-05 -23.036138 0 688800 -23.036138 -23.036138 -5.8217152e-06 -9.790366e-06 -1.0450129e-05 2.7753489e-06 -23.036138 0 688900 -23.036138 -23.036138 -6.8951998e-09 -6.2748446e-09 -5.4455078e-10 -1.3866204e-08 -23.036138 0 688984 -23.036138 -23.036138 -2.9513015e-10 -7.6350078e-10 -3.9088318e-10 2.6899351e-10 -23.036138 0 Loop time of 2.54906 on 1 procs for 739 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 = -23.0343522056 -23.036137807 -23.036137807 Force two-norm initial, final = 0.232697 1.15713e-12 Force max component initial, final = 0.220214 7.89786e-13 Final line search alpha, max atom move = 1 7.89786e-13 Iterations, force evaluations = 739 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0615 | 2.0615 | 2.0615 | 0.0 | 80.87 Neigh | 0.12163 | 0.12163 | 0.12163 | 0.0 | 4.77 Comm | 0.1191 | 0.1191 | 0.1191 | 0.0 | 4.67 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.017048 | 0.017048 | 0.017048 | 0.0 | 0.67 Other | | 0.2296 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 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 : 688984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688984 -23.048335 -23.048335 -58.933587 -41.155285 28.038604 -163.68408 -23.048335 0 689000 -23.04926 -23.04926 -2.6004425 -0.52461008 13.196843 -20.473561 -23.04926 0 689100 -23.049406 -23.049406 2.967226 -1.3621015 -0.8356742 11.099454 -23.049406 0 689200 -23.04941 -23.04941 0.34885992 0.01123215 0.95587282 0.079474798 -23.04941 0 689300 -23.049411 -23.049411 0.19658824 0.15085304 -0.28734498 0.72625667 -23.049411 0 689400 -23.049411 -23.049411 -0.0066323269 -0.0022536187 -0.018262088 0.00061872605 -23.049411 0 689500 -23.049411 -23.049411 -0.0068585566 -0.012956619 -0.0031585508 -0.0044604997 -23.049411 0 689600 -23.049411 -23.049411 -0.0002711125 -0.0004340782 7.2351608e-05 -0.00045161091 -23.049411 0 689690 -23.049411 -23.049411 -1.0493538e-09 7.2248816e-08 -1.1658178e-07 4.11849e-08 -23.049411 0 Loop time of 2.50768 on 1 procs for 706 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0483352029 -23.0494109572 -23.0494109572 Force two-norm initial, final = 0.184558 5.97724e-10 Force max component initial, final = 0.16933 1.29737e-10 Final line search alpha, max atom move = 0.5 6.48687e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8997 | 1.8997 | 1.8997 | 0.0 | 75.76 Neigh | 0.15698 | 0.15698 | 0.15698 | 0.0 | 6.26 Comm | 0.13251 | 0.13251 | 0.13251 | 0.0 | 5.28 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.04 Other | | 0.3173 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 Neighbor list builds = 66 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 : 689690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689690 -23.056705 -23.056705 -37.574105 -53.786186 39.940342 -98.87647 -23.056705 0 689700 -23.056964 -23.056964 -9.4187567 -52.691362 20.858052 3.5770407 -23.056964 0 689800 -23.057073 -23.057073 -0.42318902 -0.15954924 -0.042368012 -1.0676498 -23.057073 0 689900 -23.057074 -23.057074 -0.37651023 0.010757555 -0.2799168 -0.86037145 -23.057074 0 690000 -23.057074 -23.057074 -0.12718697 0.0011441807 -0.76371559 0.3810105 -23.057074 0 690100 -23.057075 -23.057075 0.0099961335 -0.028085712 0.033715346 0.024358766 -23.057075 0 690200 -23.057075 -23.057075 0.0069102422 -0.0090319804 0.039627913 -0.0098652058 -23.057075 0 690300 -23.057075 -23.057075 0.0028917497 0.0056983764 -0.00043046315 0.0034073358 -23.057075 0 690306 -23.057075 -23.057075 0.0017144205 0.0007408785 0.0022393249 0.0021630582 -23.057075 0 Loop time of 2.14232 on 1 procs for 616 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 = -23.0567049012 -23.0570746589 -23.0570746589 Force two-norm initial, final = 0.127319 3.96366e-06 Force max component initial, final = 0.102248 2.31469e-06 Final line search alpha, max atom move = 1 2.31469e-06 Iterations, force evaluations = 616 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7795 | 1.7795 | 1.7795 | 0.0 | 83.07 Neigh | 0.025836 | 0.025836 | 0.025836 | 0.0 | 1.21 Comm | 0.10099 | 0.10099 | 0.10099 | 0.0 | 4.71 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.04 Other | | 0.235 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 690306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690306 -23.05847 -23.05847 -7.8568179 -55.480395 50.333141 -18.423199 -23.05847 0 690400 -23.058494 -23.058494 -0.52781043 -0.2861547 -0.67686413 -0.62041245 -23.058494 0 690500 -23.058494 -23.058494 -0.15143727 -0.11473093 -0.11875269 -0.2208282 -23.058494 0 690600 -23.058494 -23.058494 -0.024902713 -0.0096017177 -0.079889875 0.014783454 -23.058494 0 690700 -23.058494 -23.058494 -0.0013509297 0.0022580136 -0.0038486154 -0.0024621873 -23.058494 0 690800 -23.058494 -23.058494 0.0001439523 0.0013497511 0.00050865183 -0.001426546 -23.058494 0 690900 -23.058494 -23.058494 0.00038331011 0.00028821136 0.00082987953 3.1839458e-05 -23.058494 0 691000 -23.058494 -23.058494 0.00024986647 -0.00010093315 0.00017742901 0.00067310356 -23.058494 0 691019 -23.058494 -23.058494 3.5874632e-06 3.264158e-06 4.4544407e-06 3.0437908e-06 -23.058494 0 Loop time of 2.37167 on 1 procs for 713 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0584703769 -23.0584943876 -23.0584943876 Force two-norm initial, final = 0.0799534 2.39271e-07 Force max component initial, final = 0.0573593 5.565e-08 Final line search alpha, max atom move = 0.5 2.7825e-08 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.02 | 2.02 | 2.02 | 0.0 | 85.17 Neigh | 0.0071199 | 0.0071199 | 0.0071199 | 0.0 | 0.30 Comm | 0.097594 | 0.097594 | 0.097594 | 0.0 | 4.11 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.04 Other | | 0.2459 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 691019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691019 -23.054556 -23.054556 19.314352 -53.439318 58.663141 52.719233 -23.054556 0 691100 -23.054667 -23.054667 0.014960052 0.13461738 0.039024838 -0.12876206 -23.054667 0 691200 -23.054667 -23.054667 -0.010922225 0.05412134 -0.022525558 -0.064362456 -23.054667 0 691300 -23.054667 -23.054667 0.0048176815 0.0018445739 0.022823579 -0.010215108 -23.054667 0 691374 -23.054667 -23.054667 8.1943755e-07 -7.59605e-06 1.2987526e-05 -2.9331632e-06 -23.054667 0 Loop time of 1.19642 on 1 procs for 355 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0545560135 -23.0546673147 -23.0546673147 Force two-norm initial, final = 0.0999333 4.34411e-07 Force max component initial, final = 0.0606471 1.18171e-07 Final line search alpha, max atom move = 0.5 5.90854e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96883 | 0.96883 | 0.96883 | 0.0 | 80.98 Neigh | 0.042402 | 0.042402 | 0.042402 | 0.0 | 3.54 Comm | 0.049477 | 0.049477 | 0.049477 | 0.0 | 4.14 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.04 Other | | 0.1352 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691374 -23.047211 -23.047211 36.117183 -47.590666 57.779985 98.162231 -23.047211 0 691400 -23.047523 -23.047523 -5.5577708 0.3928662 -11.986444 -5.0797343 -23.047523 0 691500 -23.047552 -23.047552 -0.035471728 -0.24501033 0.071997607 0.066597541 -23.047552 0 691600 -23.047552 -23.047552 0.047971144 0.13762143 -0.0079345336 0.014226537 -23.047552 0 691700 -23.047552 -23.047552 0.021390277 0.01194914 0.0040636595 0.048158032 -23.047552 0 691800 -23.047552 -23.047552 0.0050927594 0.0053425298 0.0038115308 0.0061242175 -23.047552 0 691900 -23.047552 -23.047552 -0.00087997372 -0.0010481874 -0.00044065255 -0.0011510812 -23.047552 0 692000 -23.047552 -23.047552 9.8492502e-06 -2.841096e-05 4.0157104e-05 1.7801607e-05 -23.047552 0 692085 -23.047552 -23.047552 5.323612e-09 2.7581625e-07 -4.8880008e-08 -2.109654e-07 -23.047552 0 Loop time of 2.49175 on 1 procs for 711 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0472112328 -23.0475520179 -23.0475520179 Force two-norm initial, final = 0.131505 1.41906e-09 Force max component initial, final = 0.101493 3.55852e-10 Final line search alpha, max atom move = 0.5 1.77926e-10 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1055 | 2.1055 | 2.1055 | 0.0 | 84.50 Neigh | 0.040525 | 0.040525 | 0.040525 | 0.0 | 1.63 Comm | 0.10451 | 0.10451 | 0.10451 | 0.0 | 4.19 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.04 Other | | 0.24 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 22 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 : 692085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692085 -23.038627 -23.038627 44.277659 -40.131127 53.193835 119.77027 -23.038627 0 692100 -23.039012 -23.039012 -2.9026842 -13.546373 3.788863 1.0494571 -23.039012 0 692200 -23.039102 -23.039102 0.25604807 1.4982217 1.1957953 -1.9258728 -23.039102 0 692300 -23.039105 -23.039105 0.53190535 1.3371833 0.067952085 0.19058066 -23.039105 0 692400 -23.039105 -23.039105 0.16043343 -0.0035488318 0.84683128 -0.36198216 -23.039105 0 692500 -23.039105 -23.039105 0.033052381 0.046809634 0.026322016 0.026025493 -23.039105 0 692600 -23.039105 -23.039105 0.00038681541 0.010468081 -0.017115004 0.0078073692 -23.039105 0 692700 -23.039105 -23.039105 -0.00028479684 -0.00069107422 -0.00084765788 0.0006843416 -23.039105 0 692792 -23.039105 -23.039105 -8.4511022e-08 -6.9947039e-08 -2.5235857e-07 6.8772542e-08 -23.039105 0 Loop time of 2.3936 on 1 procs for 707 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0386271528 -23.0391051586 -23.0391051586 Force two-norm initial, final = 0.146723 1.06381e-08 Force max component initial, final = 0.123859 2.45011e-09 Final line search alpha, max atom move = 0.5 1.22506e-09 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.995 | 1.995 | 1.995 | 0.0 | 83.35 Neigh | 0.058044 | 0.058044 | 0.058044 | 0.0 | 2.42 Comm | 0.097989 | 0.097989 | 0.097989 | 0.0 | 4.09 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.04 Other | | 0.2414 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 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 : 692792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692792 -23.030324 -23.030324 43.325259 -33.686792 45.367545 118.29502 -23.030324 0 692800 -23.030641 -23.030641 -22.732705 -1.2284975 -30.922608 -36.04701 -23.030641 0 692900 -23.030785 -23.030785 -0.46339654 -0.40405637 -0.25471144 -0.73142182 -23.030785 0 693000 -23.030786 -23.030786 -0.11357645 -0.0020356975 -0.18162552 -0.15706813 -23.030786 0 693100 -23.030786 -23.030786 -0.039583785 -0.076567619 -0.083313231 0.041129495 -23.030786 0 693200 -23.030786 -23.030786 0.0064241919 0.0058150199 0.005306982 0.0081505737 -23.030786 0 693300 -23.030786 -23.030786 0.00021422449 -0.0023583248 0.0014940754 0.0015069229 -23.030786 0 693400 -23.030786 -23.030786 -2.657003e-05 -1.794205e-05 -3.3278674e-05 -2.8489368e-05 -23.030786 0 693498 -23.030786 -23.030786 -4.9993889e-09 -8.5397242e-08 6.5260256e-08 5.138819e-09 -23.030786 0 Loop time of 2.38554 on 1 procs for 706 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0303236993 -23.0307857403 -23.0307857403 Force two-norm initial, final = 0.140669 7.55817e-10 Force max component initial, final = 0.122364 2.08098e-10 Final line search alpha, max atom move = 0.5 1.04049e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0436 | 2.0436 | 2.0436 | 0.0 | 85.67 Neigh | 0.038872 | 0.038872 | 0.038872 | 0.0 | 1.63 Comm | 0.085541 | 0.085541 | 0.085541 | 0.0 | 3.59 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.04 Other | | 0.2165 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59829 ave 59829 max 59829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59829 Ave neighs/atom = 515.767 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 : 693498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693498 -23.023153 -23.023153 38.289681 -25.604521 37.160935 103.31263 -23.023153 0 693500 -23.023179 -23.023179 1.4087283 17.231953 5.4603613 -18.46613 -23.023179 0 693600 -23.023505 -23.023505 -0.85134823 -0.8133475 -0.85835089 -0.88234632 -23.023505 0 693700 -23.023506 -23.023506 -0.50830447 -0.99062728 -0.11915816 -0.41512797 -23.023506 0 693800 -23.023507 -23.023507 -0.34761419 -0.23638605 -0.39081636 -0.41564016 -23.023507 0 693900 -23.023507 -23.023507 0.014617166 0.010894547 0.066410078 -0.033453127 -23.023507 0 694000 -23.023507 -23.023507 0.0063165418 0.0023513166 0.015223783 0.0013745259 -23.023507 0 694100 -23.023507 -23.023507 3.4354053e-05 -0.00015186453 0.00047414558 -0.00021921889 -23.023507 0 694200 -23.023507 -23.023507 2.8768716e-06 1.9499491e-06 1.1075192e-05 -4.3945265e-06 -23.023507 0 694204 -23.023507 -23.023507 -6.6139199e-08 5.1654101e-07 -2.7042238e-07 -4.4453623e-07 -23.023507 0 Loop time of 2.40087 on 1 procs for 706 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0231527034 -23.0235068099 -23.0235068099 Force two-norm initial, final = 0.121121 1.08076e-08 Force max component initial, final = 0.106893 2.51825e-09 Final line search alpha, max atom move = 0.5 1.25912e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0016 | 2.0016 | 2.0016 | 0.0 | 83.37 Neigh | 0.066567 | 0.066567 | 0.066567 | 0.0 | 2.77 Comm | 0.11455 | 0.11455 | 0.11455 | 0.0 | 4.77 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.04 Other | | 0.217 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59789 ave 59789 max 59789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59789 Ave neighs/atom = 515.422 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 : 694204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694204 -23.017582 -23.017582 29.646222 -18.362751 26.812058 80.48936 -23.017582 0 694300 -23.017799 -23.017799 0.61995113 0.77887584 -0.3842787 1.4652563 -23.017799 0 694400 -23.017799 -23.017799 -0.011855246 0.0076659203 -0.029744844 -0.013486815 -23.017799 0 694500 -23.017799 -23.017799 -0.00078469246 -0.0019367888 -0.0039108735 0.003493585 -23.017799 0 694559 -23.017799 -23.017799 7.6641432e-06 -2.4499905e-06 -3.0832358e-05 5.6274778e-05 -23.017799 0 Loop time of 1.19304 on 1 procs for 355 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0175818025 -23.0177991794 -23.0177991794 Force two-norm initial, final = 0.0933562 1.97979e-06 Force max component initial, final = 0.0832976 4.179e-07 Final line search alpha, max atom move = 0.5 2.0895e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9862 | 0.9862 | 0.9862 | 0.0 | 82.66 Neigh | 0.020273 | 0.020273 | 0.020273 | 0.0 | 1.70 Comm | 0.049348 | 0.049348 | 0.049348 | 0.0 | 4.14 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.03 Other | | 0.1367 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 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 : 694559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694559 -23.013841 -23.013841 19.365724 -13.287635 17.321184 54.063623 -23.013841 0 694600 -23.013934 -23.013934 6.728088 -1.5573451 9.9958725 11.745737 -23.013934 0 694700 -23.01394 -23.01394 -0.067176602 -0.17361196 -0.011951115 -0.015966733 -23.01394 0 694800 -23.01394 -23.01394 0.0058480157 0.0043461429 -0.00013808862 0.013335993 -23.01394 0 694804 -23.01394 -23.01394 -0.012508291 -0.018011313 -0.0081461203 -0.011367439 -23.01394 0 Loop time of 0.864064 on 1 procs for 245 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 = -23.0138408684 -23.0139404312 -23.0139404312 Force two-norm initial, final = 0.0627078 2.36474e-05 Force max component initial, final = 0.0559599 1.8646e-05 Final line search alpha, max atom move = 1 1.8646e-05 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70872 | 0.70872 | 0.70872 | 0.0 | 82.02 Neigh | 0.029772 | 0.029772 | 0.029772 | 0.0 | 3.45 Comm | 0.067944 | 0.067944 | 0.067944 | 0.0 | 7.86 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.04 Other | | 0.05719 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 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 : 694804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694804 -23.012051 -23.012051 9.5263773 -5.5923885 8.6265288 25.544992 -23.012051 0 694900 -23.012075 -23.012075 -0.18290345 -0.040207237 -0.52263861 0.014135506 -23.012075 0 695000 -23.012075 -23.012075 -0.12007159 -0.1040102 -0.23952301 -0.016681554 -23.012075 0 695100 -23.012075 -23.012075 0.0007778819 0.0054088475 -0.0042859794 0.0012107776 -23.012075 0 695200 -23.012075 -23.012075 -0.0040843137 0.0047159942 -0.007217288 -0.0097516473 -23.012075 0 695300 -23.012075 -23.012075 2.9992729e-06 2.8216636e-06 3.108395e-06 3.0677602e-06 -23.012075 0 695400 -23.012075 -23.012075 -1.3316714e-08 -5.5966299e-08 2.195177e-08 -5.9356147e-09 -23.012075 0 695411 -23.012075 -23.012075 -4.4240798e-09 3.2292887e-09 -8.87532e-09 -7.6262082e-09 -23.012075 0 Loop time of 2.00058 on 1 procs for 607 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 = -23.0120511053 -23.0120749504 -23.0120749504 Force two-norm initial, final = 0.0296721 2.45717e-11 Force max component initial, final = 0.0264442 9.18825e-12 Final line search alpha, max atom move = 1 9.18825e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.706 | 1.706 | 1.706 | 0.0 | 85.28 Neigh | 0.0052071 | 0.0052071 | 0.0052071 | 0.0 | 0.26 Comm | 0.063222 | 0.063222 | 0.063222 | 0.0 | 3.16 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.04 Other | | 0.2252 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 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 : 695411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695411 -23.012242 -23.012242 -0.34975787 0.5366386 -0.11273844 -1.4731738 -23.012242 0 695500 -23.012242 -23.012242 -0.0060347738 0.0088637278 -0.017098714 -0.0098693349 -23.012242 0 695600 -23.012242 -23.012242 -0.0008245841 -0.0010473676 0.0016879933 -0.0031143779 -23.012242 0 695700 -23.012242 -23.012242 -2.0284131e-05 -5.3461173e-05 2.8365384e-05 -3.5756605e-05 -23.012242 0 695800 -23.012242 -23.012242 -1.6770106e-07 -3.880714e-07 -3.8423091e-07 2.6919912e-07 -23.012242 0 695900 -23.012242 -23.012242 6.5751689e-08 6.6372714e-08 6.1349613e-08 6.953274e-08 -23.012242 0 696000 -23.012242 -23.012242 5.9962617e-10 9.0952256e-10 2.857375e-09 -1.968019e-09 -23.012242 0 696020 -23.012242 -23.012242 7.7536886e-10 9.9657178e-10 8.8240742e-10 4.4712738e-10 -23.012242 0 Loop time of 1.90343 on 1 procs for 609 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 = -23.0122421925 -23.0122422924 -23.0122422924 Force two-norm initial, final = 0.0017146 1.83717e-12 Force max component initial, final = 0.00152513 1.03172e-12 Final line search alpha, max atom move = 1 1.03172e-12 Iterations, force evaluations = 609 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6272 | 1.6272 | 1.6272 | 0.0 | 85.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046138 | 0.046138 | 0.046138 | 0.0 | 2.42 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.04 Other | | 0.2292 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696020 -23.014409 -23.014409 -11.414291 5.7209816 -9.5834901 -30.380365 -23.014409 0 696100 -23.01444 -23.01444 1.3659431 1.8477975 0.51320698 1.7368248 -23.01444 0 696200 -23.014441 -23.014441 0.062306965 0.102892 0.013946112 0.070082786 -23.014441 0 696300 -23.014441 -23.014441 0.11540454 0.28347922 -0.044512077 0.10724649 -23.014441 0 696400 -23.014441 -23.014441 -0.00025025887 -0.0006268855 -1.3447399e-05 -0.0001104437 -23.014441 0 696500 -23.014441 -23.014441 -1.6038268e-05 -4.8070746e-05 -1.5734439e-05 1.569038e-05 -23.014441 0 696600 -23.014441 -23.014441 -2.376631e-07 -1.0615169e-06 3.077996e-07 4.0727958e-08 -23.014441 0 696700 -23.014441 -23.014441 -1.7513777e-09 -1.8353612e-09 3.1890369e-09 -6.6078089e-09 -23.014441 0 696719 -23.014441 -23.014441 4.2523359e-09 1.2855405e-08 -3.6745136e-09 3.5761164e-09 -23.014441 0 Loop time of 2.27295 on 1 procs for 699 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 = -23.0144094553 -23.0144406099 -23.0144406099 Force two-norm initial, final = 0.0347429 1.44481e-11 Force max component initial, final = 0.0314517 1.33076e-11 Final line search alpha, max atom move = 1 1.33076e-11 Iterations, force evaluations = 699 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8909 | 1.8909 | 1.8909 | 0.0 | 83.19 Neigh | 0.012738 | 0.012738 | 0.012738 | 0.0 | 0.56 Comm | 0.053169 | 0.053169 | 0.053169 | 0.0 | 2.34 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.04 Other | | 0.3151 | | | 13.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 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 : 696719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696719 -23.018506 -23.018506 -19.022787 14.348126 -17.336147 -54.080341 -23.018506 0 696800 -23.018615 -23.018615 1.8674548 2.6066331 2.5076584 0.48807293 -23.018615 0 696900 -23.018615 -23.018615 -0.016989229 0.062535309 0.063378837 -0.17688183 -23.018615 0 697000 -23.018615 -23.018615 -0.029394872 0.057721964 0.05996035 -0.20586693 -23.018615 0 697100 -23.018615 -23.018615 -0.023869194 -0.014538892 -0.076977356 0.019908667 -23.018615 0 697200 -23.018615 -23.018615 -0.00016170033 0.012396831 0.0027973898 -0.015679322 -23.018615 0 697300 -23.018615 -23.018615 0.0050893744 -0.017830667 0.0074477486 0.025651042 -23.018615 0 697400 -23.018615 -23.018615 -0.0011766684 -0.0012920393 0.00018997034 -0.0024279364 -23.018615 0 697500 -23.018615 -23.018615 -1.5005109e-05 -1.2885618e-05 -2.3861072e-05 -8.2686369e-06 -23.018615 0 697600 -23.018615 -23.018615 -8.7042974e-09 3.9639042e-09 -5.5454906e-09 -2.4531306e-08 -23.018615 0 697622 -23.018615 -23.018615 -1.3262373e-09 -9.0181347e-10 -1.3528789e-09 -1.7240195e-09 -23.018615 0 Loop time of 2.93167 on 1 procs for 903 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 = -23.0185062499 -23.0186152728 -23.0186152728 Force two-norm initial, final = 0.0630234 3.24433e-12 Force max component initial, final = 0.0559833 1.78472e-12 Final line search alpha, max atom move = 1 1.78472e-12 Iterations, force evaluations = 903 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5242 | 2.5242 | 2.5242 | 0.0 | 86.10 Neigh | 0.02548 | 0.02548 | 0.02548 | 0.0 | 0.87 Comm | 0.1079 | 0.1079 | 0.1079 | 0.0 | 3.68 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.0011196 | 0.0011196 | 0.0011196 | 0.0 | 0.04 Other | | 0.2727 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697622 -23.02439 -23.02439 -28.83549 18.172813 -26.017785 -78.661499 -23.02439 0 697700 -23.024613 -23.024613 1.1409117 3.9956437 -1.4849331 0.91202439 -23.024613 0 697800 -23.024615 -23.024615 -0.051015133 -0.13030357 0.31570336 -0.33844519 -23.024615 0 697900 -23.024615 -23.024615 -0.007218922 -0.0019293727 -0.0099522316 -0.0097751618 -23.024615 0 698000 -23.024615 -23.024615 -0.00053300559 -0.0004378079 -0.00064494223 -0.00051626664 -23.024615 0 698100 -23.024615 -23.024615 -0.00028301359 -0.00031445355 -0.00016534894 -0.00036923828 -23.024615 0 698200 -23.024615 -23.024615 -0.0001683402 -0.0001357143 -0.00015984432 -0.00020946198 -23.024615 0 698300 -23.024615 -23.024615 -9.8645032e-05 -8.0652206e-05 -0.00010850494 -0.00010677795 -23.024615 0 698315 -23.024615 -23.024615 9.8596206e-06 -6.361164e-07 -2.5059933e-05 5.5274911e-05 -23.024615 0 Loop time of 2.30832 on 1 procs for 693 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 = -23.0243897006 -23.0246146656 -23.0246146656 Force two-norm initial, final = 0.0911641 6.75467e-08 Force max component initial, final = 0.0814189 5.7214e-08 Final line search alpha, max atom move = 1 5.7214e-08 Iterations, force evaluations = 693 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9505 | 1.9505 | 1.9505 | 0.0 | 84.50 Neigh | 0.044921 | 0.044921 | 0.044921 | 0.0 | 1.95 Comm | 0.056391 | 0.056391 | 0.056391 | 0.0 | 2.44 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.04 Other | | 0.2555 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 698315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698315 -23.031785 -23.031785 -35.149462 24.872884 -33.918066 -96.403205 -23.031785 0 698400 -23.03213 -23.03213 0.38422131 0.27913381 -0.22349506 1.0970252 -23.03213 0 698500 -23.032132 -23.032132 0.0048864667 0.040947748 -0.097632457 0.071344109 -23.032132 0 698600 -23.032132 -23.032132 -0.0083476548 -0.022046398 -0.0076268915 0.0046303253 -23.032132 0 698700 -23.032132 -23.032132 7.2587246e-05 0.00011528338 7.0484031e-05 3.1994333e-05 -23.032132 0 698800 -23.032132 -23.032132 2.7818089e-06 2.7666277e-06 3.0743845e-06 2.5044145e-06 -23.032132 0 698900 -23.032132 -23.032132 1.5243141e-08 1.528624e-08 1.6505455e-08 1.3937729e-08 -23.032132 0 699000 -23.032132 -23.032132 8.1050325e-09 3.9501224e-09 4.6978461e-09 1.5667129e-08 -23.032132 0 699050 -23.032132 -23.032132 7.3431596e-11 4.2157896e-11 -1.4082757e-10 3.1896446e-10 -23.032132 0 Loop time of 2.46652 on 1 procs for 735 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 = -23.0317851389 -23.0321324709 -23.0321324709 Force two-norm initial, final = 0.113017 6.22698e-13 Force max component initial, final = 0.0997639 3.30097e-13 Final line search alpha, max atom move = 1 3.30097e-13 Iterations, force evaluations = 735 1469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.016 | 2.016 | 2.016 | 0.0 | 81.73 Neigh | 0.055478 | 0.055478 | 0.055478 | 0.0 | 2.25 Comm | 0.13478 | 0.13478 | 0.13478 | 0.0 | 5.46 Output | 0.012399 | 0.012399 | 0.012399 | 0.0 | 0.50 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.04 Other | | 0.247 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 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 : 699050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699050 -23.040154 -23.040154 -39.914415 30.698764 -41.686274 -108.75573 -23.040154 0 699100 -23.040576 -23.040576 -0.30986961 -4.9459093 -0.09383892 4.1101394 -23.040576 0 699200 -23.040594 -23.040594 0.054194121 0.18435347 0.3337588 -0.35552991 -23.040594 0 699300 -23.040594 -23.040594 0.092438761 0.26799551 -0.06259811 0.071918881 -23.040594 0 699400 -23.040594 -23.040594 0.037361907 0.03663533 0.019691279 0.055759112 -23.040594 0 699500 -23.040594 -23.040594 0.0058349304 0.040352431 -0.0045195637 -0.018328076 -23.040594 0 699600 -23.040594 -23.040594 -0.00067166202 -0.00035444405 -0.0012174161 -0.00044312592 -23.040594 0 699700 -23.040594 -23.040594 0.0004518415 0.0006149959 0.00016311341 0.00057741519 -23.040594 0 699800 -23.040594 -23.040594 -3.6965149e-07 3.7535817e-07 -3.1181186e-07 -1.1725008e-06 -23.040594 0 699900 -23.040594 -23.040594 9.7116494e-08 7.9386499e-08 6.3456329e-08 1.4850666e-07 -23.040594 0 699953 -23.040594 -23.040594 5.7015034e-10 1.6234953e-08 5.4245299e-09 -1.9949032e-08 -23.040594 0 Loop time of 3.03452 on 1 procs for 903 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 = -23.0401535584 -23.0405942881 -23.0405942881 Force two-norm initial, final = 0.129185 2.73608e-11 Force max component initial, final = 0.112522 2.06409e-11 Final line search alpha, max atom move = 1 2.06409e-11 Iterations, force evaluations = 903 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5557 | 2.5557 | 2.5557 | 0.0 | 84.22 Neigh | 0.059287 | 0.059287 | 0.059287 | 0.0 | 1.95 Comm | 0.11163 | 0.11163 | 0.11163 | 0.0 | 3.68 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Modify | 0.0011234 | 0.0011234 | 0.0011234 | 0.0 | 0.04 Other | | 0.3065 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 699953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699953 -23.048585 -23.048585 -39.173648 38.139957 -48.346754 -107.31415 -23.048585 0 700000 -23.049008 -23.049008 1.819878 -2.3057849 -4.4772339 12.242653 -23.049008 0 700100 -23.049022 -23.049022 -0.079948328 -0.20168069 0.20165099 -0.23981528 -23.049022 0 700200 -23.049022 -23.049022 -0.096545413 0.17698589 -0.14979148 -0.31683064 -23.049022 0 700300 -23.049022 -23.049022 -0.0049850008 -0.017776159 -0.0069318376 0.0097529947 -23.049022 0 700400 -23.049022 -23.049022 -0.00019519748 0.00011077125 8.2927852e-05 -0.00077929153 -23.049022 0 700500 -23.049022 -23.049022 3.3973412e-07 -3.8580531e-07 1.7079268e-08 1.3879284e-06 -23.049022 0 700600 -23.049022 -23.049022 1.7238891e-08 1.1682763e-07 5.8971253e-08 -1.2408221e-07 -23.049022 0 700700 -23.049022 -23.049022 1.727447e-09 3.8340375e-08 -4.7366061e-08 1.4208027e-08 -23.049022 0 700749 -23.049022 -23.049022 -1.211617e-10 -2.8495541e-10 -9.1659301e-10 8.3806331e-10 -23.049022 0 Loop time of 2.63433 on 1 procs for 796 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 = -23.0485845149 -23.0490218334 -23.0490218334 Force two-norm initial, final = 0.132376 2.83055e-12 Force max component initial, final = 0.111002 9.47981e-13 Final line search alpha, max atom move = 1 9.47981e-13 Iterations, force evaluations = 796 1591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2457 | 2.2457 | 2.2457 | 0.0 | 85.25 Neigh | 0.04969 | 0.04969 | 0.04969 | 0.0 | 1.89 Comm | 0.091141 | 0.091141 | 0.091141 | 0.0 | 3.46 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.04 Other | | 0.2467 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 700749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700749 -23.055574 -23.055574 -31.332649 45.22956 -53.165022 -86.062485 -23.055574 0 700800 -23.055859 -23.055859 -6.9122162 -5.146088 -7.7932323 -7.7973284 -23.055859 0 700900 -23.055868 -23.055868 0.059054735 0.11980251 0.11961136 -0.06224966 -23.055868 0 701000 -23.055868 -23.055868 0.044580731 0.0471044 -0.048592512 0.13523031 -23.055868 0 701100 -23.055868 -23.055868 0.00048186704 0.00041797608 0.00056735664 0.00046026842 -23.055868 0 701104 -23.055868 -23.055868 -9.0283709e-07 -2.1196431e-05 1.3250291e-05 5.2376292e-06 -23.055868 0 Loop time of 1.17358 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 = linesearch alpha is zero Energy initial, next-to-last, final = -23.0555735134 -23.0558684256 -23.0558684256 Force two-norm initial, final = 0.117906 4.36393e-07 Force max component initial, final = 0.0889986 1.29499e-07 Final line search alpha, max atom move = 0.5 6.47493e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96601 | 0.96601 | 0.96601 | 0.0 | 82.31 Neigh | 0.035934 | 0.035934 | 0.035934 | 0.0 | 3.06 Comm | 0.052876 | 0.052876 | 0.052876 | 0.0 | 4.51 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.01 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.04 Other | | 0.1182 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 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 : 701104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701104 -23.059055 -23.059055 -14.852064 52.043748 -54.460318 -42.139623 -23.059055 0 701200 -23.059135 -23.059135 -0.11736397 0.16179003 -0.14443434 -0.36944762 -23.059135 0 701300 -23.059136 -23.059136 0.11387166 0.1016229 0.31670114 -0.076709076 -23.059136 0 701400 -23.059136 -23.059136 0.028234147 0.023202272 -0.0083082707 0.069808439 -23.059136 0 701500 -23.059136 -23.059136 -0.0026540144 -0.004504817 -0.0020613957 -0.0013958306 -23.059136 0 701600 -23.059136 -23.059136 0.00025437135 0.0010097638 -0.0002327706 -1.3879194e-05 -23.059136 0 701700 -23.059136 -23.059136 0.00089101252 0.001278276 -8.1620485e-05 0.0014763821 -23.059136 0 701800 -23.059136 -23.059136 -0.00013475616 -0.00022760527 -0.0001269126 -4.9750615e-05 -23.059136 0 701900 -23.059136 -23.059136 8.3619046e-07 2.7172555e-06 -5.3836003e-07 3.2967588e-07 -23.059136 0 702000 -23.059136 -23.059136 5.8432538e-08 -8.0219097e-08 5.4762401e-08 2.0075431e-07 -23.059136 0 702071 -23.059136 -23.059136 5.7651963e-10 4.4698175e-10 2.5145222e-09 -1.231945e-09 -23.059136 0 Loop time of 3.17317 on 1 procs for 967 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 = -23.0590550236 -23.0591356904 -23.0591356904 Force two-norm initial, final = 0.0902858 2.97486e-12 Force max component initial, final = 0.0563077 2.60016e-12 Final line search alpha, max atom move = 1 2.60016e-12 Iterations, force evaluations = 967 1931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7658 | 2.7658 | 2.7658 | 0.0 | 87.16 Neigh | 0.002707 | 0.002707 | 0.002707 | 0.0 | 0.09 Comm | 0.10648 | 0.10648 | 0.10648 | 0.0 | 3.36 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0012429 | 0.0012429 | 0.0012429 | 0.0 | 0.04 Other | | 0.2967 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702071 -23.05689 -23.05689 11.122265 56.304011 -50.985086 28.04787 -23.05689 0 702100 -23.056929 -23.056929 -0.073801705 -1.3254084 -0.41899434 1.5229976 -23.056929 0 702200 -23.056931 -23.056931 -0.078377714 0.12719466 0.051866527 -0.41419433 -23.056931 0 702300 -23.056931 -23.056931 -0.0325005 -0.059615535 -0.057551472 0.019665507 -23.056931 0 702400 -23.056931 -23.056931 -0.030971727 -0.012545323 0.0067848032 -0.087154661 -23.056931 0 702500 -23.056931 -23.056931 0.0012527801 -0.00027362656 -0.0037645849 0.0077965516 -23.056931 0 702600 -23.056931 -23.056931 -8.8059998e-06 -0.00011764516 -0.00037579385 0.00046702101 -23.056931 0 702676 -23.056931 -23.056931 -1.385898e-07 5.6938302e-07 -1.2770632e-06 2.9191075e-07 -23.056931 0 Loop time of 2.02208 on 1 procs for 605 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 = -23.0568902175 -23.0569308712 -23.0569308712 Force two-norm initial, final = 0.0842057 2.72274e-09 Force max component initial, final = 0.0582089 1.32065e-09 Final line search alpha, max atom move = 1 1.32065e-09 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8253 | 1.8253 | 1.8253 | 0.0 | 90.27 Neigh | 0.019604 | 0.019604 | 0.019604 | 0.0 | 0.97 Comm | 0.061092 | 0.061092 | 0.061092 | 0.0 | 3.02 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.04 Other | | 0.1152 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 702676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702676 -23.04796 -23.04796 42.624037 54.988791 -43.01921 115.90253 -23.04796 0 702700 -23.048389 -23.048389 -3.1495658 -4.5300147 -1.7210977 -3.1975849 -23.048389 0 702800 -23.048432 -23.048432 0.67564315 0.68603481 0.7738294 0.56706525 -23.048432 0 702900 -23.048432 -23.048432 0.0071453681 0.011209885 -0.025993734 0.036219954 -23.048432 0 703000 -23.048432 -23.048432 -0.045677947 -0.052328852 -0.038764651 -0.045940337 -23.048432 0 703100 -23.048432 -23.048432 -0.0027676544 -0.0033928681 -0.0013210897 -0.0035890054 -23.048432 0 703200 -23.048432 -23.048432 0.00018451224 -0.0022764795 -0.0011144701 0.0039444863 -23.048432 0 703300 -23.048432 -23.048432 0.00049189329 0.00025323747 0.0007324359 0.00049000652 -23.048432 0 703400 -23.048432 -23.048432 2.7819116e-08 -3.4797122e-07 3.2939828e-07 1.0203028e-07 -23.048432 0 703500 -23.048432 -23.048432 6.94585e-07 1.5276217e-06 -5.5603371e-07 1.112167e-06 -23.048432 0 703600 -23.048432 -23.048432 2.7171466e-09 3.8849484e-09 2.2098135e-09 2.0566778e-09 -23.048432 0 703675 -23.048432 -23.048432 -5.0549473e-11 -1.7060792e-10 2.2521816e-10 -2.0625865e-10 -23.048432 0 Loop time of 3.27431 on 1 procs for 999 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 = -23.0479595065 -23.0484321639 -23.0484321639 Force two-norm initial, final = 0.144871 8.79409e-13 Force max component initial, final = 0.119831 2.32952e-13 Final line search alpha, max atom move = 1 2.32952e-13 Iterations, force evaluations = 999 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7807 | 2.7807 | 2.7807 | 0.0 | 84.92 Neigh | 0.045737 | 0.045737 | 0.045737 | 0.0 | 1.40 Comm | 0.086847 | 0.086847 | 0.086847 | 0.0 | 2.65 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.01 Modify | 0.0012305 | 0.0012305 | 0.0012305 | 0.0 | 0.04 Other | | 0.3596 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 703675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703675 -23.033163 -23.033163 72.620865 48.098118 -31.81199 201.57647 -23.033163 0 703700 -23.034364 -23.034364 0.66426081 0.27161593 -1.8171112 3.5382778 -23.034364 0 703800 -23.034482 -23.034482 -2.7400406 -0.72891676 -4.428206 -3.062999 -23.034482 0 703900 -23.034485 -23.034485 0.9200927 0.88474103 0.99667805 0.87885903 -23.034485 0 704000 -23.034485 -23.034485 -0.013575358 0.025770006 -0.02064763 -0.045848452 -23.034485 0 704100 -23.034485 -23.034485 0.04654796 0.035532873 0.052022867 0.05208814 -23.034485 0 704200 -23.034485 -23.034485 -3.0931966e-07 3.8036318e-06 2.3488148e-05 -2.8219739e-05 -23.034485 0 704300 -23.034485 -23.034485 -3.9985844e-06 2.7243362e-06 -3.3782783e-06 -1.1341811e-05 -23.034485 0 704400 -23.034485 -23.034485 2.7695303e-08 -8.2178839e-08 -1.7485615e-08 1.8275036e-07 -23.034485 0 704500 -23.034485 -23.034485 7.8583477e-08 -4.2439271e-08 3.2620061e-09 2.7492769e-07 -23.034485 0 704562 -23.034485 -23.034485 1.4963517e-07 2.1575929e-07 2.1680566e-07 1.6340559e-08 -23.034485 0 Loop time of 2.98278 on 1 procs for 887 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 = -23.0331626458 -23.0344854187 -23.0344854187 Force two-norm initial, final = 0.226357 3.30935e-10 Force max component initial, final = 0.208459 2.24324e-10 Final line search alpha, max atom move = 1 2.24324e-10 Iterations, force evaluations = 887 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4995 | 2.4995 | 2.4995 | 0.0 | 83.80 Neigh | 0.089703 | 0.089703 | 0.089703 | 0.0 | 3.01 Comm | 0.070278 | 0.070278 | 0.070278 | 0.0 | 2.36 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.001107 | 0.001107 | 0.001107 | 0.0 | 0.04 Other | | 0.3219 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 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 : 704562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704562 -23.014946 -23.014946 93.49527 35.729285 -20.937435 265.69396 -23.014946 0 704600 -23.016968 -23.016968 -4.5490147 3.6984803 -10.693503 -6.6520212 -23.016968 0 704700 -23.017095 -23.017095 4.3982664 3.3670178 3.8317312 5.9960503 -23.017095 0 704800 -23.017098 -23.017098 0.24888211 -0.018989983 -0.14495593 0.91059224 -23.017098 0 704900 -23.017098 -23.017098 0.026989992 0.040396898 -0.76347247 0.80404555 -23.017098 0 705000 -23.017099 -23.017099 0.073424139 0.088250854 0.047691544 0.084330018 -23.017099 0 705100 -23.017099 -23.017099 0.00085743346 0.00074091138 0.00024054554 0.0015908435 -23.017099 0 705200 -23.017099 -23.017099 1.4461532e-05 1.0387639e-05 1.3954464e-05 1.9042493e-05 -23.017099 0 705280 -23.017099 -23.017099 -2.9917208e-10 -1.0419486e-08 4.7069084e-09 4.8150613e-09 -23.017099 0 Loop time of 2.40912 on 1 procs for 718 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0149455946 -23.017098527 -23.017098527 Force two-norm initial, final = 0.290699 9.02854e-10 Force max component initial, final = 0.274875 2.34813e-10 Final line search alpha, max atom move = 0.5 1.17406e-10 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0271 | 2.0271 | 2.0271 | 0.0 | 84.14 Neigh | 0.044893 | 0.044893 | 0.044893 | 0.0 | 1.86 Comm | 0.087445 | 0.087445 | 0.087445 | 0.0 | 3.63 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.04 Other | | 0.2485 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 705280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705280 -22.995843 -22.995843 102.238 21.911155 -12.254688 297.05754 -22.995843 0 705300 -22.99818 -22.99818 -4.1468882 2.9476488 -71.39363 56.005316 -22.99818 0 705400 -22.998422 -22.998422 3.7542011 2.7154277 3.5552728 4.9919029 -22.998422 0 705500 -22.998428 -22.998428 0.017238804 -0.18889021 -0.10063511 0.34124173 -22.998428 0 705600 -22.998428 -22.998428 0.02094614 -0.054344282 0.023180438 0.094002264 -22.998428 0 705700 -22.998428 -22.998428 0.072269391 0.077202087 0.045105931 0.094500154 -22.998428 0 705769 -22.998428 -22.998428 -0.00067742518 -0.0035024192 -0.00072956611 0.0021997097 -22.998428 0 Loop time of 1.68487 on 1 procs for 489 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 = -22.9958425495 -22.9984281329 -22.9984281329 Force two-norm initial, final = 0.322337 4.43491e-06 Force max component initial, final = 0.307485 3.62791e-06 Final line search alpha, max atom move = 1 3.62791e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2829 | 1.2829 | 1.2829 | 0.0 | 76.14 Neigh | 0.079789 | 0.079789 | 0.079789 | 0.0 | 4.74 Comm | 0.070849 | 0.070849 | 0.070849 | 0.0 | 4.21 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.04 Other | | 0.2505 | | | 14.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 705769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705769 -22.977497 -22.977497 101.48704 8.7088636 -6.1280041 301.88027 -22.977497 0 705800 -22.979899 -22.979899 -2.2291263 0.61246864 -1.1292892 -6.1705585 -22.979899 0 705900 -22.980095 -22.980095 -4.4793911 -5.0409793 -6.435317 -1.9618769 -22.980095 0 706000 -22.980098 -22.980098 0.19843405 -0.27613371 0.89176995 -0.02033409 -22.980098 0 706100 -22.980098 -22.980098 -0.071183456 -0.12295188 -0.068711149 -0.021887341 -22.980098 0 706200 -22.980098 -22.980098 -0.033166297 -0.023972647 -0.032437184 -0.043089058 -22.980098 0 706300 -22.980098 -22.980098 -0.0054236849 -0.0089813921 -0.021544053 0.01425439 -22.980098 0 706400 -22.980098 -22.980098 0.0028014694 -0.00081299905 0.0024203616 0.0067970457 -22.980098 0 706500 -22.980098 -22.980098 0.00048333241 0.007328715 0.0017465126 -0.0076252304 -22.980098 0 706600 -22.980098 -22.980098 2.5339124e-05 -3.2442804e-05 5.2563021e-05 5.5897155e-05 -22.980098 0 706700 -22.980098 -22.980098 5.5324293e-07 -5.1846911e-07 1.2825465e-06 8.9565137e-07 -22.980098 0 706765 -22.980098 -22.980098 -1.75045e-07 8.4103249e-07 -1.5028926e-06 1.3672513e-07 -22.980098 0 Loop time of 3.31391 on 1 procs for 996 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 = -22.9774965318 -22.9800984865 -22.9800984865 Force two-norm initial, final = 0.326428 1.80143e-09 Force max component initial, final = 0.312661 1.55745e-09 Final line search alpha, max atom move = 1 1.55745e-09 Iterations, force evaluations = 996 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6901 | 2.6901 | 2.6901 | 0.0 | 81.18 Neigh | 0.086815 | 0.086815 | 0.086815 | 0.0 | 2.62 Comm | 0.11318 | 0.11318 | 0.11318 | 0.0 | 3.42 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.0012467 | 0.0012467 | 0.0012467 | 0.0 | 0.04 Other | | 0.4223 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 37 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 : 706765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706765 -22.960786 -22.960786 95.052839 0.086747183 -2.2934919 287.36526 -22.960786 0 706800 -22.96298 -22.96298 2.3400051 4.6443004 2.652119 -0.27640407 -22.96298 0 706900 -22.96311 -22.96311 -3.2928385 -5.5588449 -0.79426688 -3.5254038 -22.96311 0 707000 -22.963112 -22.963112 0.0033481916 -0.0045507218 -0.02770509 0.042300387 -22.963112 0 707100 -22.963112 -22.963112 -0.0065430193 -0.016089138 0.0022792916 -0.005819211 -22.963112 0 707135 -22.963112 -22.963112 -1.4497974e-05 -1.7274112e-05 -7.6535893e-06 -1.856622e-05 -22.963112 0 Loop time of 1.29252 on 1 procs for 370 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9607857267 -22.9631115957 -22.9631115957 Force two-norm initial, final = 0.310358 3.81702e-07 Force max component initial, final = 0.297812 8.56714e-08 Final line search alpha, max atom move = 0.5 4.28357e-08 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0981 | 1.0981 | 1.0981 | 0.0 | 84.96 Neigh | 0.069243 | 0.069243 | 0.069243 | 0.0 | 5.36 Comm | 0.024129 | 0.024129 | 0.024129 | 0.0 | 1.87 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.04 Other | | 0.1004 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 25 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 : 707135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707135 -22.946008 -22.946008 85.471465 -5.9583853 -0.35203713 262.72482 -22.946008 0 707200 -22.947906 -22.947906 1.1428008 2.1230576 -1.68578 2.9911246 -22.947906 0 707300 -22.947939 -22.947939 -1.1739113 -1.6862028 -0.47189127 -1.3636398 -22.947939 0 707400 -22.947939 -22.947939 0.2666345 0.31653437 0.22012299 0.26324614 -22.947939 0 707500 -22.947939 -22.947939 -0.0050938235 -0.0082296253 -0.0091597857 0.0021079405 -22.947939 0 707600 -22.947939 -22.947939 -0.00018957931 -0.0029146141 0.0027462222 -0.00040034606 -22.947939 0 707700 -22.947939 -22.947939 -9.1274265e-05 -0.00027320813 -2.7476043e-05 2.6861379e-05 -22.947939 0 707800 -22.947939 -22.947939 5.2119566e-06 4.1240873e-06 6.3710789e-06 5.1407036e-06 -22.947939 0 707900 -22.947939 -22.947939 9.5891039e-08 7.5145976e-08 3.4269895e-07 -1.3017181e-07 -22.947939 0 708000 -22.947939 -22.947939 8.7146382e-07 -1.3336982e-06 2.4425246e-06 1.5055651e-06 -22.947939 0 708080 -22.947939 -22.947939 1.1811417e-07 1.1438303e-07 1.1239869e-07 1.2756077e-07 -22.947939 0 Loop time of 3.1626 on 1 procs for 945 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 = -22.9460078434 -22.9479391567 -22.9479391567 Force two-norm initial, final = 0.283578 2.80001e-10 Force max component initial, final = 0.272439 1.32274e-10 Final line search alpha, max atom move = 1 1.32274e-10 Iterations, force evaluations = 945 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6959 | 2.6959 | 2.6959 | 0.0 | 85.24 Neigh | 0.046991 | 0.046991 | 0.046991 | 0.0 | 1.49 Comm | 0.10058 | 0.10058 | 0.10058 | 0.0 | 3.18 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.01 Modify | 0.0012119 | 0.0012119 | 0.0012119 | 0.0 | 0.04 Other | | 0.3177 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59662 ave 59662 max 59662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59662 Ave neighs/atom = 514.328 Neighbor list builds = 29 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 : 708080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708080 -22.946193 -22.946193 9.2162301 2.7851449 -3.0610544 27.9246 -22.946193 0 708100 -22.946214 -22.946214 3.7880667 3.0862101 3.2337451 5.0442449 -22.946214 0 708200 -22.946217 -22.946217 1.4054064 0.73874643 1.7924869 1.6849859 -22.946217 0 708300 -22.946218 -22.946218 0.073562905 0.14223803 0.040646419 0.037804263 -22.946218 0 708400 -22.946218 -22.946218 -0.0010915556 -0.091082057 0.045732952 0.042074439 -22.946218 0 708500 -22.946218 -22.946218 -0.00098796466 -0.007779252 -0.0027198434 0.0075352014 -22.946218 0 708600 -22.946218 -22.946218 0.0042367868 0.0047349268 0.012291732 -0.0043162983 -22.946218 0 708700 -22.946218 -22.946218 -0.0056423263 -0.0083174467 -0.0044461904 -0.004163342 -22.946218 0 708777 -22.946218 -22.946218 0.00049820377 0.00071499493 0.001428716 -0.00064909964 -22.946218 0 Loop time of 2.42282 on 1 procs for 697 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9461933562 -22.9462177831 -22.9462177831 Force two-norm initial, final = 0.0304111 1.88545e-06 Force max component initial, final = 0.0289735 1.48249e-06 Final line search alpha, max atom move = 1 1.48249e-06 Iterations, force evaluations = 697 1393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0295 | 2.0295 | 2.0295 | 0.0 | 83.77 Neigh | 0.015672 | 0.015672 | 0.015672 | 0.0 | 0.65 Comm | 0.10886 | 0.10886 | 0.10886 | 0.0 | 4.49 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.016987 | 0.016987 | 0.016987 | 0.0 | 0.70 Other | | 0.2516 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59670 ave 59670 max 59670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59670 Ave neighs/atom = 514.397 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 : 708777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708777 -22.931565 -22.931565 74.937128 -8.4416875 0.13840333 233.11467 -22.931565 0 708800 -22.932918 -22.932918 1.8787241 -5.6326921 2.4548315 8.8140328 -22.932918 0 708900 -22.933077 -22.933077 -0.65927757 -2.1933286 -1.1553471 1.3708431 -22.933077 0 709000 -22.933078 -22.933078 -0.027371025 -0.0096527345 -0.042869767 -0.029590573 -22.933078 0 709100 -22.933078 -22.933078 -0.0023347523 -0.001759931 -0.0022295369 -0.003014789 -22.933078 0 709200 -22.933078 -22.933078 -5.0691892e-05 -5.5303247e-05 -4.7006058e-05 -4.9766372e-05 -22.933078 0 709300 -22.933078 -22.933078 3.6334908e-05 1.5988932e-05 7.8820937e-05 1.4194856e-05 -22.933078 0 709400 -22.933078 -22.933078 -8.577175e-07 -1.2700405e-06 -8.6954145e-07 -4.3357049e-07 -22.933078 0 709488 -22.933078 -22.933078 2.5170826e-09 4.0676618e-09 1.0060062e-07 -9.7117035e-08 -22.933078 0 Loop time of 2.40781 on 1 procs for 711 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9315646963 -22.9330783681 -22.9330783681 Force two-norm initial, final = 0.251508 3.65813e-10 Force max component initial, final = 0.241887 1.04434e-10 Final line search alpha, max atom move = 0.5 5.22171e-11 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0123 | 2.0123 | 2.0123 | 0.0 | 83.57 Neigh | 0.086076 | 0.086076 | 0.086076 | 0.0 | 3.57 Comm | 0.059714 | 0.059714 | 0.059714 | 0.0 | 2.48 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.04 Other | | 0.2486 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59630 ave 59630 max 59630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59630 Ave neighs/atom = 514.052 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 : 709488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709488 -22.920862 -22.920862 62.657923 -11.000917 0.3692001 198.60549 -22.920862 0 709500 -22.921759 -22.921759 1.2578147 0.3768304 6.3139174 -2.9173036 -22.921759 0 709600 -22.921971 -22.921971 -0.13551688 0.011831093 -0.40640311 -0.011978635 -22.921971 0 709700 -22.921973 -22.921973 -0.57163412 -0.3780278 -1.0273438 -0.30953079 -22.921973 0 709800 -22.921973 -22.921973 -0.25324735 -0.12133097 -0.3673292 -0.27108189 -22.921973 0 709900 -22.921974 -22.921974 -0.047339651 -0.01871495 -0.094359614 -0.028944389 -22.921974 0 710000 -22.921974 -22.921974 -0.025114789 -0.088379314 0.018410251 -0.0053753029 -22.921974 0 710100 -22.921974 -22.921974 -0.00027338935 -0.001254494 -0.00038723008 0.00082155601 -22.921974 0 710194 -22.921974 -22.921974 3.7223845e-07 9.637716e-06 -4.099541e-06 -4.4214597e-06 -22.921974 0 Loop time of 2.3747 on 1 procs for 706 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9208618939 -22.9219736724 -22.9219736724 Force two-norm initial, final = 0.214405 1.453e-07 Force max component initial, final = 0.206186 2.94473e-08 Final line search alpha, max atom move = 0.5 1.47237e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9993 | 1.9993 | 1.9993 | 0.0 | 84.19 Neigh | 0.02762 | 0.02762 | 0.02762 | 0.0 | 1.16 Comm | 0.10161 | 0.10161 | 0.10161 | 0.0 | 4.28 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.04 Other | | 0.2451 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59532 ave 59532 max 59532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59532 Ave neighs/atom = 513.207 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 : 710194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710194 -22.912044 -22.912044 51.308261 -11.648196 0.86393174 164.70905 -22.912044 0 710200 -22.912549 -22.912549 -6.0599137 -3.7623839 3.6639348 -18.081292 -22.912549 0 710300 -22.912817 -22.912817 -0.082478851 3.5183038 -0.20667691 -3.5590634 -22.912817 0 710400 -22.912818 -22.912818 -0.19723663 0.28910682 -0.3451378 -0.53567891 -22.912818 0 710500 -22.912818 -22.912818 -0.08564987 -0.32345611 0.10147688 -0.034970375 -22.912818 0 710600 -22.912818 -22.912818 -0.00087721974 -0.0088927581 -0.0077080295 0.013969128 -22.912818 0 710700 -22.912818 -22.912818 5.0723252e-05 0.00043431281 0.00013254804 -0.00041469109 -22.912818 0 710800 -22.912818 -22.912818 -4.1337093e-06 -5.2003958e-05 -7.7865405e-06 4.7389371e-05 -22.912818 0 710900 -22.912818 -22.912818 -2.6240628e-06 -2.4005763e-06 -2.7680472e-06 -2.7035651e-06 -22.912818 0 710950 -22.912818 -22.912818 7.9196382e-07 9.0938633e-07 7.6671488e-07 6.9979025e-07 -22.912818 0 Loop time of 2.48077 on 1 procs for 756 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 = -22.9120442073 -22.9128179297 -22.9128179297 Force two-norm initial, final = 0.177924 1.58555e-09 Force max component initial, final = 0.171072 9.44915e-10 Final line search alpha, max atom move = 1 9.44915e-10 Iterations, force evaluations = 756 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.116 | 2.116 | 2.116 | 0.0 | 85.29 Neigh | 0.071153 | 0.071153 | 0.071153 | 0.0 | 2.87 Comm | 0.044495 | 0.044495 | 0.044495 | 0.0 | 1.79 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.013215 | 0.013215 | 0.013215 | 0.0 | 0.53 Other | | 0.2357 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59492 ave 59492 max 59492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59492 Ave neighs/atom = 512.862 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 : 710950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710950 -22.905013 -22.905013 40.858081 -10.385631 1.1123208 131.84755 -22.905013 0 711000 -22.905497 -22.905497 -2.0558614 10.255735 -6.9001896 -9.5231296 -22.905497 0 711100 -22.905515 -22.905515 -0.0040362453 0.00082754034 0.065395338 -0.078331614 -22.905515 0 711200 -22.905515 -22.905515 -0.0040017599 -0.0036011034 -0.0045403816 -0.0038637948 -22.905515 0 711300 -22.905515 -22.905515 -0.00024845924 3.3412276e-05 -0.00063669327 -0.00014209674 -22.905515 0 711400 -22.905515 -22.905515 -0.00027124835 -0.00049213992 -0.00054249985 0.00022089473 -22.905515 0 711500 -22.905515 -22.905515 1.5563219e-06 1.3929614e-06 6.8066597e-07 2.5953383e-06 -22.905515 0 711600 -22.905515 -22.905515 1.5398437e-08 5.7830564e-08 -1.2731919e-08 1.0966666e-09 -22.905515 0 711700 -22.905515 -22.905515 -2.3063213e-10 -1.6377752e-10 -1.7355368e-09 1.2074179e-09 -22.905515 0 711722 -22.905515 -22.905515 5.5458292e-10 -4.5555011e-09 -9.0898695e-09 1.5309119e-08 -22.905515 0 Loop time of 2.58231 on 1 procs for 772 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 = -22.9050125865 -22.9055148161 -22.9055148161 Force two-norm initial, final = 0.142472 1.96811e-11 Force max component initial, final = 0.136993 1.59067e-11 Final line search alpha, max atom move = 1 1.59067e-11 Iterations, force evaluations = 772 1543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1919 | 2.1919 | 2.1919 | 0.0 | 84.88 Neigh | 0.029683 | 0.029683 | 0.029683 | 0.0 | 1.15 Comm | 0.11382 | 0.11382 | 0.11382 | 0.0 | 4.41 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.04 Other | | 0.2458 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59540 ave 59540 max 59540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59540 Ave neighs/atom = 513.276 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 : 711722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711722 -22.899673 -22.899673 30.624697 -8.2966861 0.115388 100.05539 -22.899673 0 711800 -22.899965 -22.899965 -0.059592351 0.94608174 -0.15916865 -0.96569015 -22.899965 0 711900 -22.899967 -22.899967 0.10732425 0.29515735 -0.085314086 0.11212948 -22.899967 0 712000 -22.899967 -22.899967 -0.046623235 -0.28098759 -0.022513259 0.16363115 -22.899967 0 712100 -22.899967 -22.899967 0.0061819202 0.0048263385 0.0073964735 0.0063229487 -22.899967 0 712200 -22.899967 -22.899967 -1.2770497e-05 -2.4956319e-06 -6.4217363e-06 -2.9394123e-05 -22.899967 0 712300 -22.899967 -22.899967 -1.8859504e-08 7.1283301e-09 -4.2112564e-08 -2.1594278e-08 -22.899967 0 712341 -22.899967 -22.899967 4.5222545e-10 -6.0298677e-10 -1.050066e-09 3.0097291e-09 -22.899967 0 Loop time of 2.1646 on 1 procs for 619 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 = -22.8996728831 -22.8999668557 -22.8999668557 Force two-norm initial, final = 0.108128 4.02879e-12 Force max component initial, final = 0.103993 3.12818e-12 Final line search alpha, max atom move = 1 3.12818e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7432 | 1.7432 | 1.7432 | 0.0 | 80.53 Neigh | 0.037113 | 0.037113 | 0.037113 | 0.0 | 1.71 Comm | 0.071742 | 0.071742 | 0.071742 | 0.0 | 3.31 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.04 Other | | 0.3114 | | | 14.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59532 ave 59532 max 59532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59532 Ave neighs/atom = 513.207 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 : 712341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712341 -22.89595 -22.89595 20.73939 -6.8334321 0.3317906 68.719811 -22.89595 0 712400 -22.896091 -22.896091 5.6275605 9.8453921 1.6786248 5.3586646 -22.896091 0 712500 -22.896093 -22.896093 -0.1263954 -0.069118394 -0.29327548 -0.016792325 -22.896093 0 712600 -22.896093 -22.896093 0.0047747566 -0.0042596361 0.018728784 -0.00014487817 -22.896093 0 712700 -22.896093 -22.896093 -0.0023428218 -0.0046736153 -0.0056585718 0.0033037216 -22.896093 0 712800 -22.896093 -22.896093 -8.3052615e-05 8.155394e-06 -0.0001025968 -0.00015471644 -22.896093 0 712830 -22.896093 -22.896093 -6.9649022e-06 -1.5880163e-06 -9.0033993e-06 -1.0303291e-05 -22.896093 0 Loop time of 1.68929 on 1 procs for 489 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 = -22.8959499678 -22.896092826 -22.896092826 Force two-norm initial, final = 0.0744144 1.91294e-08 Force max component initial, final = 0.0714413 1.07114e-08 Final line search alpha, max atom move = 1 1.07114e-08 Iterations, force evaluations = 489 977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4348 | 1.4348 | 1.4348 | 0.0 | 84.94 Neigh | 0.035469 | 0.035469 | 0.035469 | 0.0 | 2.10 Comm | 0.043032 | 0.043032 | 0.043032 | 0.0 | 2.55 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.04 Other | | 0.1752 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59524 ave 59524 max 59524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59524 Ave neighs/atom = 513.138 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 : 712830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712830 -22.893792 -22.893792 11.660136 -4.0189202 -0.33445678 39.333784 -22.893792 0 712900 -22.893839 -22.893839 2.1668981 3.1283722 2.2839994 1.0883227 -22.893839 0 713000 -22.89384 -22.89384 -0.15941739 0.078760327 -0.073482644 -0.48352985 -22.89384 0 713100 -22.89384 -22.89384 0.10511344 0.059560578 0.12836278 0.12741695 -22.89384 0 713200 -22.89384 -22.89384 0.0006040023 0.039398439 -0.066899167 0.029312735 -22.89384 0 713300 -22.89384 -22.89384 0.00010675662 -0.0002232782 0.00056132533 -1.7777256e-05 -22.89384 0 713400 -22.89384 -22.89384 7.3340917e-06 2.0318972e-06 2.0800295e-05 -8.2991774e-07 -22.89384 0 713500 -22.89384 -22.89384 8.981638e-07 1.1708199e-06 9.8735061e-07 5.3632086e-07 -22.89384 0 713536 -22.89384 -22.89384 8.3499934e-10 -4.9515571e-09 2.9050759e-09 4.5514793e-09 -22.89384 0 Loop time of 2.24487 on 1 procs for 706 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.8937916936 -22.8938399009 -22.8938399009 Force two-norm initial, final = 0.0426289 1.00681e-10 Force max component initial, final = 0.0408984 2.20951e-11 Final line search alpha, max atom move = 0.5 1.10476e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8688 | 1.8688 | 1.8688 | 0.0 | 83.25 Neigh | 0.016718 | 0.016718 | 0.016718 | 0.0 | 0.74 Comm | 0.06804 | 0.06804 | 0.06804 | 0.0 | 3.03 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.04 Other | | 0.2902 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59514 ave 59514 max 59514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59514 Ave neighs/atom = 513.052 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 : 713536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713536 -22.893168 -22.893168 4.3728905 0.48279343 0.16312907 12.472749 -22.893168 0 713600 -22.893172 -22.893172 0.08344152 0.088395219 0.01859575 0.14333359 -22.893172 0 713700 -22.893172 -22.893172 0.010959353 -0.013652661 0.045411979 0.0011187422 -22.893172 0 713800 -22.893172 -22.893172 5.6132964e-05 8.7025662e-05 4.5721505e-05 3.5651725e-05 -22.893172 0 713900 -22.893172 -22.893172 -3.7636909e-06 4.2736081e-07 -7.787564e-06 -3.9308695e-06 -22.893172 0 714000 -22.893172 -22.893172 -4.345495e-07 -9.5042625e-08 -1.8847182e-08 -1.1897587e-06 -22.893172 0 714100 -22.893172 -22.893172 9.2760026e-10 -1.6836833e-08 -5.1854241e-09 2.4805058e-08 -22.893172 0 714119 -22.893172 -22.893172 1.8844493e-09 1.8286241e-09 8.6803125e-10 2.9566925e-09 -22.893172 0 Loop time of 1.98576 on 1 procs for 583 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 = -22.8931675932 -22.8931722055 -22.8931722055 Force two-norm initial, final = 0.013415 3.94097e-12 Force max component initial, final = 0.0129701 3.07461e-12 Final line search alpha, max atom move = 1 3.07461e-12 Iterations, force evaluations = 583 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7021 | 1.7021 | 1.7021 | 0.0 | 85.71 Neigh | 0.0048358 | 0.0048358 | 0.0048358 | 0.0 | 0.24 Comm | 0.05785 | 0.05785 | 0.05785 | 0.0 | 2.91 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.04 Other | | 0.2201 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59544 ave 59544 max 59544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59544 Ave neighs/atom = 513.31 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 : 714119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714119 -22.894056 -22.894056 -4.5988787 1.5206184 -0.0028128907 -15.314441 -22.894056 0 714200 -22.894063 -22.894063 -0.0030383646 -0.034543541 0.017279232 0.0081492157 -22.894063 0 714300 -22.894063 -22.894063 0.00064375131 -0.0014538016 0.0050709655 -0.00168591 -22.894063 0 714400 -22.894063 -22.894063 -5.7250076e-06 -6.9492851e-05 -8.4239889e-05 0.00013655772 -22.894063 0 714500 -22.894063 -22.894063 1.7588521e-08 -2.9868917e-07 -1.5814774e-07 5.0960247e-07 -22.894063 0 714600 -22.894063 -22.894063 9.6012524e-09 -6.5659308e-07 8.9891453e-08 5.9550539e-07 -22.894063 0 714700 -22.894063 -22.894063 4.6174014e-08 -1.2289855e-07 -1.8436518e-07 4.4578577e-07 -22.894063 0 714800 -22.894063 -22.894063 3.8414971e-08 9.1498986e-08 -3.6360079e-08 6.0106005e-08 -22.894063 0 714900 -22.894063 -22.894063 -1.0226033e-08 -1.1365237e-08 -1.1750932e-08 -7.5619295e-09 -22.894063 0 715000 -22.894063 -22.894063 -2.1896686e-10 -1.2579779e-10 -1.1247079e-10 -4.1863201e-10 -22.894063 0 715050 -22.894063 -22.894063 -1.1847676e-09 -1.8570351e-09 -6.02244e-10 -1.0950236e-09 -22.894063 0 Loop time of 3.45366 on 1 procs for 931 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.8940556366 -22.8940632197 -22.8940632197 Force two-norm initial, final = 0.0165854 2.35499e-12 Force max component initial, final = 0.0159257 1.93107e-12 Final line search alpha, max atom move = 1 1.93107e-12 Iterations, force evaluations = 931 1861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9127 | 2.9127 | 2.9127 | 0.0 | 84.34 Neigh | 0.0022953 | 0.0022953 | 0.0022953 | 0.0 | 0.07 Comm | 0.099497 | 0.099497 | 0.099497 | 0.0 | 2.88 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.0012546 | 0.0012546 | 0.0012546 | 0.0 | 0.04 Other | | 0.4377 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59504 ave 59504 max 59504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59504 Ave neighs/atom = 512.966 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715050 -22.896475 -22.896475 -12.512819 4.0950642 0.04522958 -41.678751 -22.896475 0 715100 -22.89653 -22.89653 -1.0666196 -0.34407799 -1.2298112 -1.6259696 -22.89653 0 715200 -22.896532 -22.896532 0.51461822 -0.12465997 1.0896761 0.57883852 -22.896532 0 715300 -22.896532 -22.896532 0.20564648 0.66353092 -0.23128345 0.18469196 -22.896532 0 715400 -22.896532 -22.896532 -0.046753457 -0.063226734 0.070115982 -0.14714962 -22.896532 0 715500 -22.896532 -22.896532 -0.0026722063 -0.0094292522 -0.0030481799 0.0044608132 -22.896532 0 715600 -22.896532 -22.896532 -0.0074360725 -0.0020673964 -0.0053749019 -0.014865919 -22.896532 0 715700 -22.896532 -22.896532 -0.00012841111 0.00069237502 -0.00025528305 -0.00082232532 -22.896532 0 715701 -22.896532 -22.896532 9.1536171e-05 -0.0026026481 0.0016301474 0.0012471092 -22.896532 0 Loop time of 2.44138 on 1 procs for 651 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.8964751151 -22.8965318636 -22.8965318636 Force two-norm initial, final = 0.0451324 3.91759e-06 Force max component initial, final = 0.0433406 2.70611e-06 Final line search alpha, max atom move = 1 2.70611e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0284 | 2.0284 | 2.0284 | 0.0 | 83.08 Neigh | 0.012386 | 0.012386 | 0.012386 | 0.0 | 0.51 Comm | 0.059636 | 0.059636 | 0.059636 | 0.0 | 2.44 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.04 Other | | 0.3399 | | | 13.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59552 ave 59552 max 59552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59552 Ave neighs/atom = 513.379 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715701 -22.900469 -22.900469 -21.782792 4.9261971 -1.3489172 -68.925656 -22.900469 0 715800 -22.900624 -22.900624 -0.048440943 0.0011973597 -0.044067883 -0.1024523 -22.900624 0 715900 -22.900625 -22.900625 0.012013806 0.026090467 0.0092491294 0.00070182304 -22.900625 0 716000 -22.900625 -22.900625 -0.00055351896 -0.00082156584 -0.00031899924 -0.00051999181 -22.900625 0 716100 -22.900625 -22.900625 1.4633636e-05 1.7134362e-05 3.7285378e-06 2.303801e-05 -22.900625 0 716200 -22.900625 -22.900625 6.7263893e-06 2.5731945e-05 2.489411e-06 -8.0421884e-06 -22.900625 0 716300 -22.900625 -22.900625 9.4213409e-08 8.6551209e-07 -3.1488432e-07 -2.6798755e-07 -22.900625 0 716400 -22.900625 -22.900625 1.3640757e-07 4.8021992e-07 2.0635743e-07 -2.7735464e-07 -22.900625 0 716437 -22.900625 -22.900625 6.5242153e-09 -3.0025945e-10 2.019578e-08 -3.228752e-10 -22.900625 0 Loop time of 2.68853 on 1 procs for 736 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9004693319 -22.9006245201 -22.9006245201 Force two-norm initial, final = 0.0744202 9.62329e-11 Force max component initial, final = 0.0716662 2.09953e-11 Final line search alpha, max atom move = 0.5 1.04977e-11 Iterations, force evaluations = 736 1469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3581 | 2.3581 | 2.3581 | 0.0 | 87.71 Neigh | 0.01744 | 0.01744 | 0.01744 | 0.0 | 0.65 Comm | 0.068568 | 0.068568 | 0.068568 | 0.0 | 2.55 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0011215 | 0.0011215 | 0.0011215 | 0.0 | 0.04 Other | | 0.2431 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 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 : 716437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716437 -22.906099 -22.906099 -28.709943 7.9411095 -0.23298566 -93.837952 -22.906099 0 716500 -22.906388 -22.906388 -3.9001886 -3.3863259 -1.0801477 -7.2340922 -22.906388 0 716600 -22.906396 -22.906396 -0.44015493 0.178737 0.32635187 -1.8255537 -22.906396 0 716700 -22.906396 -22.906396 -0.20087484 0.32786397 -0.45738973 -0.47309877 -22.906396 0 716800 -22.906396 -22.906396 -0.39502199 -0.42160258 -0.43033848 -0.33312491 -22.906396 0 716900 -22.906396 -22.906396 -0.0013160036 8.2345093e-05 0.018377795 -0.022408151 -22.906396 0 717000 -22.906396 -22.906396 -0.023276955 -0.0030347832 -0.02587189 -0.040924191 -22.906396 0 717100 -22.906396 -22.906396 -0.0020113162 -0.0036699249 -0.0023604705 -3.5530327e-06 -22.906396 0 717145 -22.906396 -22.906396 6.0580736e-05 0.00078509569 0.00091440229 -0.0015177558 -22.906396 0 Loop time of 2.78382 on 1 procs for 708 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9060993016 -22.906396249 -22.906396249 Force two-norm initial, final = 0.101471 2.03921e-06 Force max component initial, final = 0.0975508 1.5778e-06 Final line search alpha, max atom move = 1 1.5778e-06 Iterations, force evaluations = 708 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3571 | 2.3571 | 2.3571 | 0.0 | 84.67 Neigh | 0.047799 | 0.047799 | 0.047799 | 0.0 | 1.72 Comm | 0.10889 | 0.10889 | 0.10889 | 0.0 | 3.91 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.03 Other | | 0.2688 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59512 ave 59512 max 59512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59512 Ave neighs/atom = 513.034 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 : 717145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717145 -22.913445 -22.913445 -37.292109 8.7180044 -0.76396383 -119.83037 -22.913445 0 717200 -22.913923 -22.913923 -1.4342982 -2.4863348 -1.6806352 -0.13592469 -22.913923 0 717300 -22.913937 -22.913937 0.50451908 1.675017 0.6668624 -0.82832214 -22.913937 0 717400 -22.913939 -22.913939 -0.058879368 -0.067127698 -0.07920533 -0.030305076 -22.913939 0 717500 -22.913939 -22.913939 0.025607581 0.02592026 0.025366168 0.025536314 -22.913939 0 717600 -22.913939 -22.913939 -0.0018174614 -0.0010440516 -0.0050466096 0.00063827687 -22.913939 0 717700 -22.913939 -22.913939 -0.00052304074 -0.0014612816 -0.00025043413 0.00014259356 -22.913939 0 717751 -22.913939 -22.913939 -0.00013451581 -0.00012982826 0.00023111412 -0.00050483328 -22.913939 0 Loop time of 2.43834 on 1 procs for 606 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9134453864 -22.9139386579 -22.9139386579 Force two-norm initial, final = 0.129449 7.30273e-07 Force max component initial, final = 0.124541 5.24674e-07 Final line search alpha, max atom move = 1 5.24674e-07 Iterations, force evaluations = 606 1211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0319 | 2.0319 | 2.0319 | 0.0 | 83.33 Neigh | 0.075371 | 0.075371 | 0.075371 | 0.0 | 3.09 Comm | 0.040048 | 0.040048 | 0.040048 | 0.0 | 1.64 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.03 Other | | 0.29 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59472 ave 59472 max 59472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59472 Ave neighs/atom = 512.69 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 : 717751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717751 -22.922606 -22.922606 -45.760009 8.9863758 -0.61786726 -145.64854 -22.922606 0 717800 -22.923313 -22.923313 1.2777314 11.245093 -6.2476335 -1.1642652 -22.923313 0 717900 -22.923344 -22.923344 -0.088037938 -0.27900865 -0.083856521 0.098751355 -22.923344 0 718000 -22.923344 -22.923344 0.00018234021 0.0092892727 -0.019287414 0.010545162 -22.923344 0 718100 -22.923344 -22.923344 0.0036524452 0.0010487777 0.0078360473 0.0020725105 -22.923344 0 718200 -22.923344 -22.923344 0.00011134075 0.00098017822 -0.0007850993 0.00013894333 -22.923344 0 718300 -22.923344 -22.923344 -0.00014365552 -0.00022159266 -7.1873036e-05 -0.00013750086 -22.923344 0 718400 -22.923344 -22.923344 -1.837241e-06 2.419294e-05 -2.4006248e-05 -5.6984149e-06 -22.923344 0 718425 -22.923344 -22.923344 3.155969e-05 2.9525754e-05 3.2886517e-05 3.22668e-05 -22.923344 0 Loop time of 2.52591 on 1 procs for 674 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 = -22.9226059629 -22.923343985 -22.923343985 Force two-norm initial, final = 0.157221 6.92234e-08 Force max component initial, final = 0.151325 3.41562e-08 Final line search alpha, max atom move = 1 3.41562e-08 Iterations, force evaluations = 674 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1189 | 2.1189 | 2.1189 | 0.0 | 83.89 Neigh | 0.044969 | 0.044969 | 0.044969 | 0.0 | 1.78 Comm | 0.092412 | 0.092412 | 0.092412 | 0.0 | 3.66 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.04 Other | | 0.2685 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59504 ave 59504 max 59504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59504 Ave neighs/atom = 512.966 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 : 718425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718425 -22.933677 -22.933677 -53.714106 9.1916838 -0.033016815 -170.30098 -22.933677 0 718500 -22.934701 -22.934701 -0.52012683 8.0377013 -8.727668 -0.87041378 -22.934701 0 718600 -22.934709 -22.934709 0.048150383 0.1938441 -0.1533501 0.10395714 -22.934709 0 718700 -22.934709 -22.934709 -0.22327861 -0.11647931 -0.2681444 -0.28521213 -22.934709 0 718800 -22.934709 -22.934709 0.088036308 0.046256744 0.034607733 0.18324445 -22.934709 0 718900 -22.934709 -22.934709 -3.2257279e-05 0.0015652577 -0.00014961859 -0.0015124109 -22.934709 0 719000 -22.934709 -22.934709 -0.0001005853 -0.00077699116 0.00039831128 7.6923973e-05 -22.934709 0 719100 -22.934709 -22.934709 1.6913807e-05 5.0871351e-05 -5.9103303e-07 4.6110407e-07 -22.934709 0 719131 -22.934709 -22.934709 -6.3290667e-09 -4.0416814e-07 5.8227245e-09 3.7935821e-07 -22.934709 0 Loop time of 2.65604 on 1 procs for 706 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9336773881 -22.934709335 -22.934709335 Force two-norm initial, final = 0.183798 1.06246e-08 Force max component initial, final = 0.176869 2.55766e-09 Final line search alpha, max atom move = 0.5 1.27883e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2097 | 2.2097 | 2.2097 | 0.0 | 83.19 Neigh | 0.1264 | 0.1264 | 0.1264 | 0.0 | 4.76 Comm | 0.060191 | 0.060191 | 0.060191 | 0.0 | 2.27 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 0.04 Other | | 0.2585 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59573 ave 59573 max 59573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59573 Ave neighs/atom = 513.56 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 : 719131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719131 -22.946745 -22.946745 -62.107874 7.3691374 0.10782014 -193.80058 -22.946745 0 719200 -22.948071 -22.948071 1.309294 1.6073032 1.6500326 0.67054625 -22.948071 0 719300 -22.948111 -22.948111 -0.91079791 -1.130757 0.2454584 -1.8470952 -22.948111 0 719400 -22.948112 -22.948112 -0.0061042294 -0.042276396 0.027010468 -0.0030467601 -22.948112 0 719500 -22.948112 -22.948112 -0.00026666586 -0.0082610187 0.0072891605 0.00017186062 -22.948112 0 719525 -22.948112 -22.948112 -3.9246589e-05 -2.7950736e-05 -7.815654e-05 -1.1632492e-05 -22.948112 0 Loop time of 1.58126 on 1 procs for 394 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9467451747 -22.9481115404 -22.9481115404 Force two-norm initial, final = 0.209092 7.18102e-07 Force max component initial, final = 0.201183 1.80105e-07 Final line search alpha, max atom move = 0.5 9.00525e-08 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2464 | 1.2464 | 1.2464 | 0.0 | 78.83 Neigh | 0.082908 | 0.082908 | 0.082908 | 0.0 | 5.24 Comm | 0.054529 | 0.054529 | 0.054529 | 0.0 | 3.45 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.03 Other | | 0.1967 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 719525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719525 -22.961824 -22.961824 -71.334049 2.7807876 0.51277383 -217.29571 -22.961824 0 719600 -22.963513 -22.963513 -6.3225143 2.9253594 -7.1964846 -14.696418 -22.963513 0 719700 -22.963558 -22.963558 -0.3488264 -0.40757871 -0.23838564 -0.40051486 -22.963558 0 719800 -22.963559 -22.963559 0.022629668 0.016497815 0.027113065 0.024278123 -22.963559 0 719900 -22.963559 -22.963559 -0.00051489428 -0.0021617676 -0.0048119539 0.0054290387 -22.963559 0 720000 -22.963559 -22.963559 -5.0468999e-05 -0.00017362492 2.2381698e-05 -1.6377754e-07 -22.963559 0 720069 -22.963559 -22.963559 0.00019140503 0.00074385777 -0.00050010662 0.00033046393 -22.963559 0 Loop time of 2.04185 on 1 procs for 544 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.961823912 -22.9635585699 -22.9635585699 Force two-norm initial, final = 0.234241 1.04022e-06 Force max component initial, final = 0.225456 7.71278e-07 Final line search alpha, max atom move = 1 7.71278e-07 Iterations, force evaluations = 544 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5953 | 1.5953 | 1.5953 | 0.0 | 78.13 Neigh | 0.12297 | 0.12297 | 0.12297 | 0.0 | 6.02 Comm | 0.12995 | 0.12995 | 0.12995 | 0.0 | 6.36 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.04 Other | | 0.1927 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 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 : 720069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720069 -22.978804 -22.978804 -77.053383 -1.4683685 2.6573792 -232.34916 -22.978804 0 720100 -22.980673 -22.980673 -43.639956 -22.869763 -88.336952 -19.713154 -22.980673 0 720200 -22.980861 -22.980861 -0.53035509 -0.79954464 0.90248085 -1.6940015 -22.980861 0 720300 -22.980863 -22.980863 -0.22197014 -0.70253489 -0.090932908 0.12755738 -22.980863 0 720400 -22.980863 -22.980863 -0.11074077 -0.92677462 0.32279333 0.27175897 -22.980863 0 720500 -22.980863 -22.980863 -0.030588732 -0.019880702 -0.086816362 0.01493087 -22.980863 0 720600 -22.980863 -22.980863 0.0018477468 0.0040336335 0.0031987308 -0.001689124 -22.980863 0 720700 -22.980863 -22.980863 0.00021777745 -0.0025181361 0.0011016476 0.0020698209 -22.980863 0 720775 -22.980863 -22.980863 -3.8898599e-08 2.7980786e-06 -4.1888024e-06 1.274028e-06 -22.980863 0 Loop time of 2.31794 on 1 procs for 706 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9788040788 -22.9808633828 -22.9808633828 Force two-norm initial, final = 0.250769 9.93479e-08 Force max component initial, final = 0.240935 2.36309e-08 Final line search alpha, max atom move = 0.5 1.18155e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8826 | 1.8826 | 1.8826 | 0.0 | 81.22 Neigh | 0.068567 | 0.068567 | 0.068567 | 0.0 | 2.96 Comm | 0.099933 | 0.099933 | 0.099933 | 0.0 | 4.31 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.03 Other | | 0.266 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 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 : 720775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720775 -22.997253 -22.997253 -82.065889 -9.3678774 5.4608115 -242.2906 -22.997253 0 720800 -22.999304 -22.999304 2.4384702 -30.699428 -25.423867 63.438706 -22.999304 0 720900 -22.999551 -22.999551 0.36072905 0.79981642 1.9702027 -1.687832 -22.999551 0 721000 -22.999552 -22.999552 0.23222059 0.21660523 0.41961635 0.060440182 -22.999552 0 721100 -22.999553 -22.999553 0.15670477 0.073362462 0.23515659 0.16159527 -22.999553 0 721200 -22.999553 -22.999553 0.019258584 0.084048996 0.0033207357 -0.029593978 -22.999553 0 721300 -22.999553 -22.999553 0.00093049417 -0.0012756814 -0.001076139 0.0051433029 -22.999553 0 721400 -22.999553 -22.999553 0.0022194543 0.010560436 -0.0055258132 0.0016237402 -22.999553 0 721489 -22.999553 -22.999553 8.7583644e-07 -1.0146685e-05 4.4755658e-06 8.298628e-06 -22.999553 0 Loop time of 2.62561 on 1 procs for 714 steps with 116 atoms 43.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9972532514 -22.9995531525 -22.9995531525 Force two-norm initial, final = 0.261883 4.049e-07 Force max component initial, final = 0.25109 8.69361e-08 Final line search alpha, max atom move = 0.5 4.34681e-08 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1935 | 2.1935 | 2.1935 | 0.0 | 83.54 Neigh | 0.097104 | 0.097104 | 0.097104 | 0.0 | 3.70 Comm | 0.10316 | 0.10316 | 0.10316 | 0.0 | 3.93 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.03 Other | | 0.2309 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 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 : 721489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721489 -23.01636 -23.01636 -82.649103 -18.670252 10.865641 -240.1427 -23.01636 0 721500 -23.018229 -23.018229 -10.089907 -5.4915248 -12.699338 -12.078858 -23.018229 0 721600 -23.018649 -23.018649 -0.95778395 -1.8455607 0.76901073 -1.7968019 -23.018649 0 721700 -23.018657 -23.018657 0.54079939 0.30495738 0.89785213 0.41958865 -23.018657 0 721800 -23.018657 -23.018657 0.00036609225 0.00081353513 -0.00047370567 0.00075844727 -23.018657 0 721900 -23.018657 -23.018657 6.9790851e-05 0.00014694591 -0.00016832802 0.00023075466 -23.018657 0 722000 -23.018657 -23.018657 -1.5734636e-05 0.00015635231 -5.2625556e-05 -0.00015093066 -23.018657 0 722100 -23.018657 -23.018657 -2.3249553e-05 -4.1126308e-05 2.8779829e-05 -5.7402179e-05 -23.018657 0 722200 -23.018657 -23.018657 -0.00017137821 -5.6545019e-05 -0.00018945261 -0.000268137 -23.018657 0 722300 -23.018657 -23.018657 -1.2896464e-07 -1.1889723e-07 -2.2957001e-07 -3.8426678e-08 -23.018657 0 722330 -23.018657 -23.018657 -5.3227958e-09 -5.1238144e-09 -3.9903357e-09 -6.8542371e-09 -23.018657 0 Loop time of 2.7942 on 1 procs for 841 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0163601534 -23.0186571806 -23.0186571806 Force two-norm initial, final = 0.260504 2.05919e-11 Force max component initial, final = 0.248707 7.09936e-12 Final line search alpha, max atom move = 1 7.09936e-12 Iterations, force evaluations = 841 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2182 | 2.2182 | 2.2182 | 0.0 | 79.39 Neigh | 0.12838 | 0.12838 | 0.12838 | 0.0 | 4.59 Comm | 0.11423 | 0.11423 | 0.11423 | 0.0 | 4.09 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.04 Other | | 0.3321 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 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 : 722330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722330 -23.034586 -23.034586 -77.954608 -30.872949 18.109202 -221.10008 -23.034586 0 722400 -23.036532 -23.036532 1.3149534 2.5457045 -1.3635403 2.7626961 -23.036532 0 722500 -23.036558 -23.036558 0.1277785 0.16852968 0.11996358 0.094842254 -23.036558 0 722600 -23.036559 -23.036559 -0.013672726 -0.01519568 -0.068145355 0.042322857 -23.036559 0 722700 -23.036559 -23.036559 -0.0013065232 0.0026056405 -0.0049338055 -0.0015914046 -23.036559 0 722800 -23.036559 -23.036559 -0.00086324837 0.0054755097 -0.0010058732 -0.0070593816 -23.036559 0 722900 -23.036559 -23.036559 0.0017124122 0.0021372687 -0.00073650383 0.0037364718 -23.036559 0 723000 -23.036559 -23.036559 -0.0010199462 -0.0010325072 -0.0010258898 -0.0010014417 -23.036559 0 723100 -23.036559 -23.036559 -2.1967148e-05 -4.9253262e-05 -7.3626354e-05 5.6978173e-05 -23.036559 0 723200 -23.036559 -23.036559 -1.4807074e-06 -1.2205344e-06 -1.378434e-06 -1.8431539e-06 -23.036559 0 723300 -23.036559 -23.036559 -3.0960794e-08 -9.4085853e-09 -4.4877334e-08 -3.8596463e-08 -23.036559 0 723373 -23.036559 -23.036559 -1.2448299e-10 1.535066e-09 3.2924234e-10 -2.2377574e-09 -23.036559 0 Loop time of 3.09658 on 1 procs for 1043 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0345864344 -23.0365585668 -23.0365585668 Force two-norm initial, final = 0.241968 2.95126e-12 Force max component initial, final = 0.228847 2.31643e-12 Final line search alpha, max atom move = 1 2.31643e-12 Iterations, force evaluations = 1043 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.691 | 2.691 | 2.691 | 0.0 | 86.90 Neigh | 0.032418 | 0.032418 | 0.032418 | 0.0 | 1.05 Comm | 0.10358 | 0.10358 | 0.10358 | 0.0 | 3.34 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.01 Modify | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 0.04 Other | | 0.2682 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 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 : 723373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723373 -23.049838 -23.049838 -64.08619 -43.153699 29.020257 -178.12513 -23.049838 0 723400 -23.051014 -23.051014 2.0964599 -3.2186437 6.9740505 2.5339728 -23.051014 0 723500 -23.051117 -23.051117 0.61866387 0.35126634 -0.22222724 1.7269525 -23.051117 0 723600 -23.051121 -23.051121 0.025819476 0.89839022 -0.089002514 -0.73192928 -23.051121 0 723700 -23.051121 -23.051121 0.022830255 0.033942704 0.091772736 -0.057224675 -23.051121 0 723800 -23.051121 -23.051121 -0.00086089044 -0.00089146949 -0.0012218229 -0.00046937893 -23.051121 0 723900 -23.051121 -23.051121 -1.9566341e-08 7.9144501e-08 -1.8245092e-07 4.4607393e-08 -23.051121 0 723904 -23.051121 -23.051121 -1.6420818e-07 -1.1802002e-07 -2.1056768e-07 -1.6403685e-07 -23.051121 0 Loop time of 1.84808 on 1 procs for 531 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0498377605 -23.0511208098 -23.0511208098 Force two-norm initial, final = 0.200221 4.10823e-10 Force max component initial, final = 0.184266 2.17708e-10 Final line search alpha, max atom move = 1 2.17708e-10 Iterations, force evaluations = 531 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4544 | 1.4544 | 1.4544 | 0.0 | 78.70 Neigh | 0.15301 | 0.15301 | 0.15301 | 0.0 | 8.28 Comm | 0.07188 | 0.07188 | 0.07188 | 0.0 | 3.89 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.03 Other | | 0.1681 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 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 : 723904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723904 -23.059794 -23.059794 -43.834871 -56.558588 40.834929 -115.78095 -23.059794 0 724000 -23.060307 -23.060307 -0.6880895 -6.3308618 4.9761428 -0.70954945 -23.060307 0 724100 -23.060318 -23.060318 0.35021781 0.082965667 0.94120599 0.02648177 -23.060318 0 724200 -23.060318 -23.060318 0.086999612 0.41567101 0.33090506 -0.48557724 -23.060318 0 724300 -23.060318 -23.060318 -0.14419431 0.078715728 -0.12944265 -0.38185599 -23.060318 0 724400 -23.060318 -23.060318 -0.018435383 -0.0019941535 -0.027360095 -0.0259519 -23.060318 0 724500 -23.060318 -23.060318 -0.00048145648 -0.00061575483 -0.00024270525 -0.00058590937 -23.060318 0 724600 -23.060318 -23.060318 -2.5403085e-06 -2.5346224e-06 -1.7434631e-06 -3.3428401e-06 -23.060318 0 724610 -23.060318 -23.060318 7.4171395e-09 1.2322316e-07 -8.8994207e-09 -9.2072326e-08 -23.060318 0 Loop time of 2.21611 on 1 procs for 706 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0597936385 -23.0603180518 -23.0603180518 Force two-norm initial, final = 0.144523 2.99235e-09 Force max component initial, final = 0.119722 7.26812e-10 Final line search alpha, max atom move = 0.5 3.63406e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7061 | 1.7061 | 1.7061 | 0.0 | 76.99 Neigh | 0.077435 | 0.077435 | 0.077435 | 0.0 | 3.49 Comm | 0.10501 | 0.10501 | 0.10501 | 0.0 | 4.74 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.04 Other | | 0.3266 | | | 14.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 724610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724610 -23.06316 -23.06316 -13.830581 -58.832536 53.298483 -35.957691 -23.06316 0 724700 -23.063223 -23.063223 -0.81964527 -0.50091092 -1.0705567 -0.88746816 -23.063223 0 724800 -23.063223 -23.063223 -0.23242918 -0.046426986 -0.033906436 -0.61695411 -23.063223 0 724900 -23.063223 -23.063223 0.22743613 0.24120597 0.46986779 -0.028765368 -23.063223 0 725000 -23.063224 -23.063224 0.021221896 0.026644216 -0.00096662863 0.0379881 -23.063224 0 725100 -23.063224 -23.063224 0.001528056 0.001257519 0.0023416991 0.00098494988 -23.063224 0 725200 -23.063224 -23.063224 6.4423733e-06 4.7227794e-06 -1.3637219e-06 1.5968062e-05 -23.063224 0 725300 -23.063224 -23.063224 1.7000653e-07 6.7624878e-07 2.9361941e-07 -4.5984859e-07 -23.063224 0 725316 -23.063224 -23.063224 -1.3770369e-08 4.9420326e-08 -1.4291559e-07 5.2184161e-08 -23.063224 0 Loop time of 2.18513 on 1 procs for 706 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0631604377 -23.0632235624 -23.0632235624 Force two-norm initial, final = 0.0908524 2.71483e-09 Force max component initial, final = 0.0608192 4.37512e-10 Final line search alpha, max atom move = 0.5 2.18756e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9055 | 1.9055 | 1.9055 | 0.0 | 87.21 Neigh | 0.015705 | 0.015705 | 0.015705 | 0.0 | 0.72 Comm | 0.085862 | 0.085862 | 0.085862 | 0.0 | 3.93 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.016807 | 0.016807 | 0.016807 | 0.0 | 0.77 Other | | 0.161 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 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 : 725316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725316 -23.060495 -23.060495 12.775997 -57.876188 60.837058 35.367121 -23.060495 0 725400 -23.060555 -23.060555 0.043716599 0.3564653 -0.066066306 -0.15924919 -23.060555 0 725500 -23.060555 -23.060555 -0.21198904 -0.16870964 0.0027580549 -0.47001554 -23.060555 0 725600 -23.060556 -23.060556 -0.034154165 -0.0094080131 -0.10407537 0.011020886 -23.060556 0 725700 -23.060556 -23.060556 -0.022280216 -0.025682109 -0.017881063 -0.023277477 -23.060556 0 725800 -23.060556 -23.060556 -0.0014686873 -0.0015897169 -0.0011857241 -0.0016306211 -23.060556 0 725900 -23.060556 -23.060556 -1.447327e-05 0.00011942892 -0.00014212984 -2.071889e-05 -23.060556 0 726000 -23.060556 -23.060556 9.2470375e-08 1.8043006e-07 -1.3957683e-07 2.3655789e-07 -23.060556 0 726027 -23.060556 -23.060556 6.6654322e-11 -7.0680499e-09 6.5855187e-09 6.8249417e-10 -23.060556 0 Loop time of 2.14654 on 1 procs for 711 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0604948014 -23.0605557554 -23.0605557554 Force two-norm initial, final = 0.0948902 2.07528e-10 Force max component initial, final = 0.0628864 5.99783e-11 Final line search alpha, max atom move = 0.5 2.99891e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.943 | 1.943 | 1.943 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040355 | 0.040355 | 0.040355 | 0.0 | 1.88 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.04 Other | | 0.1622 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726027 -23.053924 -23.053924 32.941905 -51.372912 63.809333 86.389296 -23.053924 0 726100 -23.054188 -23.054188 0.85125874 0.49093219 0.88015758 1.1826864 -23.054188 0 726200 -23.054195 -23.054195 -0.17393249 -0.20375261 -0.00096676475 -0.3170781 -23.054195 0 726300 -23.054195 -23.054195 0.073124743 0.013383031 0.14498863 0.06100257 -23.054195 0 726400 -23.054195 -23.054195 0.00038088876 0.0034854381 0.0010461624 -0.0033889341 -23.054195 0 726500 -23.054195 -23.054195 6.9505401e-05 0.00016004711 0.00085136639 -0.00080289729 -23.054195 0 726600 -23.054195 -23.054195 6.3766828e-06 6.8161748e-06 6.7373275e-06 5.576546e-06 -23.054195 0 726661 -23.054195 -23.054195 -7.8947467e-08 -1.0957463e-06 -8.488727e-07 1.7077766e-06 -23.054195 0 Loop time of 2.23279 on 1 procs for 634 steps with 116 atoms 43.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.053923895 -23.0541951683 -23.0541951683 Force two-norm initial, final = 0.12619 2.37133e-09 Force max component initial, final = 0.0893057 1.76534e-09 Final line search alpha, max atom move = 1 1.76534e-09 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9172 | 1.9172 | 1.9172 | 0.0 | 85.86 Neigh | 0.12979 | 0.12979 | 0.12979 | 0.0 | 5.81 Comm | 0.073038 | 0.073038 | 0.073038 | 0.0 | 3.27 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.03 Other | | 0.1119 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 21 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 : 726661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726661 -23.045759 -23.045759 42.318073 -42.699595 58.340276 111.31354 -23.045759 0 726700 -23.046164 -23.046164 0.008442781 -0.31237865 0.56719274 -0.22948575 -23.046164 0 726800 -23.046185 -23.046185 0.069496338 0.38371288 -0.000651848 -0.17457202 -23.046185 0 726900 -23.046185 -23.046185 -0.015910706 -0.013385761 -0.0023508304 -0.031995525 -23.046185 0 727000 -23.046185 -23.046185 -0.0050493001 -0.013852362 0.012424282 -0.01371982 -23.046185 0 727100 -23.046185 -23.046185 -0.00069286172 0.0011505492 -0.0015832735 -0.0016458608 -23.046185 0 727200 -23.046185 -23.046185 0.0010354463 0.0015396343 0.00050485486 0.0010618497 -23.046185 0 727300 -23.046185 -23.046185 -0.00027058455 -0.00024933091 -0.00032520345 -0.00023721928 -23.046185 0 727375 -23.046185 -23.046185 -3.696709e-07 -4.9394613e-07 -1.9324333e-07 -4.2182324e-07 -23.046185 0 Loop time of 1.85397 on 1 procs for 714 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0457590836 -23.0461848979 -23.0461848979 Force two-norm initial, final = 0.141757 2.91494e-08 Force max component initial, final = 0.115092 6.87317e-09 Final line search alpha, max atom move = 0.5 3.43659e-09 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5832 | 1.5832 | 1.5832 | 0.0 | 85.39 Neigh | 0.010128 | 0.010128 | 0.010128 | 0.0 | 0.55 Comm | 0.094185 | 0.094185 | 0.094185 | 0.0 | 5.08 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.04 Other | | 0.1655 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59866 ave 59866 max 59866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59866 Ave neighs/atom = 516.086 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 : 727375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727375 -23.037651 -23.037651 42.12978 -36.092424 49.347919 113.13385 -23.037651 0 727400 -23.038042 -23.038042 7.5561779 -6.9320319 25.476431 4.1241349 -23.038042 0 727500 -23.038081 -23.038081 -0.22938082 -2.1094776 1.1693664 0.25196876 -23.038081 0 727600 -23.038081 -23.038081 0.049730376 -0.10861433 0.46697944 -0.20917398 -23.038081 0 727700 -23.038081 -23.038081 0.048659466 -0.22155859 0.12626761 0.24126938 -23.038081 0 727800 -23.038081 -23.038081 0.064421363 0.069576834 0.12290554 0.00078171001 -23.038081 0 727900 -23.038081 -23.038081 0.00019167397 -0.00027175144 -0.0029743084 0.0038210817 -23.038081 0 728000 -23.038081 -23.038081 1.7930013e-05 7.0522071e-07 0.00019530618 -0.00014222137 -23.038081 0 728100 -23.038081 -23.038081 3.2158276e-06 -1.6225773e-05 3.8294465e-05 -1.242121e-05 -23.038081 0 728200 -23.038081 -23.038081 4.0478167e-07 1.2493046e-06 -1.1281935e-06 1.0932339e-06 -23.038081 0 728300 -23.038081 -23.038081 -5.6367489e-08 -8.4424444e-08 3.0396034e-09 -8.7717626e-08 -23.038081 0 728309 -23.038081 -23.038081 -1.5141976e-08 -1.3144625e-08 -3.6019249e-09 -2.8679377e-08 -23.038081 0 Loop time of 2.83184 on 1 procs for 934 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 = -23.0376510615 -23.0380811574 -23.0380811574 Force two-norm initial, final = 0.137773 6.20329e-11 Force max component initial, final = 0.117002 2.96584e-11 Final line search alpha, max atom move = 1 2.96584e-11 Iterations, force evaluations = 934 1865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3693 | 2.3693 | 2.3693 | 0.0 | 83.67 Neigh | 0.028874 | 0.028874 | 0.028874 | 0.0 | 1.02 Comm | 0.13862 | 0.13862 | 0.13862 | 0.0 | 4.90 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.04 Other | | 0.2937 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59853 ave 59853 max 59853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59853 Ave neighs/atom = 515.974 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 : 728309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728309 -23.03056 -23.03056 37.754849 -27.362492 40.457774 100.16927 -23.03056 0 728400 -23.030898 -23.030898 0.13281704 2.5090243 -0.43100513 -1.679568 -23.030898 0 728500 -23.030899 -23.030899 0.028933592 -0.015983822 0.081365927 0.021418671 -23.030899 0 728600 -23.030899 -23.030899 0.0069584443 -0.01557536 0.028625378 0.0078253148 -23.030899 0 728669 -23.030899 -23.030899 -6.9584357e-05 -0.000135763 -0.00021728608 0.000144296 -23.030899 0 Loop time of 1.15587 on 1 procs for 360 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 = -23.0305603311 -23.0308987607 -23.0308987607 Force two-norm initial, final = 0.119596 2.28855e-06 Force max component initial, final = 0.103619 4.3825e-07 Final line search alpha, max atom move = 1 4.3825e-07 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99913 | 0.99913 | 0.99913 | 0.0 | 86.44 Neigh | 0.038008 | 0.038008 | 0.038008 | 0.0 | 3.29 Comm | 0.02054 | 0.02054 | 0.02054 | 0.0 | 1.78 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.03 Other | | 0.09773 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59813 ave 59813 max 59813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59813 Ave neighs/atom = 515.629 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 : 728669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728669 -23.025009 -23.025009 29.098976 -20.295754 29.188589 78.404093 -23.025009 0 728700 -23.0252 -23.0252 -5.9748115 -19.884028 4.1753616 -2.2157677 -23.0252 0 728800 -23.025218 -23.025218 0.848309 -0.11607492 2.6273357 0.033666257 -23.025218 0 728900 -23.025219 -23.025219 -0.041328295 -0.040960307 -0.048118319 -0.034906259 -23.025219 0 729000 -23.025219 -23.025219 -0.048396152 -0.054854691 -0.048675348 -0.041658416 -23.025219 0 729100 -23.025219 -23.025219 -0.001726759 0.0010571576 -0.0039355788 -0.0023018557 -23.025219 0 729122 -23.025219 -23.025219 6.5781882e-05 9.5340195e-05 -9.1797571e-05 0.00019380302 -23.025219 0 Loop time of 1.41428 on 1 procs for 453 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0250085878 -23.0252186284 -23.0252186284 Force two-norm initial, final = 0.0925074 7.8871e-07 Force max component initial, final = 0.0811218 2.00515e-07 Final line search alpha, max atom move = 0.5 1.00258e-07 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1527 | 1.1527 | 1.1527 | 0.0 | 81.50 Neigh | 0.042949 | 0.042949 | 0.042949 | 0.0 | 3.04 Comm | 0.051155 | 0.051155 | 0.051155 | 0.0 | 3.62 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.04 Other | | 0.1668 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59821 ave 59821 max 59821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59821 Ave neighs/atom = 515.698 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 : 729122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729122 -23.021273 -23.021273 20.016505 -12.432509 19.074672 53.40735 -23.021273 0 729200 -23.021369 -23.021369 -0.83651219 -1.7570767 0.090568963 -0.84302879 -23.021369 0 729300 -23.02137 -23.02137 0.028344143 0.043367508 0.088090884 -0.046425964 -23.02137 0 729400 -23.02137 -23.02137 0.028176413 0.066412689 0.036361877 -0.018245328 -23.02137 0 729500 -23.02137 -23.02137 -0.0012624972 -0.00026027299 -0.00071274339 -0.0028144752 -23.02137 0 729600 -23.02137 -23.02137 -4.6400334e-05 -0.00011375951 1.7733855e-05 -4.3175346e-05 -23.02137 0 729631 -23.02137 -23.02137 -8.518189e-08 -4.9152111e-07 4.3397868e-08 1.9257757e-07 -23.02137 0 Loop time of 1.52698 on 1 procs for 509 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0212727443 -23.0213704311 -23.0213704311 Force two-norm initial, final = 0.0623963 1.57252e-09 Force max component initial, final = 0.0552681 5.08726e-10 Final line search alpha, max atom move = 0.5 2.54363e-10 Iterations, force evaluations = 509 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2944 | 1.2944 | 1.2944 | 0.0 | 84.77 Neigh | 0.026386 | 0.026386 | 0.026386 | 0.0 | 1.73 Comm | 0.048732 | 0.048732 | 0.048732 | 0.0 | 3.19 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.04 Other | | 0.1568 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59797 ave 59797 max 59797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59797 Ave neighs/atom = 515.491 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729631 -23.019501 -23.019501 9.6368174 -6.6406805 9.4719533 26.079179 -23.019501 0 729700 -23.019524 -23.019524 0.59867789 1.0432003 0.36780489 0.38502853 -23.019524 0 729800 -23.019524 -23.019524 -0.021407764 0.10265855 -0.0039237821 -0.16295806 -23.019524 0 729900 -23.019524 -23.019524 -0.063312206 -0.11159751 -0.081859029 0.0035199187 -23.019524 0 730000 -23.019524 -23.019524 -0.0056711079 0.047625253 0.0012065942 -0.065845171 -23.019524 0 730100 -23.019524 -23.019524 -0.00016760524 -0.00018108074 -0.00021425462 -0.00010748037 -23.019524 0 730200 -23.019524 -23.019524 2.0185676e-10 3.6316694e-09 -2.5901135e-09 -4.3598557e-10 -23.019524 0 730300 -23.019524 -23.019524 8.2568033e-10 1.8030126e-09 1.6707558e-09 -9.9672732e-10 -23.019524 0 730323 -23.019524 -23.019524 8.6382792e-10 1.3383177e-09 -1.8168648e-10 1.4348525e-09 -23.019524 0 Loop time of 2.0497 on 1 procs for 692 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 = -23.0195010277 -23.0195241683 -23.0195241683 Force two-norm initial, final = 0.0306241 2.08489e-12 Force max component initial, final = 0.0269911 1.48501e-12 Final line search alpha, max atom move = 1 1.48501e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.784 | 1.784 | 1.784 | 0.0 | 87.04 Neigh | 0.02563 | 0.02563 | 0.02563 | 0.0 | 1.25 Comm | 0.076347 | 0.076347 | 0.076347 | 0.0 | 3.72 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.04 Other | | 0.1628 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 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 : 730323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730323 -23.019717 -23.019717 -1.1922044 -0.13184732 -0.94216701 -2.502599 -23.019717 0 730400 -23.019717 -23.019717 0.0002189264 0.0013751825 0.00097240225 -0.0016908056 -23.019717 0 730500 -23.019717 -23.019717 0.00024310291 0.00030951946 0.00096545523 -0.00054566597 -23.019717 0 730572 -23.019717 -23.019717 0.00014596478 0.00030896766 9.1235768e-05 3.7690899e-05 -23.019717 0 Loop time of 0.753735 on 1 procs for 249 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 = -23.0197171817 -23.0197173654 -23.0197173654 Force two-norm initial, final = 0.00285368 3.4339e-07 Force max component initial, final = 0.00259026 3.19789e-07 Final line search alpha, max atom move = 1 3.19789e-07 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6632 | 0.6632 | 0.6632 | 0.0 | 87.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012971 | 0.012971 | 0.012971 | 0.0 | 1.72 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.04 Other | | 0.07724 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730572 -23.021922 -23.021922 -11.404082 6.3581685 -10.417181 -30.153235 -23.021922 0 730600 -23.021951 -23.021951 0.49380822 -2.123188 4.3268466 -0.72223395 -23.021951 0 730700 -23.021953 -23.021953 -0.0036064367 0.0072813396 -0.010963903 -0.0071367471 -23.021953 0 730800 -23.021953 -23.021953 -0.0021436194 -0.0014426258 -0.0017884053 -0.003199827 -23.021953 0 730900 -23.021953 -23.021953 -5.4660994e-05 2.4201496e-05 3.7138852e-05 -0.00022532333 -23.021953 0 730911 -23.021953 -23.021953 1.3519676e-05 3.7502166e-05 1.3514006e-05 -1.0457144e-05 -23.021953 0 Loop time of 0.999232 on 1 procs for 339 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 = -23.0219216013 -23.0219528287 -23.0219528287 Force two-norm initial, final = 0.0349104 1.15904e-07 Force max component initial, final = 0.0312093 3.88121e-08 Final line search alpha, max atom move = 1 3.88121e-08 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86809 | 0.86809 | 0.86809 | 0.0 | 86.88 Neigh | 0.0091836 | 0.0091836 | 0.0091836 | 0.0 | 0.92 Comm | 0.018007 | 0.018007 | 0.018007 | 0.0 | 1.80 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.04 Other | | 0.1035 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 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 : 730911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730911 -23.026052 -23.026052 -19.533991 15.243337 -19.373427 -54.471883 -23.026052 0 731000 -23.02616 -23.02616 -0.25526302 0.3575056 -0.40107831 -0.72221635 -23.02616 0 731100 -23.02616 -23.02616 0.061379623 0.024802682 -0.24186268 0.40119887 -23.02616 0 731200 -23.02616 -23.02616 -0.11685227 -0.2282276 0.073293074 -0.19562229 -23.02616 0 731300 -23.02616 -23.02616 0.013531465 0.0013208239 0.0049871877 0.034286383 -23.02616 0 731400 -23.02616 -23.02616 0.00023913276 0.0042697281 -0.0023675327 -0.0011847971 -23.02616 0 731500 -23.02616 -23.02616 -4.1031394e-05 -6.5576219e-05 -5.4231327e-05 -3.2866363e-06 -23.02616 0 731600 -23.02616 -23.02616 4.5499033e-07 4.9167834e-08 6.1327157e-07 7.0253159e-07 -23.02616 0 731631 -23.02616 -23.02616 -3.6719612e-08 -2.3716988e-08 -2.7670055e-08 -5.8771795e-08 -23.02616 0 Loop time of 2.09719 on 1 procs for 720 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0260519272 -23.0261600646 -23.0261600646 Force two-norm initial, final = 0.0642201 1.25062e-10 Force max component initial, final = 0.0563756 6.08272e-11 Final line search alpha, max atom move = 0.5 3.04136e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8026 | 1.8026 | 1.8026 | 0.0 | 85.95 Neigh | 0.012398 | 0.012398 | 0.012398 | 0.0 | 0.59 Comm | 0.12521 | 0.12521 | 0.12521 | 0.0 | 5.97 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.03 Other | | 0.1561 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 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 : 731631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731631 -23.03195 -23.03195 -29.045159 19.316002 -28.754416 -77.697064 -23.03195 0 731700 -23.032168 -23.032168 -0.37168468 -0.30487828 -0.47176134 -0.33841441 -23.032168 0 731800 -23.03217 -23.03217 0.12715663 0.18983434 0.096804896 0.094830654 -23.03217 0 731900 -23.03217 -23.03217 -0.018031646 -0.020848045 -0.007437934 -0.025808958 -23.03217 0 732000 -23.03217 -23.03217 0.00071679723 0.00099779041 0.0014089358 -0.00025633455 -23.03217 0 732100 -23.03217 -23.03217 1.0810339e-05 1.9474997e-05 2.5893103e-05 -1.2937083e-05 -23.03217 0 732200 -23.03217 -23.03217 4.5228686e-07 1.4732596e-06 -6.4782507e-07 5.3142606e-07 -23.03217 0 732300 -23.03217 -23.03217 1.9416315e-09 5.8756612e-10 1.343088e-09 3.8942404e-09 -23.03217 0 732400 -23.03217 -23.03217 1.9441998e-09 -4.3191781e-09 5.5220826e-09 4.6296948e-09 -23.03217 0 732454 -23.03217 -23.03217 -5.5468286e-10 2.6763038e-11 -4.8623331e-10 -1.2045783e-09 -23.03217 0 Loop time of 2.47531 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 = -23.0319495926 -23.0321704586 -23.0321704586 Force two-norm initial, final = 0.0913318 1.37524e-12 Force max component initial, final = 0.0804024 1.24656e-12 Final line search alpha, max atom move = 1 1.24656e-12 Iterations, force evaluations = 823 1645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2217 | 2.2217 | 2.2217 | 0.0 | 89.75 Neigh | 0.045075 | 0.045075 | 0.045075 | 0.0 | 1.82 Comm | 0.059621 | 0.059621 | 0.059621 | 0.0 | 2.41 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.04 Other | | 0.1479 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 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 : 732454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732454 -23.039281 -23.039281 -34.826699 26.787887 -37.307371 -93.960615 -23.039281 0 732500 -23.039605 -23.039605 -3.797595 10.93043 -9.2274431 -13.095772 -23.039605 0 732600 -23.039615 -23.039615 0.12213709 0.17819532 0.47779695 -0.28958101 -23.039615 0 732700 -23.039615 -23.039615 -0.26581487 -0.49320346 -0.11408569 -0.19015546 -23.039615 0 732800 -23.039616 -23.039616 -0.14773723 -0.045168791 -0.27229334 -0.12574957 -23.039616 0 732900 -23.039616 -23.039616 0.00091456822 0.00067552711 0.0020098893 5.8288242e-05 -23.039616 0 733000 -23.039616 -23.039616 0.00011510459 5.5874064e-05 0.00012160359 0.00016783612 -23.039616 0 733042 -23.039616 -23.039616 1.2391056e-05 6.3200215e-06 4.3113237e-06 2.6541823e-05 -23.039616 0 Loop time of 1.79453 on 1 procs for 588 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 = -23.0392813725 -23.0396155764 -23.0396155764 Force two-norm initial, final = 0.112249 3.31596e-08 Force max component initial, final = 0.0972145 2.74621e-08 Final line search alpha, max atom move = 1 2.74621e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6013 | 1.6013 | 1.6013 | 0.0 | 89.23 Neigh | 0.029308 | 0.029308 | 0.029308 | 0.0 | 1.63 Comm | 0.047824 | 0.047824 | 0.047824 | 0.0 | 2.66 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.03 Other | | 0.1153 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 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 : 733042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733042 -23.047439 -23.047439 -38.742455 33.727056 -45.641414 -104.31301 -23.047439 0 733100 -23.047839 -23.047839 -3.2631701 -7.5357466 0.1502168 -2.4039806 -23.047839 0 733200 -23.047849 -23.047849 0.1089228 -0.030712025 0.49843399 -0.14095358 -23.047849 0 733300 -23.047849 -23.047849 0.24111942 0.27687255 0.4217624 0.024723319 -23.047849 0 733400 -23.047849 -23.047849 -0.017202768 -0.036610371 0.0032859669 -0.018283899 -23.047849 0 733422 -23.047849 -23.047849 -0.0046552878 -0.0067151352 -0.0072654303 1.4701925e-05 -23.047849 0 Loop time of 1.09428 on 1 procs for 380 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 = -23.0474389768 -23.047849257 -23.047849257 Force two-norm initial, final = 0.127152 1.37036e-05 Force max component initial, final = 0.107902 7.51429e-06 Final line search alpha, max atom move = 1 7.51429e-06 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90493 | 0.90493 | 0.90493 | 0.0 | 82.70 Neigh | 0.031895 | 0.031895 | 0.031895 | 0.0 | 2.91 Comm | 0.037458 | 0.037458 | 0.037458 | 0.0 | 3.42 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.04 Other | | 0.1195 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 733422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733422 -23.0554 -23.0554 -37.221367 41.102484 -52.905199 -99.861385 -23.0554 0 733500 -23.055776 -23.055776 -5.8002413 -5.6862811 -0.71300386 -11.001439 -23.055776 0 733600 -23.055783 -23.055783 0.043253821 0.065746163 -0.016991603 0.081006904 -23.055783 0 733700 -23.055783 -23.055783 0.0051116393 0.019048608 0.0010874903 -0.0048011803 -23.055783 0 733800 -23.055783 -23.055783 -8.0408591e-05 -9.7923889e-05 -0.00012321282 -2.0089061e-05 -23.055783 0 733900 -23.055783 -23.055783 -1.7062476e-07 -3.9346735e-07 -5.8905291e-07 4.7064598e-07 -23.055783 0 733977 -23.055783 -23.055783 -4.2661278e-09 -1.8902105e-09 -1.5130029e-09 -9.3951699e-09 -23.055783 0 Loop time of 1.66992 on 1 procs for 555 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 = -23.0554000018 -23.0557829343 -23.0557829343 Force two-norm initial, final = 0.128323 1.67737e-11 Force max component initial, final = 0.103272 9.71665e-12 Final line search alpha, max atom move = 1 9.71665e-12 Iterations, force evaluations = 555 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4955 | 1.4955 | 1.4955 | 0.0 | 89.56 Neigh | 0.02722 | 0.02722 | 0.02722 | 0.0 | 1.63 Comm | 0.047704 | 0.047704 | 0.047704 | 0.0 | 2.86 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.03 Other | | 0.09878 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 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 : 733977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733977 -23.061519 -23.061519 -27.463514 49.455194 -57.705533 -74.140201 -23.061519 0 734000 -23.061721 -23.061721 -3.4964561 18.26418 -18.225783 -10.527765 -23.061721 0 734100 -23.061742 -23.061742 -0.15010254 -0.27103995 -1.0115224 0.83225476 -23.061742 0 734200 -23.061743 -23.061743 0.064463694 -0.20029405 0.44918344 -0.055498306 -23.061743 0 734300 -23.061743 -23.061743 0.052967944 0.14923006 0.16436317 -0.1546894 -23.061743 0 734400 -23.061743 -23.061743 -0.0057579111 -0.0017735834 -0.010044681 -0.0054554689 -23.061743 0 734500 -23.061743 -23.061743 -0.00032657549 -0.00060967081 -0.00080432546 0.00043426981 -23.061743 0 734600 -23.061743 -23.061743 -5.7602115e-07 5.1421106e-07 -5.818544e-07 -1.6604201e-06 -23.061743 0 734700 -23.061743 -23.061743 -3.6590482e-08 -3.5747617e-08 -2.9998573e-08 -4.4025256e-08 -23.061743 0 734760 -23.061743 -23.061743 -3.7001329e-09 -1.6218349e-09 -1.2522301e-09 -8.2263337e-09 -23.061743 0 Loop time of 2.43573 on 1 procs for 783 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 = -23.0615186847 -23.0617431701 -23.0617431701 Force two-norm initial, final = 0.112379 8.96925e-12 Force max component initial, final = 0.0766553 8.50584e-12 Final line search alpha, max atom move = 1 8.50584e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0067 | 2.0067 | 2.0067 | 0.0 | 82.39 Neigh | 0.057816 | 0.057816 | 0.057816 | 0.0 | 2.37 Comm | 0.13548 | 0.13548 | 0.13548 | 0.0 | 5.56 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.04 Other | | 0.2346 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 19 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 : 734760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734760 -23.063643 -23.063643 -8.8382752 56.900422 -58.562728 -24.85252 -23.063643 0 734800 -23.06368 -23.06368 0.024864032 -0.60616321 -0.16330634 0.84406165 -23.06368 0 734900 -23.063682 -23.063682 -0.13924833 -0.069849993 -0.66657344 0.31867844 -23.063682 0 735000 -23.063682 -23.063682 -0.057380784 0.09767797 -0.073835031 -0.19598529 -23.063682 0 735100 -23.063682 -23.063682 -0.013872319 -0.020652681 0.039498218 -0.060462494 -23.063682 0 735200 -23.063682 -23.063682 -0.00014970416 -0.00014849918 -0.00016298434 -0.00013762895 -23.063682 0 735300 -23.063682 -23.063682 -3.8630527e-05 -6.3673806e-05 -3.7132079e-05 -1.5085696e-05 -23.063682 0 735357 -23.063682 -23.063682 2.7999365e-06 1.1162731e-05 -2.2908409e-05 2.0145488e-05 -23.063682 0 Loop time of 1.82021 on 1 procs for 597 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 = -23.0636428599 -23.063681617 -23.063681617 Force two-norm initial, final = 0.0886051 7.2209e-08 Force max component initial, final = 0.0605396 2.36863e-08 Final line search alpha, max atom move = 1 2.36863e-08 Iterations, force evaluations = 597 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5472 | 1.5472 | 1.5472 | 0.0 | 85.00 Neigh | 0.00598 | 0.00598 | 0.00598 | 0.0 | 0.33 Comm | 0.10795 | 0.10795 | 0.10795 | 0.0 | 5.93 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.04 Other | | 0.1583 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 735357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735357 -23.059728 -23.059728 19.038086 61.21511 -54.172376 50.071526 -23.059728 0 735400 -23.059829 -23.059829 2.6860425 4.398296 0.74393202 2.9158994 -23.059829 0 735500 -23.059833 -23.059833 -0.00944985 0.064852786 0.0089294198 -0.10213176 -23.059833 0 735600 -23.059833 -23.059833 -0.0051966002 0.12055326 -0.041997685 -0.094145373 -23.059833 0 735700 -23.059833 -23.059833 -0.00048262562 0.019570013 -0.0065129166 -0.014504973 -23.059833 0 735800 -23.059833 -23.059833 -0.0046109141 -0.0027814861 -0.0025183442 -0.0085329119 -23.059833 0 735900 -23.059833 -23.059833 0.00012100454 0.00015922047 0.00016644797 3.7345174e-05 -23.059833 0 736000 -23.059833 -23.059833 -4.8048703e-08 -2.5302268e-06 -2.9236442e-06 5.3097249e-06 -23.059833 0 736100 -23.059833 -23.059833 -6.1040266e-07 9.9233943e-09 -1.2747209e-06 -5.6641042e-07 -23.059833 0 736200 -23.059833 -23.059833 -3.520227e-09 -5.5888334e-09 2.0256202e-09 -6.9974678e-09 -23.059833 0 736257 -23.059833 -23.059833 4.020369e-11 2.1073568e-10 -7.8057689e-10 6.9045227e-10 -23.059833 0 Loop time of 2.63928 on 1 procs for 900 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 = -23.0597284925 -23.0598326602 -23.0598326602 Force two-norm initial, final = 0.100432 1.63677e-12 Force max component initial, final = 0.0632784 8.07171e-13 Final line search alpha, max atom move = 1 8.07171e-13 Iterations, force evaluations = 900 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2646 | 2.2646 | 2.2646 | 0.0 | 85.80 Neigh | 0.034266 | 0.034266 | 0.034266 | 0.0 | 1.30 Comm | 0.074114 | 0.074114 | 0.074114 | 0.0 | 2.81 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.04 Other | | 0.2651 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 736257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736257 -23.049014 -23.049014 51.188794 59.141633 -45.149805 139.57455 -23.049014 0 736300 -23.049654 -23.049654 1.6365387 1.1551598 2.0991784 1.6552778 -23.049654 0 736400 -23.049686 -23.049686 1.3004002 1.8296267 2.5916834 -0.52010957 -23.049686 0 736500 -23.049687 -23.049687 -1.1360406 -0.53302303 -1.581792 -1.2933067 -23.049687 0 736600 -23.049687 -23.049687 0.0034840965 0.0038738173 0.0035450582 0.0030334141 -23.049687 0 736612 -23.049687 -23.049687 -3.9707122e-06 -0.00016436901 8.7694892e-05 6.4761979e-05 -23.049687 0 Loop time of 1.04197 on 1 procs for 355 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0490141505 -23.0496872243 -23.0496872243 Force two-norm initial, final = 0.169719 1.49693e-06 Force max component initial, final = 0.144294 3.37187e-07 Final line search alpha, max atom move = 0.5 1.68593e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86487 | 0.86487 | 0.86487 | 0.0 | 83.00 Neigh | 0.052342 | 0.052342 | 0.052342 | 0.0 | 5.02 Comm | 0.026294 | 0.026294 | 0.026294 | 0.0 | 2.52 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.03 Other | | 0.09804 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 21 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736612 -23.032802 -23.032802 81.07952 51.265241 -32.498102 224.47142 -23.032802 0 736700 -23.034389 -23.034389 -1.2689743 -1.0234166 -4.4974973 1.7139909 -23.034389 0 736800 -23.0344 -23.0344 -0.13238299 -0.10909182 -0.1805258 -0.10753137 -23.0344 0 736900 -23.0344 -23.0344 0.00069880614 -0.0076737433 -0.018033642 0.027803804 -23.0344 0 737000 -23.0344 -23.0344 -0.0035607641 -0.0026888832 7.7418407e-05 -0.0080708275 -23.0344 0 737100 -23.0344 -23.0344 0.00036105593 0.0026415576 0.00051427231 -0.0020726621 -23.0344 0 737200 -23.0344 -23.0344 0.00052483629 0.0005029128 0.00087096897 0.00020062711 -23.0344 0 737300 -23.0344 -23.0344 0.00025910049 0.00011144504 0.00040055923 0.00026529718 -23.0344 0 737373 -23.0344 -23.0344 1.1406285e-06 3.8370758e-06 -6.4461071e-07 2.2942031e-07 -23.0344 0 Loop time of 2.49231 on 1 procs for 761 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.032801716 -23.0344002984 -23.0344002984 Force two-norm initial, final = 0.250995 1.29381e-08 Force max component initial, final = 0.232126 3.96966e-09 Final line search alpha, max atom move = 0.5 1.98483e-09 Iterations, force evaluations = 761 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0504 | 2.0504 | 2.0504 | 0.0 | 82.27 Neigh | 0.0755 | 0.0755 | 0.0755 | 0.0 | 3.03 Comm | 0.086662 | 0.086662 | 0.086662 | 0.0 | 3.48 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.04 Other | | 0.2786 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 737373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737373 -23.013709 -23.013709 100.0734 37.630081 -21.476583 284.06669 -23.013709 0 737400 -23.015951 -23.015951 -51.669238 -49.786301 -53.285006 -51.936408 -23.015951 0 737500 -23.016109 -23.016109 0.085395148 -1.2188692 0.93883232 0.53622232 -23.016109 0 737600 -23.01611 -23.01611 -0.39144068 -0.98735568 0.18893715 -0.3759035 -23.01611 0 737700 -23.01611 -23.01611 0.05353465 0.19170604 -0.0074747501 -0.023627344 -23.01611 0 737800 -23.01611 -23.01611 -0.0098508772 -0.023868418 -0.0091759071 0.0034916937 -23.01611 0 737900 -23.01611 -23.01611 -0.0012807603 0.00022932718 -0.0018516726 -0.0022199356 -23.01611 0 738000 -23.01611 -23.01611 -0.0091299519 -0.011411668 -0.0017440789 -0.014234109 -23.01611 0 738079 -23.01611 -23.01611 -4.5652472e-06 -2.0274944e-05 2.180484e-05 -1.5225637e-05 -23.01611 0 Loop time of 2.15808 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0137093054 -23.0161103724 -23.0161103724 Force two-norm initial, final = 0.310441 5.17326e-07 Force max component initial, final = 0.293882 1.02703e-07 Final line search alpha, max atom move = 0.5 5.13515e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8945 | 1.8945 | 1.8945 | 0.0 | 87.79 Neigh | 0.038905 | 0.038905 | 0.038905 | 0.0 | 1.80 Comm | 0.038472 | 0.038472 | 0.038472 | 0.0 | 1.78 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.04 Other | | 0.1852 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 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 : 738079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738079 -22.994162 -22.994162 106.19824 23.611526 -12.998419 307.98163 -22.994162 0 738100 -22.996666 -22.996666 -13.781544 -29.118346 4.5367349 -16.76302 -22.996666 0 738200 -22.996907 -22.996907 -2.3412856 -1.1450336 -3.1419223 -2.736901 -22.996907 0 738300 -22.996912 -22.996912 0.15092713 0.25646388 0.13780876 0.058508756 -22.996912 0 738400 -22.996913 -22.996913 -0.045595064 -0.037610735 0.0069985125 -0.10617297 -22.996913 0 738500 -22.996913 -22.996913 0.0034010509 0.0087032031 0.0048807063 -0.0033807567 -22.996913 0 738600 -22.996913 -22.996913 0.00039886102 0.00044234701 -0.00025963786 0.0010138739 -22.996913 0 738700 -22.996913 -22.996913 -0.00036748359 -0.00025203329 -0.0003502673 -0.00050015019 -22.996913 0 738800 -22.996913 -22.996913 4.1915121e-05 1.1134519e-05 6.9143328e-05 4.5467515e-05 -22.996913 0 738900 -22.996913 -22.996913 2.7857878e-06 1.2830989e-06 1.0086565e-06 6.0656078e-06 -22.996913 0 738909 -22.996913 -22.996913 3.1485505e-08 1.7167526e-07 -1.2711782e-07 4.9899082e-08 -22.996913 0 Loop time of 2.63039 on 1 procs for 830 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9941615335 -22.9969125168 -22.9969125168 Force two-norm initial, final = 0.334191 9.78378e-10 Force max component initial, final = 0.318801 1.86426e-10 Final line search alpha, max atom move = 0.5 9.32132e-11 Iterations, force evaluations = 830 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1094 | 2.1094 | 2.1094 | 0.0 | 80.19 Neigh | 0.12985 | 0.12985 | 0.12985 | 0.0 | 4.94 Comm | 0.07662 | 0.07662 | 0.07662 | 0.0 | 2.91 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.04 Other | | 0.3133 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 738909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738909 -22.975639 -22.975639 102.76358 8.5066951 -7.0593917 306.84343 -22.975639 0 739000 -22.978316 -22.978316 1.9074942 4.503476 0.6287635 0.590243 -22.978316 0 739100 -22.978328 -22.978328 -0.094930024 -0.029906086 -0.14945574 -0.10542825 -22.978328 0 739200 -22.978328 -22.978328 -0.0038045929 -0.0073475065 -0.0061970246 0.0021307525 -22.978328 0 739300 -22.978328 -22.978328 -0.0014560886 -1.3888313e-05 -0.00052694075 -0.0038274368 -22.978328 0 739400 -22.978328 -22.978328 -0.00050879148 -0.00046955407 -0.00013329505 -0.00092352531 -22.978328 0 739469 -22.978328 -22.978328 0.00032404901 0.00053193402 0.00037602505 6.4187954e-05 -22.978328 0 Loop time of 1.77747 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 = -22.9756393593 -22.9783281477 -22.9783281477 Force two-norm initial, final = 0.33184 7.10126e-07 Force max component initial, final = 0.317818 5.51372e-07 Final line search alpha, max atom move = 1 5.51372e-07 Iterations, force evaluations = 560 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.442 | 1.442 | 1.442 | 0.0 | 81.13 Neigh | 0.076261 | 0.076261 | 0.076261 | 0.0 | 4.29 Comm | 0.072127 | 0.072127 | 0.072127 | 0.0 | 4.06 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.04 Other | | 0.1863 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 739469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739469 -22.958872 -22.958872 95.919729 0.47772908 -3.0702179 290.35168 -22.958872 0 739500 -22.961041 -22.961041 6.9821888 12.888916 9.7659961 -1.7083452 -22.961041 0 739600 -22.961236 -22.961236 0.90271553 0.29408393 2.7434927 -0.32943006 -22.961236 0 739700 -22.961237 -22.961237 -0.13007846 -0.54910778 -0.4003811 0.55925349 -22.961237 0 739800 -22.961237 -22.961237 0.023440573 0.1808814 0.04568949 -0.15624917 -22.961237 0 739900 -22.961237 -22.961237 0.042525739 0.102937 0.094124818 -0.0694846 -22.961237 0 740000 -22.961237 -22.961237 -0.0034459302 -0.0072815111 0.0016969098 -0.0047531893 -22.961237 0 740100 -22.961237 -22.961237 -0.0014006593 -0.0027080177 -0.0001798372 -0.001314123 -22.961237 0 740175 -22.961237 -22.961237 -1.0775932e-06 2.7251684e-05 -9.8918992e-06 -2.0592564e-05 -22.961237 0 Loop time of 2.15164 on 1 procs for 706 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9588720533 -22.9612374409 -22.9612374409 Force two-norm initial, final = 0.313567 5.01232e-07 Force max component initial, final = 0.300925 1.12799e-07 Final line search alpha, max atom move = 0.5 5.63996e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7317 | 1.7317 | 1.7317 | 0.0 | 80.48 Neigh | 0.12436 | 0.12436 | 0.12436 | 0.0 | 5.78 Comm | 0.063826 | 0.063826 | 0.063826 | 0.0 | 2.97 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.04 Other | | 0.2308 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 41 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 : 740175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740175 -22.944109 -22.944109 86.125291 -4.9909249 -0.88368533 264.25048 -22.944109 0 740200 -22.94587 -22.94587 3.474587 3.3598401 -0.81714427 7.8810651 -22.94587 0 740300 -22.946052 -22.946052 0.92495398 -0.83831792 1.5632065 2.0499734 -22.946052 0 740400 -22.946055 -22.946055 0.82387066 1.1939714 1.2330712 0.044569387 -22.946055 0 740500 -22.946056 -22.946056 0.28118469 0.35259561 0.29977834 0.19118014 -22.946056 0 740600 -22.946056 -22.946056 0.0023348746 -0.060672377 -0.012238027 0.079915028 -22.946056 0 740699 -22.946056 -22.946056 -0.00073464295 -0.001135168 -0.001108742 3.9981168e-05 -22.946056 0 Loop time of 1.61143 on 1 procs for 524 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 = -22.9441085292 -22.9460563179 -22.9460563179 Force two-norm initial, final = 0.285171 2.03998e-06 Force max component initial, final = 0.274039 1.17799e-06 Final line search alpha, max atom move = 1 1.17799e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3749 | 1.3749 | 1.3749 | 0.0 | 85.32 Neigh | 0.067819 | 0.067819 | 0.067819 | 0.0 | 4.21 Comm | 0.055419 | 0.055419 | 0.055419 | 0.0 | 3.44 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.04 Other | | 0.1126 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59670 ave 59670 max 59670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59670 Ave neighs/atom = 514.397 Neighbor list builds = 35 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 : 740699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740699 -22.944901 -22.944901 5.8694048 1.3976594 -2.1680238 18.378579 -22.944901 0 740700 -22.944901 -22.944901 -3.9907545 -4.0235119 -4.9147616 -3.03399 -22.944901 0 740800 -22.944911 -22.944911 0.16111349 0.32481915 0.24985438 -0.091333062 -22.944911 0 740900 -22.944911 -22.944911 -0.11608179 -0.15693941 -0.08376878 -0.10753716 -22.944911 0 741000 -22.944911 -22.944911 -0.028087812 -0.055214584 -0.01064328 -0.018405572 -22.944911 0 741100 -22.944911 -22.944911 0.00011965303 0.01286924 -0.0088401836 -0.0036700978 -22.944911 0 741200 -22.944911 -22.944911 0.0027406957 0.0014867471 -0.0003824931 0.007117833 -22.944911 0 741300 -22.944911 -22.944911 -0.0028229454 -0.0040710632 -0.0012669322 -0.0031308409 -22.944911 0 741400 -22.944911 -22.944911 0.00011684004 4.345825e-05 0.00018517754 0.00012188432 -22.944911 0 741405 -22.944911 -22.944911 -7.041365e-08 1.20621e-06 1.6300263e-06 -3.0474773e-06 -22.944911 0 Loop time of 2.10917 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9449005673 -22.9449112768 -22.9449112768 Force two-norm initial, final = 0.0200025 2.74381e-08 Force max component initial, final = 0.0190703 5.92372e-09 Final line search alpha, max atom move = 0.5 2.96186e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7984 | 1.7984 | 1.7984 | 0.0 | 85.27 Neigh | 0.005543 | 0.005543 | 0.005543 | 0.0 | 0.26 Comm | 0.037545 | 0.037545 | 0.037545 | 0.0 | 1.78 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.04 Other | | 0.2666 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59678 ave 59678 max 59678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59678 Ave neighs/atom = 514.466 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 : 741405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741405 -22.930291 -22.930291 74.879253 -8.2897489 -0.25921381 233.18672 -22.930291 0 741500 -22.931796 -22.931796 -0.65006682 -4.2085562 1.7201883 0.5381674 -22.931796 0 741600 -22.931802 -22.931802 0.43529761 0.5961844 0.89821139 -0.18850297 -22.931802 0 741700 -22.931803 -22.931803 -0.36146739 -0.13708895 -0.25517935 -0.69213388 -22.931803 0 741800 -22.931803 -22.931803 0.0044621838 -0.2747056 -0.16149588 0.44958803 -22.931803 0 741900 -22.931803 -22.931803 0.011860081 0.011747114 0.0089465136 0.014886615 -22.931803 0 741965 -22.931803 -22.931803 0.00035815872 -0.00087418265 -0.00029323715 0.002241896 -22.931803 0 Loop time of 1.73154 on 1 procs for 560 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 = -22.9302905399 -22.9318032564 -22.9318032564 Force two-norm initial, final = 0.251569 2.85063e-06 Force max component initial, final = 0.241974 2.32636e-06 Final line search alpha, max atom move = 1 2.32636e-06 Iterations, force evaluations = 560 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3637 | 1.3637 | 1.3637 | 0.0 | 78.76 Neigh | 0.059314 | 0.059314 | 0.059314 | 0.0 | 3.43 Comm | 0.075795 | 0.075795 | 0.075795 | 0.0 | 4.38 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.04 Other | | 0.2319 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59670 ave 59670 max 59670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59670 Ave neighs/atom = 514.397 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 : 741965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741965 -22.919631 -22.919631 62.694015 -10.705585 0.3943038 198.39333 -22.919631 0 742000 -22.920667 -22.920667 -2.758539 -1.9031864 -1.8865587 -4.4858718 -22.920667 0 742100 -22.920739 -22.920739 0.3399091 -0.14815455 1.2671379 -0.099256018 -22.920739 0 742200 -22.920739 -22.920739 -0.12459846 -0.077669887 -0.1368456 -0.15927989 -22.920739 0 742300 -22.920739 -22.920739 -0.00033277017 -1.154357e-05 -0.00021041857 -0.00077634838 -22.920739 0 742400 -22.920739 -22.920739 -0.00023866074 -0.00020986225 -0.00023826373 -0.00026785622 -22.920739 0 742500 -22.920739 -22.920739 2.6622682e-09 -5.40079e-08 4.5820931e-08 1.6173774e-08 -22.920739 0 742536 -22.920739 -22.920739 -3.3768382e-09 -7.2530004e-09 2.2548007e-10 -3.1029943e-09 -22.920739 0 Loop time of 1.71723 on 1 procs for 571 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 = -22.9196310416 -22.920739447 -22.920739447 Force two-norm initial, final = 0.214151 9.9773e-12 Force max component initial, final = 0.205976 7.53397e-12 Final line search alpha, max atom move = 1 7.53397e-12 Iterations, force evaluations = 571 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4422 | 1.4422 | 1.4422 | 0.0 | 83.98 Neigh | 0.05079 | 0.05079 | 0.05079 | 0.0 | 2.96 Comm | 0.059539 | 0.059539 | 0.059539 | 0.0 | 3.47 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.04 Other | | 0.1639 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 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 : 742536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742536 -22.910857 -22.910857 50.948876 -11.662458 0.23744528 164.27164 -22.910857 0 742600 -22.911614 -22.911614 0.018373193 0.26103644 0.54250779 -0.74842465 -22.911614 0 742700 -22.911626 -22.911626 -1.0826424 0.033719603 -1.0416599 -2.2399869 -22.911626 0 742800 -22.911626 -22.911626 0.10984913 0.15899249 0.010041666 0.16051323 -22.911626 0 742900 -22.911627 -22.911627 -0.0024664055 0.0022203652 -0.0072535618 -0.0023660199 -22.911627 0 743000 -22.911627 -22.911627 0.00027558419 0.0007186868 5.5414152e-05 5.2651608e-05 -22.911627 0 743026 -22.911627 -22.911627 0.00034466765 0.00037951501 0.00069626947 -4.1781536e-05 -22.911627 0 Loop time of 1.46704 on 1 procs for 490 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 = -22.9108574358 -22.9116265147 -22.9116265147 Force two-norm initial, final = 0.177446 1.12102e-06 Force max component initial, final = 0.170627 7.2345e-07 Final line search alpha, max atom move = 1 7.2345e-07 Iterations, force evaluations = 490 979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2515 | 1.2515 | 1.2515 | 0.0 | 85.31 Neigh | 0.055984 | 0.055984 | 0.055984 | 0.0 | 3.82 Comm | 0.042196 | 0.042196 | 0.042196 | 0.0 | 2.88 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.04 Other | | 0.1166 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59532 ave 59532 max 59532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59532 Ave neighs/atom = 513.207 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 : 743026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743026 -22.90387 -22.90387 40.668754 -10.504676 1.1171317 131.39381 -22.90387 0 743100 -22.904361 -22.904361 0.33507658 0.81969908 -2.6410943 2.826625 -22.904361 0 743200 -22.904368 -22.904368 0.032156989 0.067642662 -0.044242559 0.073070865 -22.904368 0 743300 -22.904368 -22.904368 0.035267202 0.027758188 0.075835082 0.0022083362 -22.904368 0 743400 -22.904368 -22.904368 0.00069075356 -0.000216121 0.0032946801 -0.0010062984 -22.904368 0 743500 -22.904368 -22.904368 1.4974581e-05 5.7559696e-05 0.00010867123 -0.00012130718 -22.904368 0 743600 -22.904368 -22.904368 1.6691288e-08 6.0527787e-08 6.7379543e-08 -7.7833464e-08 -22.904368 0 743700 -22.904368 -22.904368 9.0369303e-09 1.0141035e-08 4.2465117e-09 1.2723245e-08 -22.904368 0 743760 -22.904368 -22.904368 -2.3101441e-09 -5.8339858e-09 -1.9533647e-09 8.5691811e-10 -22.904368 0 Loop time of 2.21553 on 1 procs for 734 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 = -22.903869661 -22.9043681961 -22.9043681961 Force two-norm initial, final = 0.141989 6.59628e-12 Force max component initial, final = 0.136529 6.06404e-12 Final line search alpha, max atom move = 1 6.06404e-12 Iterations, force evaluations = 734 1467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7916 | 1.7916 | 1.7916 | 0.0 | 80.87 Neigh | 0.060707 | 0.060707 | 0.060707 | 0.0 | 2.74 Comm | 0.10421 | 0.10421 | 0.10421 | 0.0 | 4.70 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.04 Other | | 0.258 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59540 ave 59540 max 59540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59540 Ave neighs/atom = 513.276 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 : 743760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743760 -22.898567 -22.898567 30.990989 -7.8285447 0.90517106 99.89634 -22.898567 0 743800 -22.89884 -22.89884 1.9578687 3.3956891 1.8890976 0.58881938 -22.89884 0 743900 -22.898858 -22.898858 -0.21889435 -0.87257263 1.0997307 -0.88384111 -22.898858 0 744000 -22.898858 -22.898858 -0.26859461 -0.58790024 0.24202574 -0.45990933 -22.898858 0 744100 -22.898858 -22.898858 0.13427265 0.19294265 0.26497341 -0.055098118 -22.898858 0 744200 -22.898858 -22.898858 -0.046049877 -0.05116877 -0.023095465 -0.063885395 -22.898858 0 744300 -22.898858 -22.898858 -7.8292456e-06 -5.7355845e-05 0.00011226697 -7.8398862e-05 -22.898858 0 744400 -22.898858 -22.898858 1.0450949e-06 1.0289644e-06 3.654859e-05 -3.4442269e-05 -22.898858 0 744466 -22.898858 -22.898858 -2.8939597e-08 -2.1332815e-07 7.3558093e-08 5.295127e-08 -22.898858 0 Loop time of 2.15792 on 1 procs for 706 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.8985665565 -22.8988583216 -22.8988583216 Force two-norm initial, final = 0.107906 4.41234e-09 Force max component initial, final = 0.103833 9.05851e-10 Final line search alpha, max atom move = 0.5 4.52926e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7818 | 1.7818 | 1.7818 | 0.0 | 82.57 Neigh | 0.044407 | 0.044407 | 0.044407 | 0.0 | 2.06 Comm | 0.070534 | 0.070534 | 0.070534 | 0.0 | 3.27 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.04 Other | | 0.2603 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59556 ave 59556 max 59556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59556 Ave neighs/atom = 513.414 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 : 744466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744466 -22.894872 -22.894872 20.593327 -6.7796324 0.067367021 68.492248 -22.894872 0 744500 -22.895007 -22.895007 -3.1200976 5.3667237 -8.7181436 -6.008873 -22.895007 0 744600 -22.895013 -22.895013 0.0056276561 -0.013417983 0.022632702 0.007668249 -22.895013 0 744700 -22.895013 -22.895013 0.0039553812 0.023613285 -0.020251888 0.008504746 -22.895013 0 744800 -22.895013 -22.895013 0.0012597879 0.010274944 0.0018505406 -0.0083461215 -22.895013 0 744897 -22.895013 -22.895013 -7.4897256e-07 1.7152146e-06 4.452474e-08 -4.0066571e-06 -22.895013 0 Loop time of 1.30053 on 1 procs for 431 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.8948717974 -22.8950131569 -22.8950131569 Force two-norm initial, final = 0.0741474 7.19284e-09 Force max component initial, final = 0.0712083 4.16555e-09 Final line search alpha, max atom move = 0.5 2.08278e-09 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.173 | 1.173 | 1.173 | 0.0 | 90.19 Neigh | 0.01337 | 0.01337 | 0.01337 | 0.0 | 1.03 Comm | 0.035521 | 0.035521 | 0.035521 | 0.0 | 2.73 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.04 Other | | 0.07806 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59532 ave 59532 max 59532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59532 Ave neighs/atom = 513.207 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 : 744897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744897 -22.892742 -22.892742 11.704827 -3.6321341 -0.23800158 38.984617 -22.892742 0 744900 -22.892748 -22.892748 13.372135 3.4474308 1.2119766 35.456997 -22.892748 0 745000 -22.892789 -22.892789 -0.45527293 -0.73569102 -0.46165288 -0.16847489 -22.892789 0 745100 -22.892789 -22.892789 -0.2742272 -0.041170681 -0.0049417427 -0.77656919 -22.892789 0 745200 -22.892789 -22.892789 0.022459931 0.020882308 0.094901322 -0.048403835 -22.892789 0 745300 -22.892789 -22.892789 -0.0015754365 -0.0011427492 -0.001928004 -0.0016555564 -22.892789 0 745400 -22.892789 -22.892789 -2.0703952e-05 1.6509753e-06 -3.6464256e-05 -2.7298574e-05 -22.892789 0 745500 -22.892789 -22.892789 2.2529691e-08 2.0114629e-08 2.7915572e-08 1.9558872e-08 -22.892789 0 745585 -22.892789 -22.892789 -1.7497488e-08 -5.2811448e-08 -1.4622322e-08 1.4941306e-08 -22.892789 0 Loop time of 2.07244 on 1 procs for 688 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 = -22.8927415119 -22.8927888726 -22.8927888726 Force two-norm initial, final = 0.0422151 5.93388e-11 Force max component initial, final = 0.0405373 5.49205e-11 Final line search alpha, max atom move = 1 5.49205e-11 Iterations, force evaluations = 688 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7916 | 1.7916 | 1.7916 | 0.0 | 86.45 Neigh | 0.0063732 | 0.0063732 | 0.0063732 | 0.0 | 0.31 Comm | 0.064927 | 0.064927 | 0.064927 | 0.0 | 3.13 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.04 Other | | 0.2085 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59532 ave 59532 max 59532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59532 Ave neighs/atom = 513.207 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 : 745585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745585 -22.892134 -22.892134 3.9134846 0.18692324 -0.33554697 11.889077 -22.892134 0 745600 -22.892138 -22.892138 0.32817742 0.25997056 0.32506426 0.39949743 -22.892138 0 745700 -22.892138 -22.892138 -0.032440286 0.025009217 -0.071317586 -0.05101249 -22.892138 0 745800 -22.892138 -22.892138 0.007139437 -0.046083876 0.049197765 0.018304421 -22.892138 0 745900 -22.892138 -22.892138 0.0027983353 0.005296221 -0.012987058 0.016085843 -22.892138 0 745980 -22.892138 -22.892138 -6.4134179e-06 -3.9500923e-06 -0.00011344306 9.8152903e-05 -22.892138 0 Loop time of 0.972039 on 1 procs for 395 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.8921341548 -22.8921384161 -22.8921384161 Force two-norm initial, final = 0.0127948 4.22228e-07 Force max component initial, final = 0.0123638 1.17977e-07 Final line search alpha, max atom move = 0.5 5.89883e-08 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84006 | 0.84006 | 0.84006 | 0.0 | 86.42 Neigh | 0.0046339 | 0.0046339 | 0.0046339 | 0.0 | 0.48 Comm | 0.037857 | 0.037857 | 0.037857 | 0.0 | 3.89 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.05 Other | | 0.08892 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59536 ave 59536 max 59536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59536 Ave neighs/atom = 513.241 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 : 745980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745980 -22.893035 -22.893035 -4.8603598 1.367912 -0.076493959 -15.872497 -22.893035 0 746000 -22.893043 -22.893043 -0.26755291 -3.5269618 0.76717029 1.9571328 -22.893043 0 746100 -22.893043 -22.893043 0.045769013 0.11573834 -0.061371458 0.082940162 -22.893043 0 746200 -22.893043 -22.893043 -0.0067495751 -0.0064188837 0.003469566 -0.017299408 -22.893043 0 746300 -22.893043 -22.893043 -0.00073609716 -0.0030698969 -0.00039498421 0.0012565896 -22.893043 0 746340 -22.893043 -22.893043 5.1597056e-06 -2.0210349e-05 0.00025812855 -0.00022243909 -22.893043 0 Loop time of 0.643144 on 1 procs for 360 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.8930354069 -22.8930432895 -22.8930432895 Force two-norm initial, final = 0.0171498 7.23479e-07 Force max component initial, final = 0.0165068 2.68434e-07 Final line search alpha, max atom move = 0.5 1.34217e-07 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56772 | 0.56772 | 0.56772 | 0.0 | 88.27 Neigh | 0.001858 | 0.001858 | 0.001858 | 0.0 | 0.29 Comm | 0.018613 | 0.018613 | 0.018613 | 0.0 | 2.89 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.07 Other | | 0.05442 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59536 ave 59536 max 59536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59536 Ave neighs/atom = 513.241 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 : 746340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746340 -22.895457 -22.895457 -13.101886 3.6768425 -0.77654027 -42.205959 -22.895457 0 746400 -22.895514 -22.895514 -0.050477842 0.1939774 -0.71136349 0.36595256 -22.895514 0 746500 -22.895515 -22.895515 0.0040647734 0.00062467579 0.030602124 -0.019032479 -22.895515 0 746600 -22.895515 -22.895515 0.00029339961 0.00060569471 0.0011476258 -0.00087312169 -22.895515 0 746642 -22.895515 -22.895515 0.00013282521 0.00075860741 0.0008436587 -0.0012037905 -22.895515 0 Loop time of 0.968641 on 1 procs for 302 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 = -22.8954573139 -22.8955151833 -22.8955151833 Force two-norm initial, final = 0.045652 1.72936e-06 Force max component initial, final = 0.0438908 1.25184e-06 Final line search alpha, max atom move = 1 1.25184e-06 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78615 | 0.78615 | 0.78615 | 0.0 | 81.16 Neigh | 0.033116 | 0.033116 | 0.033116 | 0.0 | 3.42 Comm | 0.064966 | 0.064966 | 0.064966 | 0.0 | 6.71 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.04 Other | | 0.08395 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59504 ave 59504 max 59504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59504 Ave neighs/atom = 512.966 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 : 746642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746642 -22.899459 -22.899459 -20.760027 5.8890499 0.12528404 -68.294414 -22.899459 0 746700 -22.899608 -22.899608 0.97664265 1.4804286 1.6758869 -0.22638752 -22.899608 0 746800 -22.899613 -22.899613 -0.22670183 -0.15098291 -0.34504766 -0.18407491 -22.899613 0 746900 -22.899613 -22.899613 0.001124757 -0.0044456853 -0.002290435 0.010110391 -22.899613 0 747000 -22.899613 -22.899613 -0.052673553 -0.053250429 0.059497829 -0.16426806 -22.899613 0 747100 -22.899613 -22.899613 0.0052949452 -0.0070622077 0.0065439368 0.016403106 -22.899613 0 747200 -22.899613 -22.899613 0.0032560551 0.0052934645 0.0013500889 0.0031246119 -22.899613 0 747300 -22.899613 -22.899613 9.79178e-07 -6.7894829e-05 0.00012655694 -5.5724575e-05 -22.899613 0 747348 -22.899613 -22.899613 -5.3091441e-08 -8.7846637e-07 -1.5847871e-07 8.7767076e-07 -22.899613 0 Loop time of 2.11079 on 1 procs for 706 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.8994586979 -22.8996126181 -22.8996126181 Force two-norm initial, final = 0.0738482 2.62735e-08 Force max component initial, final = 0.0710128 5.53783e-09 Final line search alpha, max atom move = 0.5 2.76891e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7885 | 1.7885 | 1.7885 | 0.0 | 84.73 Neigh | 0.0092695 | 0.0092695 | 0.0092695 | 0.0 | 0.44 Comm | 0.076433 | 0.076433 | 0.076433 | 0.0 | 3.62 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.04 Other | | 0.2356 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 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 : 747348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747348 -22.905091 -22.905091 -30.002654 6.9930921 -1.6066363 -95.394417 -22.905091 0 747400 -22.905377 -22.905377 -3.81955 -10.319542 -5.6988804 4.5597727 -22.905377 0 747500 -22.90539 -22.90539 0.63595783 0.61125762 0.36617563 0.93044023 -22.90539 0 747600 -22.905391 -22.905391 -0.067247869 -0.57179927 0.96063111 -0.59057544 -22.905391 0 747700 -22.905392 -22.905392 0.24476476 0.76753666 -0.3423235 0.30908111 -22.905392 0 747800 -22.905392 -22.905392 0.0024083706 0.0092506292 -0.012556955 0.010531437 -22.905392 0 747900 -22.905392 -22.905392 -8.7216475e-06 -3.6847313e-05 -0.00028486137 0.00029554374 -22.905392 0 748000 -22.905392 -22.905392 -2.1791978e-08 -6.1146977e-07 -1.142362e-07 6.6033004e-07 -22.905392 0 748100 -22.905392 -22.905392 9.4509253e-08 9.967845e-09 1.6577875e-07 1.0778116e-07 -22.905392 0 748107 -22.905392 -22.905392 -5.5725074e-10 -1.0561072e-08 6.4636835e-09 2.4256361e-09 -22.905392 0 Loop time of 2.28148 on 1 procs for 759 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9050905083 -22.9053918191 -22.9053918191 Force two-norm initial, final = 0.102992 2.50479e-11 Force max component initial, final = 0.0991737 1.09764e-11 Final line search alpha, max atom move = 0.5 5.48822e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9162 | 1.9162 | 1.9162 | 0.0 | 83.99 Neigh | 0.038086 | 0.038086 | 0.038086 | 0.0 | 1.67 Comm | 0.06707 | 0.06707 | 0.06707 | 0.0 | 2.94 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.04 Other | | 0.259 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59464 ave 59464 max 59464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59464 Ave neighs/atom = 512.621 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 : 748107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748107 -22.912435 -22.912435 -37.50278 8.9279201 -0.83358551 -120.60267 -22.912435 0 748200 -22.91292 -22.91292 0.2751301 3.7420345 1.2625968 -4.179241 -22.91292 0 748300 -22.912929 -22.912929 -0.46141094 -1.0724339 -0.39745442 0.085655496 -22.912929 0 748400 -22.912929 -22.912929 0.15690756 0.13832707 0.81349734 -0.48110172 -22.912929 0 748500 -22.91293 -22.91293 0.0042732179 0.0051433149 -0.011911921 0.01958826 -22.91293 0 748600 -22.91293 -22.91293 0.0076165542 0.016399833 0.0041714261 0.0022784037 -22.91293 0 748700 -22.91293 -22.91293 0.0003031232 0.0020986432 0.0002187099 -0.0014079835 -22.91293 0 748800 -22.91293 -22.91293 4.4937105e-05 7.1806073e-05 -6.6822019e-06 6.9687443e-05 -22.91293 0 748868 -22.91293 -22.91293 -4.3654465e-06 -3.6753341e-07 -8.1822797e-06 -4.5465263e-06 -22.91293 0 Loop time of 2.28926 on 1 procs for 761 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 = -22.9124354734 -22.912929534 -22.912929534 Force two-norm initial, final = 0.130252 1.36137e-08 Force max component initial, final = 0.125349 8.50182e-09 Final line search alpha, max atom move = 1 8.50182e-09 Iterations, force evaluations = 761 1521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9723 | 1.9723 | 1.9723 | 0.0 | 86.15 Neigh | 0.024581 | 0.024581 | 0.024581 | 0.0 | 1.07 Comm | 0.11019 | 0.11019 | 0.11019 | 0.0 | 4.81 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.04 Other | | 0.1812 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 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 : 748868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748868 -22.921594 -22.921594 -45.803884 9.0163192 -0.29657761 -146.13139 -22.921594 0 748900 -22.922275 -22.922275 16.577398 -7.5749099 15.278655 42.02845 -22.922275 0 749000 -22.922334 -22.922334 0.033560263 0.16202568 -0.10766779 0.046322892 -22.922334 0 749100 -22.922334 -22.922334 -0.072445167 -0.088974886 -0.060651255 -0.067709359 -22.922334 0 749200 -22.922334 -22.922334 0.0029029493 -0.081993806 0.0056110941 0.08509156 -22.922334 0 749300 -22.922334 -22.922334 -0.028017599 -0.023515626 -0.038330317 -0.022206854 -22.922334 0 749400 -22.922334 -22.922334 -0.0035298875 0.0041598546 -0.0062922993 -0.0084572178 -22.922334 0 749500 -22.922334 -22.922334 0.0011734828 0.0062902975 -0.00062020422 -0.0021496448 -22.922334 0 749600 -22.922334 -22.922334 -0.00019090988 0.00013321639 -0.00044765448 -0.00025829156 -22.922334 0 749700 -22.922334 -22.922334 -0.0023970342 -0.0025116069 -0.0020302913 -0.0026492044 -22.922334 0 749787 -22.922334 -22.922334 0.00015197664 0.00016884759 -2.6024631e-05 0.00031310697 -22.922334 0 Loop time of 2.88782 on 1 procs for 919 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 = -22.9215940667 -22.9223342282 -22.9223342282 Force two-norm initial, final = 0.157716 3.74852e-07 Force max component initial, final = 0.151833 3.25323e-07 Final line search alpha, max atom move = 1 3.25323e-07 Iterations, force evaluations = 919 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4555 | 2.4555 | 2.4555 | 0.0 | 85.03 Neigh | 0.082671 | 0.082671 | 0.082671 | 0.0 | 2.86 Comm | 0.051242 | 0.051242 | 0.051242 | 0.0 | 1.77 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 0.04 Other | | 0.297 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59496 ave 59496 max 59496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59496 Ave neighs/atom = 512.897 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 : 749787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749787 -22.932672 -22.932672 -53.974929 8.8778498 -0.10854374 -170.69409 -22.932672 0 749800 -22.933497 -22.933497 -2.0892398 9.8031311 -27.959371 11.88852 -22.933497 0 749900 -22.933705 -22.933705 -0.23259463 3.9979347 -3.9719023 -0.72381633 -22.933705 0 750000 -22.933707 -22.933707 0.64926063 1.9206269 0.61195599 -0.58480098 -22.933707 0 750100 -22.933707 -22.933707 -0.0082743293 -0.26714466 0.24436479 -0.0020431129 -22.933707 0 750200 -22.933707 -22.933707 0.00037571258 -0.00095748516 0.0033410876 -0.0012564647 -22.933707 0 750300 -22.933707 -22.933707 0.0012740361 0.0013066794 0.0014768998 0.0010385291 -22.933707 0 750400 -22.933707 -22.933707 1.5480357e-06 6.9260235e-06 1.212105e-05 -1.4402966e-05 -22.933707 0 750492 -22.933707 -22.933707 1.8980531e-09 -1.4928834e-08 -1.4926437e-08 3.554943e-08 -22.933707 0 Loop time of 1.84508 on 1 procs for 705 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 = -22.9326721823 -22.933707032 -22.933707032 Force two-norm initial, final = 0.184199 6.51882e-11 Force max component initial, final = 0.177285 3.69221e-11 Final line search alpha, max atom move = 1 3.69221e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4688 | 1.4688 | 1.4688 | 0.0 | 79.60 Neigh | 0.1255 | 0.1255 | 0.1255 | 0.0 | 6.80 Comm | 0.053111 | 0.053111 | 0.053111 | 0.0 | 2.88 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.04 Other | | 0.1967 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59568 ave 59568 max 59568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59568 Ave neighs/atom = 513.517 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 : 750492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750492 -22.945754 -22.945754 -62.60368 6.6477003 0.12927305 -194.58801 -22.945754 0 750500 -22.946679 -22.946679 -8.0152317 -5.4510937 7.7362312 -26.330832 -22.946679 0 750600 -22.947128 -22.947128 0.97192761 1.5860989 2.2472095 -0.91752547 -22.947128 0 750700 -22.947129 -22.947129 -0.34980779 -0.038366943 -0.26438594 -0.74667048 -22.947129 0 750800 -22.947129 -22.947129 0.19378572 0.28851316 -0.05978574 0.35262975 -22.947129 0 750900 -22.947129 -22.947129 0.029625881 0.085910147 -0.0094076071 0.012375103 -22.947129 0 751000 -22.947129 -22.947129 6.9180737e-05 -0.00076671115 0.00058451116 0.00038974221 -22.947129 0 751037 -22.947129 -22.947129 -0.0012849349 -0.0014191692 -0.00084796581 -0.0015876696 -22.947129 0 Loop time of 1.7513 on 1 procs for 545 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 = -22.9457537788 -22.9471294015 -22.9471294015 Force two-norm initial, final = 0.209894 2.42448e-06 Force max component initial, final = 0.202008 1.64823e-06 Final line search alpha, max atom move = 1 1.64823e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3792 | 1.3792 | 1.3792 | 0.0 | 78.75 Neigh | 0.094275 | 0.094275 | 0.094275 | 0.0 | 5.38 Comm | 0.059829 | 0.059829 | 0.059829 | 0.0 | 3.42 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.04 Other | | 0.2172 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 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 : 751037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751037 -22.960874 -22.960874 -71.239543 3.0719239 1.1980016 -217.98855 -22.960874 0 751100 -22.962591 -22.962591 6.5545185 9.283104 6.8861902 3.4942614 -22.962591 0 751200 -22.962622 -22.962622 -0.034840571 0.056377937 -0.11769765 -0.043202 -22.962622 0 751300 -22.962622 -22.962622 -0.12072374 0.027956474 -0.25342943 -0.13669826 -22.962622 0 751400 -22.962622 -22.962622 -0.0003804767 -0.00019360768 0.00057181856 -0.001519641 -22.962622 0 751500 -22.962622 -22.962622 -0.0019067796 -0.0021195564 -0.0069315149 0.0033307324 -22.962622 0 751556 -22.962622 -22.962622 0.00049023004 -0.00043671243 -0.00011898238 0.0020263849 -22.962622 0 Loop time of 1.71497 on 1 procs for 519 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 = -22.9608741765 -22.9626221233 -22.9626221233 Force two-norm initial, final = 0.235001 2.25987e-06 Force max component initial, final = 0.226183 2.10261e-06 Final line search alpha, max atom move = 1 2.10261e-06 Iterations, force evaluations = 519 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4356 | 1.4356 | 1.4356 | 0.0 | 83.71 Neigh | 0.080382 | 0.080382 | 0.080382 | 0.0 | 4.69 Comm | 0.056206 | 0.056206 | 0.056206 | 0.0 | 3.28 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.04 Other | | 0.142 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 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 : 751556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751556 -22.977946 -22.977946 -77.543994 -1.7883183 3.079271 -233.92293 -22.977946 0 751600 -22.979922 -22.979922 -3.37827 -3.5779396 -3.3668183 -3.190052 -22.979922 0 751700 -22.980027 -22.980027 -1.0299141 -1.3906639 -1.1756299 -0.52344853 -22.980027 0 751800 -22.980032 -22.980032 1.3554397 3.3398045 -0.0023736113 0.72888832 -22.980032 0 751900 -22.980034 -22.980034 0.33724147 0.69080391 0.22832919 0.092591305 -22.980034 0 752000 -22.980034 -22.980034 -0.00087163291 -0.015558867 -0.0061011329 0.019045102 -22.980034 0 752100 -22.980034 -22.980034 0.0045556717 0.0047098173 0.014319297 -0.0053620997 -22.980034 0 752200 -22.980034 -22.980034 -0.00078262878 -0.0004898338 -0.00098931207 -0.00086874047 -22.980034 0 752300 -22.980034 -22.980034 -7.8304683e-06 -5.050552e-06 -4.9289298e-06 -1.3511923e-05 -22.980034 0 752400 -22.980034 -22.980034 3.2839327e-08 -5.4473756e-09 1.0381495e-07 1.504053e-10 -22.980034 0 752500 -22.980034 -22.980034 -3.3747357e-09 -7.9105572e-09 -2.4234509e-09 2.0980102e-10 -22.980034 0 752562 -22.980034 -22.980034 -5.4565774e-11 -4.4573623e-10 1.9161411e-10 9.0424804e-11 -22.980034 0 Loop time of 3.16024 on 1 procs for 1006 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 = -22.9779462847 -22.9800338744 -22.9800338744 Force two-norm initial, final = 0.252466 7.57841e-13 Force max component initial, final = 0.242575 4.61889e-13 Final line search alpha, max atom move = 1 4.61889e-13 Iterations, force evaluations = 1006 2011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5824 | 2.5824 | 2.5824 | 0.0 | 81.71 Neigh | 0.1268 | 0.1268 | 0.1268 | 0.0 | 4.01 Comm | 0.17472 | 0.17472 | 0.17472 | 0.0 | 5.53 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.04 Other | | 0.2749 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 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 : 752562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752562 -22.996584 -22.996584 -82.939429 -9.8109121 5.9194196 -244.9268 -22.996584 0 752600 -22.998824 -22.998824 -9.287175 14.114627 -12.227014 -29.749138 -22.998824 0 752700 -22.998926 -22.998926 -0.2258287 -0.12908079 -0.082404748 -0.46600057 -22.998926 0 752800 -22.998927 -22.998927 -0.10435433 -0.037908659 0.026310349 -0.30146469 -22.998927 0 752900 -22.998927 -22.998927 -0.0034700408 -0.0084364081 -0.0016930247 -0.00028068963 -22.998927 0 753000 -22.998927 -22.998927 -0.0055890271 0.010745564 -0.030534596 0.0030219505 -22.998927 0 753100 -22.998927 -22.998927 0.0019155938 0.001856343 0.001104499 0.0027859392 -22.998927 0 753200 -22.998927 -22.998927 0.00046660844 0.0027650578 -0.0010300238 -0.0003352087 -22.998927 0 753268 -22.998927 -22.998927 -5.9322245e-07 -5.0370387e-05 3.5757463e-05 1.2833256e-05 -22.998927 0 Loop time of 2.15157 on 1 procs for 706 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9965838843 -22.998926884 -22.998926884 Force two-norm initial, final = 0.264746 7.55141e-07 Force max component initial, final = 0.253829 1.73395e-07 Final line search alpha, max atom move = 0.5 8.66975e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8116 | 1.8116 | 1.8116 | 0.0 | 84.20 Neigh | 0.075591 | 0.075591 | 0.075591 | 0.0 | 3.51 Comm | 0.050131 | 0.050131 | 0.050131 | 0.0 | 2.33 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.04 Other | | 0.2132 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 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 : 753268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753268 -23.016008 -23.016008 -85.151222 -19.428837 9.9526317 -245.97746 -23.016008 0 753300 -23.018188 -23.018188 -11.092326 -17.937057 -26.111935 10.772013 -23.018188 0 753400 -23.018394 -23.018394 -2.8746166 -3.1446182 -2.7129211 -2.7663103 -23.018394 0 753500 -23.018397 -23.018397 0.31452862 -0.13489738 1.3072342 -0.22875093 -23.018397 0 753600 -23.018399 -23.018399 0.26340279 0.28791171 0.79968371 -0.29738707 -23.018399 0 753700 -23.0184 -23.0184 -0.0035063462 -0.018643744 -0.015973191 0.024097896 -23.0184 0 753800 -23.0184 -23.0184 0.0014627066 -0.0013676018 -0.004840188 0.01059591 -23.0184 0 753900 -23.0184 -23.0184 0.0043931411 0.0038506785 0.0049205698 0.004408175 -23.0184 0 754000 -23.0184 -23.0184 -0.0025244599 -0.0026057799 -0.0019797419 -0.0029878578 -23.0184 0 754100 -23.0184 -23.0184 0.00026267301 0.00033357787 0.0003980586 5.6382572e-05 -23.0184 0 754200 -23.0184 -23.0184 -4.3174921e-07 -4.32995e-07 -1.077883e-06 2.1563036e-07 -23.0184 0 754261 -23.0184 -23.0184 -2.5387689e-07 1.1988555e-07 9.501075e-07 -1.8316237e-06 -23.0184 0 Loop time of 3.32446 on 1 procs for 993 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0160075152 -23.0184002703 -23.0184002703 Force two-norm initial, final = 0.266664 2.14669e-09 Force max component initial, final = 0.254756 1.89717e-09 Final line search alpha, max atom move = 1 1.89717e-09 Iterations, force evaluations = 993 1985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8209 | 2.8209 | 2.8209 | 0.0 | 84.85 Neigh | 0.082847 | 0.082847 | 0.082847 | 0.0 | 2.49 Comm | 0.15217 | 0.15217 | 0.15217 | 0.0 | 4.58 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.0012128 | 0.0012128 | 0.0012128 | 0.0 | 0.04 Other | | 0.2671 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 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 : 754261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754261 -23.034805 -23.034805 -79.748229 -31.372173 19.11708 -226.98959 -23.034805 0 754300 -23.036753 -23.036753 -5.3159027 -16.701056 -8.800242 9.5535893 -23.036753 0 754400 -23.036902 -23.036902 0.35999011 0.31913328 0.4021264 0.35871065 -23.036902 0 754500 -23.036903 -23.036903 0.045700297 0.14408383 -0.058150894 0.051167956 -23.036903 0 754600 -23.036903 -23.036903 -0.057742095 -0.05740397 -0.024663619 -0.091158697 -23.036903 0 754700 -23.036903 -23.036903 0.0081025134 -0.0034976171 -0.0042391755 0.032044333 -23.036903 0 754800 -23.036903 -23.036903 -0.01324648 -0.0088282556 -0.0093225647 -0.021588619 -23.036903 0 754900 -23.036903 -23.036903 0.010005167 0.016658644 0.019706301 -0.0063494438 -23.036903 0 755000 -23.036903 -23.036903 0.00040372663 -0.0021220481 0.0029554235 0.00037780444 -23.036903 0 755049 -23.036903 -23.036903 -5.1023235e-05 -0.00088914229 0.0010434053 -0.00030733269 -23.036903 0 Loop time of 2.65204 on 1 procs for 788 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 = -23.0348046021 -23.0369028098 -23.0369028098 Force two-norm initial, final = 0.248469 1.55036e-06 Force max component initial, final = 0.234944 1.07932e-06 Final line search alpha, max atom move = 1 1.07932e-06 Iterations, force evaluations = 788 1573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1432 | 2.1432 | 2.1432 | 0.0 | 80.81 Neigh | 0.13757 | 0.13757 | 0.13757 | 0.0 | 5.19 Comm | 0.090535 | 0.090535 | 0.090535 | 0.0 | 3.41 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.01 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.04 Other | | 0.2795 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 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 : 755049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755049 -23.050898 -23.050898 -68.755852 -44.898332 28.767052 -190.13628 -23.050898 0 755100 -23.052284 -23.052284 0.51253076 -1.5004423 6.6990248 -3.6609903 -23.052284 0 755200 -23.052337 -23.052337 -0.28503177 -0.22506782 -0.32711485 -0.30291264 -23.052337 0 755300 -23.052337 -23.052337 0.0092532176 -0.065027627 0.19236195 -0.099574668 -23.052337 0 755400 -23.052337 -23.052337 -4.2028134e-05 -0.00022381385 -0.0013380816 0.001435811 -23.052337 0 755500 -23.052337 -23.052337 -0.00081003785 0.00052138763 -0.0027075063 -0.00024399485 -23.052337 0 755600 -23.052337 -23.052337 -4.4253595e-05 -6.3983026e-05 8.4023631e-06 -7.7180121e-05 -23.052337 0 755700 -23.052337 -23.052337 1.7102459e-06 1.5322127e-06 2.1362717e-06 1.4622533e-06 -23.052337 0 755800 -23.052337 -23.052337 1.3681129e-07 1.0878048e-06 4.7351424e-07 -1.1508852e-06 -23.052337 0 755810 -23.052337 -23.052337 -6.6687432e-07 -8.5805517e-07 -8.5074539e-07 -2.9182241e-07 -23.052337 0 Loop time of 2.58854 on 1 procs for 761 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 = -23.0508977954 -23.0523372776 -23.0523372776 Force two-norm initial, final = 0.212919 1.3153e-09 Force max component initial, final = 0.196689 8.87241e-10 Final line search alpha, max atom move = 1 8.87241e-10 Iterations, force evaluations = 761 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1862 | 2.1862 | 2.1862 | 0.0 | 84.46 Neigh | 0.082288 | 0.082288 | 0.082288 | 0.0 | 3.18 Comm | 0.11097 | 0.11097 | 0.11097 | 0.0 | 4.29 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.04 Other | | 0.2079 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 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 : 755810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755810 -23.061953 -23.061953 -48.395449 -59.252838 42.002576 -127.93609 -23.061953 0 755900 -23.062593 -23.062593 0.02773836 -0.46656057 -0.12562053 0.67539618 -23.062593 0 756000 -23.062597 -23.062597 -0.59190732 -0.21608522 -0.56619034 -0.99344639 -23.062597 0 756100 -23.062597 -23.062597 0.0048113659 -0.31044728 0.081712924 0.24316845 -23.062597 0 756200 -23.062597 -23.062597 0.00053196305 0.00058064265 0.00048407958 0.00053116692 -23.062597 0 756300 -23.062597 -23.062597 9.0399391e-06 2.06005e-05 -2.7996331e-05 3.4515648e-05 -23.062597 0 756400 -23.062597 -23.062597 -2.0140693e-08 7.8292979e-09 -2.334837e-08 -4.4903006e-08 -23.062597 0 756474 -23.062597 -23.062597 1.6603718e-09 1.4278561e-09 1.6289814e-09 1.9242778e-09 -23.062597 0 Loop time of 2.30816 on 1 procs for 664 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 = -23.0619533821 -23.062597338 -23.062597338 Force two-norm initial, final = 0.157471 3.03743e-12 Force max component initial, final = 0.132286 1.98987e-12 Final line search alpha, max atom move = 1 1.98987e-12 Iterations, force evaluations = 664 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9523 | 1.9523 | 1.9523 | 0.0 | 84.58 Neigh | 0.06617 | 0.06617 | 0.06617 | 0.0 | 2.87 Comm | 0.10137 | 0.10137 | 0.10137 | 0.0 | 4.39 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.04 Other | | 0.1873 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 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 : 756474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756474 -23.066448 -23.066448 -18.311288 -61.144345 55.180279 -48.969798 -23.066448 0 756500 -23.066548 -23.066548 -0.82462552 -0.71998067 -0.7931683 -0.96072759 -23.066548 0 756600 -23.066555 -23.066555 -0.015837092 -0.0089347999 -0.052693261 0.014116784 -23.066555 0 756700 -23.066555 -23.066555 -0.0026169184 -0.00033665417 -0.0037544503 -0.0037596507 -23.066555 0 756800 -23.066555 -23.066555 1.1106964e-06 3.4128639e-06 5.0970365e-06 -5.1778113e-06 -23.066555 0 756900 -23.066555 -23.066555 3.4782601e-06 4.7695916e-06 3.5268455e-06 2.1383433e-06 -23.066555 0 757000 -23.066555 -23.066555 1.4904142e-09 -1.2669957e-08 2.9782967e-08 -1.2641767e-08 -23.066555 0 757100 -23.066555 -23.066555 -9.3256207e-10 4.7366731e-09 -3.2036072e-09 -4.3307522e-09 -23.066555 0 757130 -23.066555 -23.066555 5.8050029e-10 4.207687e-10 7.1934717e-10 6.0138501e-10 -23.066555 0 Loop time of 2.17957 on 1 procs for 656 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 = -23.0664476396 -23.0665551027 -23.0665551027 Force two-norm initial, final = 0.100335 1.27472e-12 Force max component initial, final = 0.0632051 7.43315e-13 Final line search alpha, max atom move = 1 7.43315e-13 Iterations, force evaluations = 656 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7985 | 1.7985 | 1.7985 | 0.0 | 82.51 Neigh | 0.030604 | 0.030604 | 0.030604 | 0.0 | 1.40 Comm | 0.11875 | 0.11875 | 0.11875 | 0.0 | 5.45 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.04 Other | | 0.2307 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 757130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757130 -23.064708 -23.064708 8.704762 -60.815381 63.338872 23.590795 -23.064708 0 757200 -23.064745 -23.064745 0.14582501 0.02517208 0.30233474 0.10996822 -23.064745 0 757300 -23.064745 -23.064745 0.013505863 -0.0049666763 0.039332602 0.006151663 -23.064745 0 757400 -23.064745 -23.064745 -0.0050058846 -0.0082996969 -0.00068586813 -0.0060320888 -23.064745 0 757486 -23.064745 -23.064745 -2.7575182e-09 -2.8849589e-08 5.7576129e-08 -3.6999095e-08 -23.064745 0 Loop time of 1.15556 on 1 procs for 356 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0647080063 -23.064745444 -23.064745444 Force two-norm initial, final = 0.0942948 1.60748e-08 Force max component initial, final = 0.0654667 4.06844e-09 Final line search alpha, max atom move = 0.5 2.03422e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0116 | 1.0116 | 1.0116 | 0.0 | 87.54 Neigh | 0.0050671 | 0.0050671 | 0.0050671 | 0.0 | 0.44 Comm | 0.045558 | 0.045558 | 0.045558 | 0.0 | 3.94 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.04 Other | | 0.09284 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757486 -23.058738 -23.058738 28.762143 -55.002344 65.134307 76.154467 -23.058738 0 757500 -23.058918 -23.058918 -0.4751083 8.1239866 -4.8474023 -4.7019092 -23.058918 0 757600 -23.058959 -23.058959 -0.28632283 -0.12989831 -0.40774279 -0.32132738 -23.058959 0 757700 -23.058959 -23.058959 -0.028650125 -0.011742709 -0.079324422 0.0051167553 -23.058959 0 757800 -23.058959 -23.058959 -0.017845137 -0.029894708 -0.00073900378 -0.0229017 -23.058959 0 757900 -23.058959 -23.058959 0.0014737049 -0.0013418101 0.0040138481 0.0017490766 -23.058959 0 758000 -23.058959 -23.058959 3.3476402e-05 -0.00013486785 0.0002348061 4.9095817e-07 -23.058959 0 758100 -23.058959 -23.058959 2.6227753e-06 -2.621069e-06 6.3987311e-06 4.0906639e-06 -23.058959 0 758200 -23.058959 -23.058959 6.2349495e-06 6.387052e-06 1.9318302e-05 -7.0005052e-06 -23.058959 0 758300 -23.058959 -23.058959 2.5143292e-08 -4.5833184e-08 -8.7984131e-08 2.0924719e-07 -23.058959 0 758400 -23.058959 -23.058959 -1.4704886e-08 -3.8765092e-08 -5.9412073e-09 5.9164117e-10 -23.058959 0 758452 -23.058959 -23.058959 4.2035989e-09 4.6184918e-09 -4.0427164e-10 8.3965764e-09 -23.058959 0 Loop time of 3.24455 on 1 procs for 966 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 = -23.0587377104 -23.0589587161 -23.0589587161 Force two-norm initial, final = 0.120762 9.96482e-12 Force max component initial, final = 0.0787166 8.67867e-12 Final line search alpha, max atom move = 1 8.67867e-12 Iterations, force evaluations = 966 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7239 | 2.7239 | 2.7239 | 0.0 | 83.95 Neigh | 0.025362 | 0.025362 | 0.025362 | 0.0 | 0.78 Comm | 0.12617 | 0.12617 | 0.12617 | 0.0 | 3.89 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.01 Modify | 0.0012777 | 0.0012777 | 0.0012777 | 0.0 | 0.04 Other | | 0.3676 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758452 -23.050893 -23.050893 40.91956 -44.662506 62.082589 105.3386 -23.050893 0 758500 -23.051259 -23.051259 -4.2675225 -1.4463009 -8.7657353 -2.5905313 -23.051259 0 758600 -23.051278 -23.051278 -0.033018891 0.049727626 -0.058498126 -0.090286174 -23.051278 0 758700 -23.051278 -23.051278 0.019882846 0.032014247 -0.064798532 0.092432822 -23.051278 0 758800 -23.051278 -23.051278 -0.0065831616 -0.016244739 -0.0080615266 0.0045567812 -23.051278 0 758900 -23.051278 -23.051278 0.0054219598 0.0054064626 0.0054604079 0.0053990089 -23.051278 0 759000 -23.051278 -23.051278 0.0026446148 0.00032363968 0.0017453465 0.0058648581 -23.051278 0 759100 -23.051278 -23.051278 2.1906556e-05 -9.9752515e-07 -1.8843987e-05 8.556118e-05 -23.051278 0 759158 -23.051278 -23.051278 2.0819805e-07 2.2780852e-06 -7.0041032e-07 -9.5308073e-07 -23.051278 0 Loop time of 2.4564 on 1 procs for 706 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0508932177 -23.0512776489 -23.0512776489 Force two-norm initial, final = 0.13872 2.39885e-07 Force max component initial, final = 0.1089 5.40447e-08 Final line search alpha, max atom move = 0.5 2.70224e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0859 | 2.0859 | 2.0859 | 0.0 | 84.92 Neigh | 0.081567 | 0.081567 | 0.081567 | 0.0 | 3.32 Comm | 0.090001 | 0.090001 | 0.090001 | 0.0 | 3.66 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.04 Other | | 0.1978 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 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 : 759158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759158 -23.042938 -23.042938 42.831107 -37.068462 53.683111 111.87867 -23.042938 0 759200 -23.043336 -23.043336 -3.8613682 -2.0641912 -4.4946641 -5.0252494 -23.043336 0 759300 -23.043351 -23.043351 -0.032245424 0.16663119 -0.016207975 -0.24715949 -23.043351 0 759400 -23.043352 -23.043352 0.0002220737 -0.003057406 0.012473294 -0.0087496673 -23.043352 0 759500 -23.043352 -23.043352 0.00056559727 -0.0019434498 0.0041545432 -0.0005143017 -23.043352 0 759523 -23.043352 -23.043352 -1.0581773e-06 -9.879932e-05 -3.2103343e-05 0.00012772813 -23.043352 0 Loop time of 1.26724 on 1 procs for 365 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0429377149 -23.0433515071 -23.0433515071 Force two-norm initial, final = 0.138402 5.67877e-07 Force max component initial, final = 0.115687 1.39219e-07 Final line search alpha, max atom move = 0.5 6.96097e-08 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0355 | 1.0355 | 1.0355 | 0.0 | 81.71 Neigh | 0.018657 | 0.018657 | 0.018657 | 0.0 | 1.47 Comm | 0.065648 | 0.065648 | 0.065648 | 0.0 | 5.18 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.04 Other | | 0.1469 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59861 ave 59861 max 59861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59861 Ave neighs/atom = 516.043 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 : 759523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759523 -23.035931 -23.035931 36.386404 -29.466891 41.964555 96.661547 -23.035931 0 759600 -23.03625 -23.03625 0.54355639 -0.18470011 2.0740449 -0.25867567 -23.03625 0 759700 -23.036254 -23.036254 0.017773495 -0.079118739 -0.16182079 0.29426001 -23.036254 0 759800 -23.036255 -23.036255 0.40425525 0.52473939 0.34415672 0.34386964 -23.036255 0 759900 -23.036255 -23.036255 -0.0036950105 -0.0035638131 -0.0035377535 -0.0039834648 -23.036255 0 760000 -23.036255 -23.036255 -0.00065599415 -0.001019963 -0.00065466659 -0.00029335289 -23.036255 0 760100 -23.036255 -23.036255 -1.6321139e-06 9.8882438e-07 -2.9663051e-05 2.3777885e-05 -23.036255 0 760200 -23.036255 -23.036255 1.4551838e-07 1.3532446e-07 1.2544623e-07 1.7578445e-07 -23.036255 0 760229 -23.036255 -23.036255 -7.3314166e-10 -4.9868167e-10 7.8739698e-10 -2.4881403e-09 -23.036255 0 Loop time of 2.42756 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0359313433 -23.036254566 -23.036254566 Force two-norm initial, final = 0.117376 6.26817e-11 Force max component initial, final = 0.0999758 1.68949e-11 Final line search alpha, max atom move = 0.5 8.44747e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0159 | 2.0159 | 2.0159 | 0.0 | 83.04 Neigh | 0.011154 | 0.011154 | 0.011154 | 0.0 | 0.46 Comm | 0.094515 | 0.094515 | 0.094515 | 0.0 | 3.89 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.04 Other | | 0.3048 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59845 ave 59845 max 59845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59845 Ave neighs/atom = 515.905 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 : 760229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760229 -23.030404 -23.030404 28.906956 -21.172029 31.040086 76.852812 -23.030404 0 760300 -23.030606 -23.030606 0.059286571 -0.56277067 2.2813285 -1.5406981 -23.030606 0 760400 -23.030609 -23.030609 0.052106155 -0.17839412 0.52542854 -0.19071596 -23.030609 0 760500 -23.030609 -23.030609 -0.090227074 -0.2410395 -0.027819596 -0.0018221264 -23.030609 0 760600 -23.030609 -23.030609 0.0078593801 0.014188521 0.0013474873 0.0080421321 -23.030609 0 760700 -23.030609 -23.030609 0.0012126081 0.00021616787 0.0011284456 0.0022932109 -23.030609 0 760719 -23.030609 -23.030609 1.8066158e-05 -6.6222949e-05 8.282e-05 3.7601422e-05 -23.030609 0 Loop time of 1.63359 on 1 procs for 490 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0304040703 -23.0306086728 -23.0306086728 Force two-norm initial, final = 0.0918549 2.25513e-07 Force max component initial, final = 0.0795044 8.56889e-08 Final line search alpha, max atom move = 0.5 4.28445e-08 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3818 | 1.3818 | 1.3818 | 0.0 | 84.59 Neigh | 0.026155 | 0.026155 | 0.026155 | 0.0 | 1.60 Comm | 0.068736 | 0.068736 | 0.068736 | 0.0 | 4.21 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.04 Other | | 0.1561 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59813 ave 59813 max 59813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59813 Ave neighs/atom = 515.629 Neighbor list builds = 21 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760719 -23.026689 -23.026689 20.445331 -12.788189 20.960973 53.163209 -23.026689 0 760800 -23.026783 -23.026783 -0.43610531 0.15272376 -2.5677245 1.1066848 -23.026783 0 760900 -23.026785 -23.026785 -0.093637719 0.51742464 -0.030088708 -0.76824909 -23.026785 0 761000 -23.026785 -23.026785 0.0097288119 0.005371892 -0.020092464 0.043907008 -23.026785 0 761100 -23.026785 -23.026785 -0.0011406725 -0.0012165582 -0.0011331873 -0.0010722722 -23.026785 0 761200 -23.026785 -23.026785 -3.0868974e-06 -4.6398554e-06 9.893117e-06 -1.4513954e-05 -23.026785 0 761300 -23.026785 -23.026785 6.0629893e-10 2.7614406e-09 -4.5575674e-09 3.6150236e-09 -23.026785 0 761389 -23.026785 -23.026785 -4.9043736e-10 -1.313154e-09 -9.9259894e-10 8.3444082e-10 -23.026785 0 Loop time of 2.20553 on 1 procs for 670 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 = -23.0266893339 -23.0267852701 -23.0267852701 Force two-norm initial, final = 0.0628345 2.01025e-12 Force max component initial, final = 0.0550069 1.35891e-12 Final line search alpha, max atom move = 1 1.35891e-12 Iterations, force evaluations = 670 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8517 | 1.8517 | 1.8517 | 0.0 | 83.96 Neigh | 0.012887 | 0.012887 | 0.012887 | 0.0 | 0.58 Comm | 0.055714 | 0.055714 | 0.055714 | 0.0 | 2.53 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.04 Other | | 0.2842 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 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 : 761389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761389 -23.024934 -23.024934 9.0038864 -6.9684333 9.2406403 24.739452 -23.024934 0 761400 -23.024952 -23.024952 1.9685363 0.69896132 3.0948519 2.1117955 -23.024952 0 761500 -23.024956 -23.024956 0.027954251 0.050371976 0.19216532 -0.15867455 -23.024956 0 761600 -23.024956 -23.024956 0.032922195 -0.024509527 0.065424338 0.057851774 -23.024956 0 761700 -23.024956 -23.024956 0.0020507886 0.0016248046 0.0080520865 -0.0035245255 -23.024956 0 761800 -23.024956 -23.024956 0.0021704529 0.0024071248 0.0040406675 6.3566492e-05 -23.024956 0 761900 -23.024956 -23.024956 -0.00043485804 -0.00049981981 -0.00023870373 -0.00056605059 -23.024956 0 762000 -23.024956 -23.024956 -7.7109384e-07 -8.4616602e-06 -1.107474e-06 7.2558527e-06 -23.024956 0 762095 -23.024956 -23.024956 9.3452884e-09 -1.3423772e-09 2.3744664e-08 5.6335784e-09 -23.024956 0 Loop time of 2.32677 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0249341 -23.0249559793 -23.0249559793 Force two-norm initial, final = 0.0293603 6.49028e-10 Force max component initial, final = 0.0256005 1.92213e-10 Final line search alpha, max atom move = 0.5 9.61065e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0929 | 2.0929 | 2.0929 | 0.0 | 89.95 Neigh | 0.0074258 | 0.0074258 | 0.0074258 | 0.0 | 0.32 Comm | 0.041319 | 0.041319 | 0.041319 | 0.0 | 1.78 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.04 Other | | 0.184 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 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 : 762095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762095 -23.025177 -23.025177 -1.3193955 -0.045140726 -1.10517 -2.8078757 -23.025177 0 762100 -23.025177 -23.025177 0.084138765 0.18217963 0.50085027 -0.4306136 -23.025177 0 762200 -23.025177 -23.025177 0.11684099 0.17335645 0.05820378 0.11896275 -23.025177 0 762300 -23.025177 -23.025177 0.013654927 -2.885544e-05 0.010309438 0.030684198 -23.025177 0 762400 -23.025177 -23.025177 0.0056348085 -0.0035856878 0.00098427725 0.019505836 -23.025177 0 762500 -23.025177 -23.025177 0.0010995138 0.0031986573 5.5329464e-06 9.4351052e-05 -23.025177 0 762600 -23.025177 -23.025177 0.00057822208 -0.00078889685 0.0013084595 0.0012151035 -23.025177 0 762700 -23.025177 -23.025177 -0.00054467312 -0.00044358278 -0.00061435637 -0.00057608021 -23.025177 0 762730 -23.025177 -23.025177 -1.4573398e-05 -3.0705283e-05 2.5473207e-05 -3.8488118e-05 -23.025177 0 Loop time of 2.06031 on 1 procs for 635 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 = -23.0251769889 -23.0251772262 -23.0251772262 Force two-norm initial, final = 0.00321868 6.42886e-08 Force max component initial, final = 0.00290576 3.98298e-08 Final line search alpha, max atom move = 1 3.98298e-08 Iterations, force evaluations = 635 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7492 | 1.7492 | 1.7492 | 0.0 | 84.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11224 | 0.11224 | 0.11224 | 0.0 | 5.45 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.04 Other | | 0.1978 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762730 -23.027409 -23.027409 -11.54519 6.7582092 -11.23845 -30.155329 -23.027409 0 762800 -23.027441 -23.027441 -0.50293622 -1.6493031 -0.51722953 0.65772399 -23.027441 0 762900 -23.027441 -23.027441 -0.099833451 -0.12645917 0.07215936 -0.24520055 -23.027441 0 763000 -23.027441 -23.027441 -0.0058070481 -0.0088583981 -0.0193161 0.010753353 -23.027441 0 763100 -23.027441 -23.027441 0.00050651008 0.0058462136 -0.0045555892 0.00022890584 -23.027441 0 763200 -23.027441 -23.027441 0.002169809 0.0025341869 0.0017634608 0.0022117792 -23.027441 0 763300 -23.027441 -23.027441 -1.1565812e-05 -3.4831951e-05 1.1624043e-05 -1.1489529e-05 -23.027441 0 763400 -23.027441 -23.027441 -3.9274438e-06 -7.2487458e-06 7.0162417e-06 -1.1549827e-05 -23.027441 0 763500 -23.027441 -23.027441 2.2415822e-06 9.9563068e-08 5.4135002e-06 1.2116834e-06 -23.027441 0 763600 -23.027441 -23.027441 -1.2411482e-06 -2.3879167e-06 -6.1180197e-07 -7.2372597e-07 -23.027441 0 763700 -23.027441 -23.027441 2.7589247e-07 3.0094546e-07 3.5761451e-07 1.6911744e-07 -23.027441 0 763800 -23.027441 -23.027441 4.9291056e-07 3.5422728e-07 -9.0667827e-08 1.2151722e-06 -23.027441 0 763852 -23.027441 -23.027441 -3.7643368e-10 -8.1173155e-10 7.8939468e-10 -1.1069642e-09 -23.027441 0 Loop time of 3.64621 on 1 procs for 1122 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0274094746 -23.0274410394 -23.0274410394 Force two-norm initial, final = 0.0352713 1.13262e-11 Force max component initial, final = 0.0312063 2.59206e-12 Final line search alpha, max atom move = 0.5 1.29603e-12 Iterations, force evaluations = 1122 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0755 | 3.0755 | 3.0755 | 0.0 | 84.35 Neigh | 0.0098584 | 0.0098584 | 0.0098584 | 0.0 | 0.27 Comm | 0.081512 | 0.081512 | 0.081512 | 0.0 | 2.24 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.01 Modify | 0.0073817 | 0.0073817 | 0.0073817 | 0.0 | 0.20 Other | | 0.4717 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 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 : 763852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763852 -23.031567 -23.031567 -20.558452 14.505476 -21.112813 -55.06802 -23.031567 0 763900 -23.031671 -23.031671 -4.2360654 -7.3518329 2.0903135 -7.4466768 -23.031671 0 764000 -23.031676 -23.031676 0.043631738 0.11035323 -0.064644611 0.085186597 -23.031676 0 764100 -23.031676 -23.031676 -0.020727389 0.011711038 -0.0013401228 -0.072553083 -23.031676 0 764200 -23.031676 -23.031676 0.0094117769 0.0015982062 0.013631769 0.013005356 -23.031676 0 764300 -23.031676 -23.031676 -0.0031949864 -0.0083986546 -0.0026352662 0.0014489615 -23.031676 0 764400 -23.031676 -23.031676 0.0018328037 0.0012723326 0.0021277924 0.0020982863 -23.031676 0 764500 -23.031676 -23.031676 -0.0010700252 0.0001049271 0.00020562794 -0.0035206305 -23.031676 0 764600 -23.031676 -23.031676 -0.00078427496 0.00084756335 0.00053974073 -0.003740129 -23.031676 0 764700 -23.031676 -23.031676 0.00060669242 0.00063477372 0.00069306617 0.00049223738 -23.031676 0 764800 -23.031676 -23.031676 -2.2700931e-05 -5.9586585e-05 -6.222706e-05 5.3710851e-05 -23.031676 0 764847 -23.031676 -23.031676 -5.577012e-05 -8.387139e-05 -6.8704096e-05 -1.4734874e-05 -23.031676 0 Loop time of 3.46051 on 1 procs for 995 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0315665444 -23.0316757487 -23.0316757487 Force two-norm initial, final = 0.0651552 1.47888e-07 Force max component initial, final = 0.0569833 8.67735e-08 Final line search alpha, max atom move = 1 8.67735e-08 Iterations, force evaluations = 995 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9542 | 2.9542 | 2.9542 | 0.0 | 85.37 Neigh | 0.04744 | 0.04744 | 0.04744 | 0.0 | 1.37 Comm | 0.10361 | 0.10361 | 0.10361 | 0.0 | 2.99 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.01 Modify | 0.001339 | 0.001339 | 0.001339 | 0.0 | 0.04 Other | | 0.3536 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 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 : 764847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764847 -23.037474 -23.037474 -28.165314 21.843285 -30.549747 -75.789481 -23.037474 0 764900 -23.037686 -23.037686 -1.2888695 -0.43870597 -1.5888421 -1.8390605 -23.037686 0 765000 -23.037689 -23.037689 0.02022056 -0.041984524 0.012913226 0.089732978 -23.037689 0 765100 -23.037689 -23.037689 -0.0041670577 -0.0073163219 0.00055876517 -0.0057436164 -23.037689 0 765200 -23.037689 -23.037689 -2.3376586e-06 -0.00053939555 0.00061387913 -8.1496555e-05 -23.037689 0 765300 -23.037689 -23.037689 -0.00013069074 3.5565751e-05 -0.00024611896 -0.000181519 -23.037689 0 765400 -23.037689 -23.037689 -7.1850446e-06 -1.1697078e-05 6.7156154e-06 -1.6573671e-05 -23.037689 0 765500 -23.037689 -23.037689 -6.4116887e-08 -1.1262573e-07 2.7735894e-08 -1.0746083e-07 -23.037689 0 765600 -23.037689 -23.037689 2.5342395e-07 2.703736e-07 3.0042241e-07 1.8947584e-07 -23.037689 0 765624 -23.037689 -23.037689 -1.3468066e-10 1.9376594e-08 1.0701682e-08 -3.0482317e-08 -23.037689 0 Loop time of 2.52346 on 1 procs for 777 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 = -23.0374738187 -23.0376894011 -23.0376894011 Force two-norm initial, final = 0.090774 4.05232e-11 Force max component initial, final = 0.0784154 3.15395e-11 Final line search alpha, max atom move = 1 3.15395e-11 Iterations, force evaluations = 777 1551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1496 | 2.1496 | 2.1496 | 0.0 | 85.18 Neigh | 0.027066 | 0.027066 | 0.027066 | 0.0 | 1.07 Comm | 0.070968 | 0.070968 | 0.070968 | 0.0 | 2.81 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.04 Other | | 0.2747 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 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 : 765624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765624 -23.044746 -23.044746 -34.550154 28.304569 -39.948023 -92.007008 -23.044746 0 765700 -23.045062 -23.045062 7.8267168 9.5977782 7.8844242 5.9979479 -23.045062 0 765800 -23.045069 -23.045069 -0.00089944856 0.0095325141 0.00050877603 -0.012739636 -23.045069 0 765900 -23.045069 -23.045069 3.0001456e-05 6.8465886e-05 -2.5758603e-05 4.7297086e-05 -23.045069 0 766000 -23.045069 -23.045069 1.1471017e-06 -9.5233592e-07 -1.0063132e-06 5.3999541e-06 -23.045069 0 766100 -23.045069 -23.045069 1.7726528e-06 5.6946711e-07 1.2506001e-06 3.4978913e-06 -23.045069 0 766200 -23.045069 -23.045069 1.9171895e-07 1.0603703e-06 -4.0462224e-07 -8.0591198e-08 -23.045069 0 766300 -23.045069 -23.045069 2.960829e-08 2.1427821e-08 1.8418367e-08 4.8978681e-08 -23.045069 0 766400 -23.045069 -23.045069 -8.8614188e-10 3.5286701e-08 -6.8223227e-09 -3.1122804e-08 -23.045069 0 766500 -23.045069 -23.045069 3.2166535e-10 4.9176428e-10 2.1873945e-10 2.5449231e-10 -23.045069 0 766501 -23.045069 -23.045069 -2.2900422e-11 -1.1429507e-10 -1.1337398e-12 4.6727544e-11 -23.045069 0 Loop time of 2.95161 on 1 procs for 877 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 = -23.0447456417 -23.0450693755 -23.0450693755 Force two-norm initial, final = 0.111745 2.31666e-13 Force max component initial, final = 0.0951781 1.18196e-13 Final line search alpha, max atom move = 1 1.18196e-13 Iterations, force evaluations = 877 1751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3665 | 2.3665 | 2.3665 | 0.0 | 80.18 Neigh | 0.10896 | 0.10896 | 0.10896 | 0.0 | 3.69 Comm | 0.094103 | 0.094103 | 0.094103 | 0.0 | 3.19 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.01 Modify | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 0.04 Other | | 0.3805 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 766501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766501 -23.052725 -23.052725 -38.646413 35.398164 -48.807171 -102.53023 -23.052725 0 766600 -23.053114 -23.053114 0.76910906 -1.1559702 2.5176205 0.94567682 -23.053114 0 766700 -23.053115 -23.053115 0.48672332 0.34431299 0.52671558 0.58914139 -23.053115 0 766800 -23.053115 -23.053115 0.14027698 0.17201157 0.043540696 0.20527869 -23.053115 0 766900 -23.053115 -23.053115 0.013577322 0.015266356 0.0049963218 0.020469288 -23.053115 0 767000 -23.053115 -23.053115 0.000104217 -0.00013242996 0.00015772113 0.00028735985 -23.053115 0 767096 -23.053115 -23.053115 7.6911574e-07 -6.6890079e-07 1.1859876e-06 1.7902604e-06 -23.053115 0 Loop time of 2.00716 on 1 procs for 595 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 = -23.0527253518 -23.0531154992 -23.0531154992 Force two-norm initial, final = 0.127088 2.42703e-09 Force max component initial, final = 0.106041 1.85167e-09 Final line search alpha, max atom move = 1 1.85167e-09 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.682 | 1.682 | 1.682 | 0.0 | 83.80 Neigh | 0.06601 | 0.06601 | 0.06601 | 0.0 | 3.29 Comm | 0.063714 | 0.063714 | 0.063714 | 0.0 | 3.17 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.014947 | 0.014947 | 0.014947 | 0.0 | 0.74 Other | | 0.1803 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 767096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767096 -23.060305 -23.060305 -34.77496 44.18307 -56.287689 -92.22026 -23.060305 0 767100 -23.060462 -23.060462 -18.538644 66.520698 -4.9723611 -117.16427 -23.060462 0 767200 -23.06064 -23.06064 -0.96461509 -0.95330445 -0.22344403 -1.7170968 -23.06064 0 767300 -23.060642 -23.060642 -0.78171052 -0.98252305 -1.1308266 -0.23178193 -23.060642 0 767400 -23.060643 -23.060643 -0.39758553 -0.69830956 -0.61854881 0.12410176 -23.060643 0 767500 -23.060644 -23.060644 0.10748289 -0.091989231 0.36151968 0.052918239 -23.060644 0 767600 -23.060644 -23.060644 0.00084825435 -0.0063472669 0.027108236 -0.018216206 -23.060644 0 767700 -23.060644 -23.060644 4.7415051e-05 0.001762918 -0.0018256032 0.00020493039 -23.060644 0 767800 -23.060644 -23.060644 7.3283451e-05 -0.0004188671 0.00020468092 0.00043403653 -23.060644 0 767807 -23.060644 -23.060644 1.196001e-07 4.7604595e-06 -1.3834713e-06 -3.018188e-06 -23.060644 0 Loop time of 2.28624 on 1 procs for 711 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0603048375 -23.0606442192 -23.0606442192 Force two-norm initial, final = 0.124331 5.82295e-08 Force max component initial, final = 0.095356 1.14225e-08 Final line search alpha, max atom move = 0.5 5.71126e-09 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8365 | 1.8365 | 1.8365 | 0.0 | 80.33 Neigh | 0.024639 | 0.024639 | 0.024639 | 0.0 | 1.08 Comm | 0.12559 | 0.12559 | 0.12559 | 0.0 | 5.49 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.04 Other | | 0.2984 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 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 : 767807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767807 -23.065729 -23.065729 -24.403061 52.731608 -61.109719 -64.831072 -23.065729 0 767900 -23.065905 -23.065905 -0.063725177 0.02469871 0.41375973 -0.62963397 -23.065905 0 768000 -23.065905 -23.065905 -0.017945731 -0.040371449 -0.016067298 0.0026015532 -23.065905 0 768100 -23.065905 -23.065905 6.1438263e-05 -0.00040269846 0.001821655 -0.0012346417 -23.065905 0 768121 -23.065905 -23.065905 -8.6621577e-06 -0.0013733994 -0.00053503219 0.0018824451 -23.065905 0 Loop time of 1.07325 on 1 procs for 314 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 = -23.0657286562 -23.0659053676 -23.0659053676 Force two-norm initial, final = 0.109092 4.59737e-06 Force max component initial, final = 0.0670217 1.94614e-06 Final line search alpha, max atom move = 1 1.94614e-06 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90175 | 0.90175 | 0.90175 | 0.0 | 84.02 Neigh | 0.016041 | 0.016041 | 0.016041 | 0.0 | 1.49 Comm | 0.065932 | 0.065932 | 0.065932 | 0.0 | 6.14 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.01 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.04 Other | | 0.08902 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 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 : 768121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768121 -23.066805 -23.066805 -4.1946838 60.590726 -61.555148 -11.61963 -23.066805 0 768200 -23.066827 -23.066827 0.078871483 0.16215771 -0.14507818 0.21953493 -23.066827 0 768300 -23.066827 -23.066827 0.018857401 0.0039182943 0.054654248 -0.0020003398 -23.066827 0 768400 -23.066827 -23.066827 -0.016215505 -0.018694055 -0.014185387 -0.015767072 -23.066827 0 768500 -23.066827 -23.066827 0.016228289 0.028829784 0.02840095 -0.0085458657 -23.066827 0 768600 -23.066827 -23.066827 0.00055969798 0.0015314677 0.0013246419 -0.0011770157 -23.066827 0 768700 -23.066827 -23.066827 0.00012665312 0.00033067581 0.00028638774 -0.0002371042 -23.066827 0 768800 -23.066827 -23.066827 7.3521857e-05 0.00024966893 0.00022156547 -0.00025066882 -23.066827 0 768842 -23.066827 -23.066827 -1.7729706e-07 -3.1774848e-06 -2.7921418e-06 5.4377354e-06 -23.066827 0 Loop time of 2.38806 on 1 procs for 721 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0668052021 -23.0668272516 -23.0668272516 Force two-norm initial, final = 0.0901634 2.88347e-08 Force max component initial, final = 0.0636261 6.18884e-09 Final line search alpha, max atom move = 0.5 3.09442e-09 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0635 | 2.0635 | 2.0635 | 0.0 | 86.41 Neigh | 0.0018699 | 0.0018699 | 0.0018699 | 0.0 | 0.08 Comm | 0.071682 | 0.071682 | 0.071682 | 0.0 | 3.00 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.01 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.04 Other | | 0.2497 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 768842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768842 -23.061591 -23.061591 24.783214 64.482806 -56.57455 66.441386 -23.061591 0 768900 -23.061761 -23.061761 6.9559264 11.190825 4.1505603 5.5263941 -23.061761 0 769000 -23.061764 -23.061764 0.0046943272 0.0031750654 -0.02085363 0.031761547 -23.061764 0 769100 -23.061764 -23.061764 0.012684743 0.040841085 -0.0025252601 -0.00026159489 -23.061764 0 769200 -23.061764 -23.061764 0.0079473268 0.049890905 -0.027698217 0.0016492932 -23.061764 0 769300 -23.061764 -23.061764 -0.00034870031 0.0045219766 -0.0045725443 -0.00099553323 -23.061764 0 769400 -23.061764 -23.061764 -1.8498759e-05 0.0003582203 -0.0002367044 -0.00017701218 -23.061764 0 769470 -23.061764 -23.061764 -5.7256153e-05 -0.00015019874 4.8377807e-05 -6.9947528e-05 -23.061764 0 Loop time of 2.07943 on 1 procs for 628 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 = -23.0615906944 -23.0617643088 -23.0617643088 Force two-norm initial, final = 0.114247 2.79155e-07 Force max component initial, final = 0.0686751 1.55235e-07 Final line search alpha, max atom move = 1 1.55235e-07 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6777 | 1.6777 | 1.6777 | 0.0 | 80.68 Neigh | 0.0077381 | 0.0077381 | 0.0077381 | 0.0 | 0.37 Comm | 0.092617 | 0.092617 | 0.092617 | 0.0 | 4.45 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.04 Other | | 0.3004 | | | 14.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 769470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769470 -23.04961 -23.04961 57.552775 62.414664 -46.411039 156.6547 -23.04961 0 769500 -23.050383 -23.050383 9.5927237 -35.863594 7.5224807 57.119284 -23.050383 0 769600 -23.05045 -23.05045 0.059013014 -0.36001308 0.66390298 -0.12685085 -23.05045 0 769700 -23.05045 -23.05045 -0.0018719018 -0.006660698 -0.0024027301 0.0034477226 -23.05045 0 769800 -23.05045 -23.05045 -7.4601923e-05 -0.0003064325 -0.00015341471 0.00023604144 -23.05045 0 769825 -23.05045 -23.05045 -1.2408125e-07 -2.66747e-06 -5.0106278e-07 2.796289e-06 -23.05045 0 Loop time of 1.20245 on 1 procs for 355 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0496095933 -23.0504501791 -23.0504501791 Force two-norm initial, final = 0.187892 1.3195e-07 Force max component initial, final = 0.161943 3.15832e-08 Final line search alpha, max atom move = 0.5 1.57916e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98193 | 0.98193 | 0.98193 | 0.0 | 81.66 Neigh | 0.08563 | 0.08563 | 0.08563 | 0.0 | 7.12 Comm | 0.02251 | 0.02251 | 0.02251 | 0.0 | 1.87 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.04 Other | | 0.1118 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 37 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 : 769825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769825 -23.032442 -23.032442 86.142738 53.187109 -33.87757 239.11867 -23.032442 0 769900 -23.034221 -23.034221 2.9010903 11.70862 9.9560752 -12.961425 -23.034221 0 770000 -23.034243 -23.034243 -0.041030654 -0.15377024 0.17649072 -0.14581244 -23.034243 0 770100 -23.034243 -23.034243 0.016901278 0.1427539 -0.0046311158 -0.087418952 -23.034243 0 770200 -23.034243 -23.034243 -0.0061236178 0.0056899433 -0.014437183 -0.0096236142 -23.034243 0 770300 -23.034243 -23.034243 -0.00016547936 -0.00048189094 -0.00032006267 0.00030551554 -23.034243 0 770400 -23.034243 -23.034243 -9.4598261e-05 -6.2076934e-05 5.2608959e-05 -0.00027432681 -23.034243 0 770500 -23.034243 -23.034243 0.00016870155 0.00014245076 0.00019308062 0.00017057327 -23.034243 0 770564 -23.034243 -23.034243 -2.9704206e-07 -3.7171246e-07 -3.6260905e-07 -1.5680466e-07 -23.034243 0 Loop time of 2.45 on 1 procs for 739 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.032441713 -23.0342430479 -23.0342430479 Force two-norm initial, final = 0.266981 1.03837e-09 Force max component initial, final = 0.247267 3.8456e-10 Final line search alpha, max atom move = 0.5 1.9228e-10 Iterations, force evaluations = 739 1477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.054 | 2.054 | 2.054 | 0.0 | 83.84 Neigh | 0.095405 | 0.095405 | 0.095405 | 0.0 | 3.89 Comm | 0.077733 | 0.077733 | 0.077733 | 0.0 | 3.17 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.04 Other | | 0.2218 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 51 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 : 770564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770564 -23.012782 -23.012782 103.03329 38.676643 -22.479413 292.90265 -23.012782 0 770600 -23.015213 -23.015213 7.5442237 12.849673 0.59462225 9.1883759 -23.015213 0 770700 -23.015346 -23.015346 -0.2261674 -0.34796344 -0.12160275 -0.20893599 -23.015346 0 770800 -23.015348 -23.015348 -0.33733292 -0.41010147 -0.15778184 -0.44411545 -23.015348 0 770900 -23.015348 -23.015348 -0.0041167723 0.019430957 -0.018804495 -0.012976779 -23.015348 0 771000 -23.015348 -23.015348 0.0013581909 0.0012898957 0.0013499822 0.001434695 -23.015348 0 771063 -23.015348 -23.015348 0.00023343189 0.00014946171 8.9512541e-06 0.00054188271 -23.015348 0 Loop time of 1.6328 on 1 procs for 499 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 = -23.0127824837 -23.0153476265 -23.0153476265 Force two-norm initial, final = 0.320263 6.67478e-07 Force max component initial, final = 0.303024 5.60541e-07 Final line search alpha, max atom move = 1 5.60541e-07 Iterations, force evaluations = 499 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2509 | 1.2509 | 1.2509 | 0.0 | 76.61 Neigh | 0.078399 | 0.078399 | 0.078399 | 0.0 | 4.80 Comm | 0.10646 | 0.10646 | 0.10646 | 0.0 | 6.52 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.04 Other | | 0.1963 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 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 : 771063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771063 -22.99295 -22.99295 108.42319 24.180832 -13.55367 314.6424 -22.99295 0 771100 -22.995668 -22.995668 -3.2581753 -1.6791876 1.8324827 -9.927821 -22.995668 0 771200 -22.995808 -22.995808 1.1370866 -1.1116337 3.9853389 0.53755454 -22.995808 0 771300 -22.99581 -22.99581 -0.27969261 0.61768947 -1.3079982 -0.14876906 -22.99581 0 771400 -22.995811 -22.995811 -0.47730685 -0.11160213 -0.68622926 -0.63408916 -22.995811 0 771500 -22.995812 -22.995812 0.00091966944 -0.010071255 0.009395897 0.003434366 -22.995812 0 771600 -22.995812 -22.995812 5.6261011e-05 -0.00023897984 -0.00034924401 0.00075700688 -22.995812 0 771700 -22.995812 -22.995812 2.8019328e-07 2.36851e-06 -1.6605965e-06 1.3266637e-07 -22.995812 0 771769 -22.995812 -22.995812 -9.220683e-10 -2.4079505e-09 2.60996e-09 -2.9682144e-09 -22.995812 0 Loop time of 2.34538 on 1 procs for 706 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9929496784 -22.9958116624 -22.9958116624 Force two-norm initial, final = 0.341421 1.34271e-10 Force max component initial, final = 0.325702 2.98645e-11 Final line search alpha, max atom move = 0.5 1.49322e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9173 | 1.9173 | 1.9173 | 0.0 | 81.75 Neigh | 0.061345 | 0.061345 | 0.061345 | 0.0 | 2.62 Comm | 0.13917 | 0.13917 | 0.13917 | 0.0 | 5.93 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.04 Other | | 0.2265 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 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 : 771769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771769 -22.974335 -22.974335 103.87318 8.8189111 -7.5903723 310.39099 -22.974335 0 771800 -22.976845 -22.976845 -6.0332676 -9.8170732 -3.1179145 -5.164815 -22.976845 0 771900 -22.977069 -22.977069 -0.76268326 -1.2302651 -1.9035099 0.84572523 -22.977069 0 772000 -22.97707 -22.97707 -0.0475452 0.034927979 0.093719693 -0.27128327 -22.97707 0 772100 -22.97707 -22.97707 -0.025654519 -0.0097479079 -0.034986214 -0.032229436 -22.97707 0 772200 -22.97707 -22.97707 -0.0024149511 -0.0053021933 6.7745096e-05 -0.002010405 -22.97707 0 772300 -22.97707 -22.97707 -0.00016228421 -0.00050014433 -8.3122508e-05 9.6414207e-05 -22.97707 0 772400 -22.97707 -22.97707 -1.3585425e-05 1.2923795e-05 -5.3710933e-05 3.0861793e-08 -22.97707 0 772488 -22.97707 -22.97707 2.1544729e-11 -2.6006669e-07 1.4934686e-07 1.1078447e-07 -22.97707 0 Loop time of 2.41934 on 1 procs for 719 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9743350878 -22.9770697748 -22.9770697748 Force two-norm initial, final = 0.335678 1.25722e-08 Force max component initial, final = 0.321505 2.06267e-09 Final line search alpha, max atom move = 0.5 1.03134e-09 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9504 | 1.9504 | 1.9504 | 0.0 | 80.62 Neigh | 0.11644 | 0.11644 | 0.11644 | 0.0 | 4.81 Comm | 0.098837 | 0.098837 | 0.098837 | 0.0 | 4.09 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.04 Other | | 0.2525 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 55 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 : 772488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772488 -22.957533 -22.957533 96.429057 0.6996627 -3.5723723 292.15988 -22.957533 0 772500 -22.959475 -22.959475 9.1145213 10.724471 16.543514 0.075578933 -22.959475 0 772600 -22.959919 -22.959919 0.31035812 2.6264187 -3.8086484 2.113304 -22.959919 0 772700 -22.959922 -22.959922 -0.20713745 -0.013772632 0.093225075 -0.70086479 -22.959922 0 772800 -22.959922 -22.959922 -0.0089721933 -0.0065326346 -0.0079286865 -0.012455259 -22.959922 0 772873 -22.959922 -22.959922 -0.0015733112 0.0031552209 -0.0080148531 0.00013969872 -22.959922 0 Loop time of 1.32615 on 1 procs for 385 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 = -22.9575330089 -22.9599218949 -22.9599218949 Force two-norm initial, final = 0.315509 8.96226e-06 Force max component initial, final = 0.302812 8.31162e-06 Final line search alpha, max atom move = 1 8.31162e-06 Iterations, force evaluations = 385 769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0519 | 1.0519 | 1.0519 | 0.0 | 79.32 Neigh | 0.096814 | 0.096814 | 0.096814 | 0.0 | 7.30 Comm | 0.041024 | 0.041024 | 0.041024 | 0.0 | 3.09 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.04 Other | | 0.1358 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 41 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 : 772873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772873 -22.942792 -22.942792 86.251799 -4.8295639 -1.3431344 264.9281 -22.942792 0 772900 -22.944559 -22.944559 -5.2931264 -5.6359547 -4.379662 -5.8637624 -22.944559 0 773000 -22.944745 -22.944745 -0.2427922 -0.37322129 -0.59125287 0.23609756 -22.944745 0 773100 -22.944747 -22.944747 -0.36330281 0.41646172 -0.95365127 -0.55271888 -22.944747 0 773200 -22.944747 -22.944747 -0.043540589 -0.024397464 -0.28860684 0.18238253 -22.944747 0 773300 -22.944747 -22.944747 -0.030269804 -0.0043842212 -0.015582012 -0.070843178 -22.944747 0 773400 -22.944747 -22.944747 -0.0089457298 -0.011613299 -0.0088476613 -0.0063762292 -22.944747 0 773500 -22.944747 -22.944747 -0.00061529888 -0.0020016286 -0.0013736723 0.0015294043 -22.944747 0 773600 -22.944747 -22.944747 1.3004675e-05 1.2031282e-08 1.9910686e-05 1.9091308e-05 -22.944747 0 773700 -22.944747 -22.944747 4.3264626e-06 2.0325169e-06 6.2812244e-06 4.6656466e-06 -22.944747 0 773792 -22.944747 -22.944747 2.0407297e-08 9.8936224e-09 2.117875e-08 3.0149519e-08 -22.944747 0 Loop time of 3.11708 on 1 procs for 919 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 = -22.9427923859 -22.9447474321 -22.9447474321 Force two-norm initial, final = 0.285887 6.13669e-11 Force max component initial, final = 0.274755 3.12672e-11 Final line search alpha, max atom move = 1 3.12672e-11 Iterations, force evaluations = 919 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6363 | 2.6363 | 2.6363 | 0.0 | 84.58 Neigh | 0.038163 | 0.038163 | 0.038163 | 0.0 | 1.22 Comm | 0.10321 | 0.10321 | 0.10321 | 0.0 | 3.31 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.01 Modify | 0.0011775 | 0.0011775 | 0.0011775 | 0.0 | 0.04 Other | | 0.3379 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59678 ave 59678 max 59678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59678 Ave neighs/atom = 514.466 Neighbor list builds = 33 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 : 773792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773792 -22.944173 -22.944173 2.914085 0.69302445 -1.0766383 9.1258689 -22.944173 0 773800 -22.944175 -22.944175 1.3940642 0.44426369 1.206913 2.531016 -22.944175 0 773900 -22.944176 -22.944176 0.0077633549 0.01344656 -0.0093778465 0.019221351 -22.944176 0 774000 -22.944176 -22.944176 0.0011210979 -0.00073080517 0.00071482766 0.0033792712 -22.944176 0 774067 -22.944176 -22.944176 -0.00013921781 6.8273187e-05 -0.00042097744 -6.494918e-05 -22.944176 0 Loop time of 0.881804 on 1 procs for 275 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 = -22.944173481 -22.9441761343 -22.9441761343 Force two-norm initial, final = 0.00993178 6.38175e-07 Force max component initial, final = 0.00946982 4.36854e-07 Final line search alpha, max atom move = 1 4.36854e-07 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71589 | 0.71589 | 0.71589 | 0.0 | 81.18 Neigh | 0.0027459 | 0.0027459 | 0.0027459 | 0.0 | 0.31 Comm | 0.03898 | 0.03898 | 0.03898 | 0.0 | 4.42 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.04 Other | | 0.1237 | | | 14.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59646 ave 59646 max 59646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59646 Ave neighs/atom = 514.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774067 -22.929587 -22.929587 74.777402 -8.2302185 -0.4494874 233.01191 -22.929587 0 774100 -22.930988 -22.930988 1.5870444 0.45014552 7.7199994 -3.4090117 -22.930988 0 774200 -22.931096 -22.931096 0.32160479 0.94842122 -0.018065687 0.034458831 -22.931096 0 774300 -22.931097 -22.931097 0.0026705036 -0.00049002514 -0.017879211 0.026380747 -22.931097 0 774400 -22.931097 -22.931097 0.0004370567 -0.0033559531 0.0059154724 -0.0012483492 -22.931097 0 774492 -22.931097 -22.931097 -0.00030326268 0.00075561107 -0.0020375243 0.00037212522 -22.931097 0 Loop time of 1.50652 on 1 procs for 425 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 = -22.9295871102 -22.9310966891 -22.9310966891 Force two-norm initial, final = 0.251372 2.31315e-06 Force max component initial, final = 0.241799 2.11534e-06 Final line search alpha, max atom move = 1 2.11534e-06 Iterations, force evaluations = 425 849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2259 | 1.2259 | 1.2259 | 0.0 | 81.37 Neigh | 0.12122 | 0.12122 | 0.12122 | 0.0 | 8.05 Comm | 0.043664 | 0.043664 | 0.043664 | 0.0 | 2.90 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.04 Other | | 0.1151 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59710 ave 59710 max 59710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59710 Ave neighs/atom = 514.741 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 : 774492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774492 -22.918963 -22.918963 62.727873 -10.622451 0.7134423 198.09263 -22.918963 0 774500 -22.919707 -22.919707 -46.747033 -56.637219 -88.510019 4.9061394 -22.919707 0 774600 -22.920062 -22.920062 0.95976134 0.49262322 -0.3160501 2.7027109 -22.920062 0 774700 -22.920066 -22.920066 -0.68147417 -0.83314113 0.16068952 -1.3719709 -22.920066 0 774800 -22.920067 -22.920067 -0.18178936 0.22684386 -0.54241253 -0.22979942 -22.920067 0 774900 -22.920067 -22.920067 0.064112073 0.16243701 -0.10419168 0.13409089 -22.920067 0 775000 -22.920067 -22.920067 0.0010847202 -0.00041517361 0.0086415126 -0.0049721785 -22.920067 0 775100 -22.920067 -22.920067 0.00088952617 0.00024744462 0.0021117024 0.00030943148 -22.920067 0 775198 -22.920067 -22.920067 -3.71003e-07 -1.193079e-05 -2.443291e-05 3.5250691e-05 -22.920067 0 Loop time of 2.36695 on 1 procs for 706 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9189628428 -22.920067483 -22.920067483 Force two-norm initial, final = 0.213819 2.87854e-07 Force max component initial, final = 0.205669 6.57922e-08 Final line search alpha, max atom move = 0.5 3.28961e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9709 | 1.9709 | 1.9709 | 0.0 | 83.27 Neigh | 0.085638 | 0.085638 | 0.085638 | 0.0 | 3.62 Comm | 0.070003 | 0.070003 | 0.070003 | 0.0 | 2.96 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.04 Other | | 0.2393 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59556 ave 59556 max 59556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59556 Ave neighs/atom = 513.414 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 : 775198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775198 -22.910221 -22.910221 51.334166 -10.686956 0.53719145 164.15226 -22.910221 0 775200 -22.910275 -22.910275 4.9904981 20.516457 19.220298 -24.76526 -22.910275 0 775300 -22.910985 -22.910985 -2.1992019 1.8588929 -2.7498428 -5.7066558 -22.910985 0 775400 -22.910988 -22.910988 0.0072183796 0.086042173 -0.13645573 0.072068693 -22.910988 0 775500 -22.910988 -22.910988 -0.0064081397 0.037741126 -0.072786965 0.01582142 -22.910988 0 775594 -22.910988 -22.910988 -0.0023076399 -0.0039728521 -0.0037669949 0.00081692734 -22.910988 0 Loop time of 1.32276 on 1 procs for 396 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 = -22.9102212092 -22.9109879371 -22.9109879371 Force two-norm initial, final = 0.177235 5.76488e-06 Force max component initial, final = 0.170508 4.12839e-06 Final line search alpha, max atom move = 1 4.12839e-06 Iterations, force evaluations = 396 791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0058 | 1.0058 | 1.0058 | 0.0 | 76.04 Neigh | 0.090328 | 0.090328 | 0.090328 | 0.0 | 6.83 Comm | 0.060281 | 0.060281 | 0.060281 | 0.0 | 4.56 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.04 Other | | 0.1657 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59532 ave 59532 max 59532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59532 Ave neighs/atom = 513.207 Neighbor list builds = 31 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 : 775594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775594 -22.903268 -22.903268 39.786608 -11.358453 0.091193474 130.62708 -22.903268 0 775600 -22.903588 -22.903588 -4.9211807 -3.1959275 3.1007433 -14.668358 -22.903588 0 775700 -22.90376 -22.90376 -0.23490171 -0.35422143 0.60137258 -0.95185628 -22.90376 0 775800 -22.903761 -22.903761 0.35052429 0.043822244 0.1294679 0.87828272 -22.903761 0 775900 -22.903761 -22.903761 -0.045380287 0.010248848 -0.049117154 -0.097272556 -22.903761 0 776000 -22.903761 -22.903761 -9.7391563e-05 -0.00060506633 -0.00086650586 0.0011793975 -22.903761 0 776051 -22.903761 -22.903761 5.8899071e-05 7.526367e-05 0.00013763809 -3.6204551e-05 -22.903761 0 Loop time of 1.52105 on 1 procs for 457 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 = -22.9032677325 -22.9037612956 -22.9037612956 Force two-norm initial, final = 0.141244 2.0494e-07 Force max component initial, final = 0.135736 1.43061e-07 Final line search alpha, max atom move = 1 1.43061e-07 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2522 | 1.2522 | 1.2522 | 0.0 | 82.32 Neigh | 0.023808 | 0.023808 | 0.023808 | 0.0 | 1.57 Comm | 0.056873 | 0.056873 | 0.056873 | 0.0 | 3.74 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.04 Other | | 0.1875 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 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 : 776051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776051 -22.897991 -22.897991 30.66802 -7.9029343 0.45505387 99.45194 -22.897991 0 776100 -22.898267 -22.898267 0.60390902 1.2154637 0.029646436 0.56661694 -22.898267 0 776200 -22.89828 -22.89828 -0.18071991 0.097620669 -0.24203262 -0.39774778 -22.89828 0 776300 -22.89828 -22.89828 0.23351111 0.039459194 0.28345714 0.37761699 -22.89828 0 776400 -22.89828 -22.89828 -0.06167919 0.11950097 -0.091932138 -0.2126064 -22.89828 0 776500 -22.89828 -22.89828 -0.0017743062 -0.00035310995 -0.0032684648 -0.0017013438 -22.89828 0 776600 -22.89828 -22.89828 0.00025365739 0.00013653575 0.00086862991 -0.00024419348 -22.89828 0 776700 -22.89828 -22.89828 2.2641539e-05 1.783368e-05 0.00027386243 -0.00022377149 -22.89828 0 776766 -22.89828 -22.89828 1.9362206e-07 -9.6082368e-06 -9.5205659e-06 1.9709669e-05 -22.89828 0 Loop time of 2.39531 on 1 procs for 715 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.8979909437 -22.8982800662 -22.8982800662 Force two-norm initial, final = 0.10743 5.809e-08 Force max component initial, final = 0.103373 2.0487e-08 Final line search alpha, max atom move = 0.5 1.02435e-08 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0422 | 2.0422 | 2.0422 | 0.0 | 85.26 Neigh | 0.09336 | 0.09336 | 0.09336 | 0.0 | 3.90 Comm | 0.059729 | 0.059729 | 0.059729 | 0.0 | 2.49 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.04 Other | | 0.1989 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59548 ave 59548 max 59548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59548 Ave neighs/atom = 513.345 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 : 776766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776766 -22.894321 -22.894321 20.642791 -6.3264292 0.56867873 67.686122 -22.894321 0 776800 -22.894453 -22.894453 1.1692127 2.3696189 -0.32700441 1.4650237 -22.894453 0 776900 -22.894459 -22.894459 0.20474109 -0.95014516 1.6167379 -0.052369484 -22.894459 0 777000 -22.89446 -22.89446 0.29096674 0.6672813 0.72263494 -0.51701602 -22.89446 0 777100 -22.89446 -22.89446 0.12277796 0.41184652 0.28388164 -0.32739429 -22.89446 0 777200 -22.89446 -22.89446 5.693471e-05 0.021709896 -0.013715982 -0.0078231102 -22.89446 0 777300 -22.89446 -22.89446 9.2669034e-06 1.4275902e-05 1.8169318e-05 -4.6445094e-06 -22.89446 0 777321 -22.89446 -22.89446 2.0833907e-07 1.1762132e-05 -1.0904547e-05 -2.3256763e-07 -22.89446 0 Loop time of 1.90394 on 1 procs for 555 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 = -22.8943207467 -22.8944604921 -22.8944604921 Force two-norm initial, final = 0.0732725 2.20425e-08 Force max component initial, final = 0.070372 1.22311e-08 Final line search alpha, max atom move = 1 1.22311e-08 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5478 | 1.5478 | 1.5478 | 0.0 | 81.29 Neigh | 0.054923 | 0.054923 | 0.054923 | 0.0 | 2.88 Comm | 0.066483 | 0.066483 | 0.066483 | 0.0 | 3.49 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.04 Other | | 0.2338 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59516 ave 59516 max 59516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59516 Ave neighs/atom = 513.069 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 : 777321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777321 -22.892214 -22.892214 11.583211 -4.2068234 0.16099542 38.795462 -22.892214 0 777400 -22.89226 -22.89226 0.58534653 -0.093164412 0.99439115 0.85481286 -22.89226 0 777500 -22.89226 -22.89226 0.19559769 0.40260601 -0.090233549 0.27442061 -22.89226 0 777600 -22.892261 -22.892261 0.25562378 0.46499266 0.2747471 0.027131581 -22.892261 0 777700 -22.892261 -22.892261 0.017624715 0.0051471569 0.082052069 -0.034325081 -22.892261 0 777800 -22.892261 -22.892261 -0.0064457697 0.014166306 -0.013712196 -0.01979142 -22.892261 0 777900 -22.892261 -22.892261 -4.6699841e-05 0.00020607619 4.4380283e-05 -0.000390556 -22.892261 0 778000 -22.892261 -22.892261 -3.5286916e-05 -4.2210838e-05 0.00028482388 -0.00034847379 -22.892261 0 778046 -22.892261 -22.892261 8.2112058e-09 -1.0182076e-07 -1.7164948e-08 1.4361932e-07 -22.892261 0 Loop time of 2.42069 on 1 procs for 725 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.8922144541 -22.8922611103 -22.8922611103 Force two-norm initial, final = 0.0420559 1.07351e-08 Force max component initial, final = 0.0403417 2.0915e-09 Final line search alpha, max atom move = 0.5 1.04575e-09 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0716 | 2.0716 | 2.0716 | 0.0 | 85.58 Neigh | 0.0045319 | 0.0045319 | 0.0045319 | 0.0 | 0.19 Comm | 0.055005 | 0.055005 | 0.055005 | 0.0 | 2.27 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.04 Other | | 0.2884 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59540 ave 59540 max 59540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59540 Ave neighs/atom = 513.276 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 : 778046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778046 -22.89162 -22.89162 4.1810803 0.54767812 0.17002158 11.825541 -22.89162 0 778100 -22.891624 -22.891624 -0.040071687 -0.047426443 -0.027214098 -0.045574518 -22.891624 0 778200 -22.891624 -22.891624 -0.00074259565 -0.0035842162 -0.0021231362 0.0034795654 -22.891624 0 778254 -22.891624 -22.891624 0.00030244828 2.1942819e-05 0.00035864021 0.00052676181 -22.891624 0 Loop time of 0.742551 on 1 procs for 208 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 = -22.89161959 -22.8916237218 -22.8916237218 Force two-norm initial, final = 0.0127202 8.39371e-07 Force max component initial, final = 0.0122981 5.47812e-07 Final line search alpha, max atom move = 1 5.47812e-07 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59882 | 0.59882 | 0.59882 | 0.0 | 80.64 Neigh | 0.0043912 | 0.0043912 | 0.0043912 | 0.0 | 0.59 Comm | 0.029496 | 0.029496 | 0.029496 | 0.0 | 3.97 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.024253 | 0.024253 | 0.024253 | 0.0 | 3.27 Other | | 0.08553 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59544 ave 59544 max 59544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59544 Ave neighs/atom = 513.31 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 : 778254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778254 -22.892534 -22.892534 -6.0200656 0.64634992 -1.7726818 -16.933865 -22.892534 0 778300 -22.892542 -22.892542 0.096607129 0.39910083 -0.3577684 0.24848896 -22.892542 0 778400 -22.892542 -22.892542 0.00028022254 0.0013159827 -0.0020712171 0.001595902 -22.892542 0 778500 -22.892542 -22.892542 -1.8361722e-05 0.0002353319 -0.0020642084 0.0017737913 -22.892542 0 778600 -22.892542 -22.892542 1.8847894e-06 -4.2938466e-05 2.5096983e-05 2.3495851e-05 -22.892542 0 778700 -22.892542 -22.892542 -1.6090341e-07 -1.1296591e-07 -2.5585785e-07 -1.1388648e-07 -22.892542 0 778800 -22.892542 -22.892542 -1.2324346e-08 -1.7100137e-08 -5.6064976e-09 -1.4266403e-08 -22.892542 0 778900 -22.892542 -22.892542 6.6580925e-10 7.3085343e-10 3.1184988e-10 9.5472445e-10 -22.892542 0 778963 -22.892542 -22.892542 5.8462773e-10 3.5363828e-10 7.9011706e-10 6.1012784e-10 -22.892542 0 Loop time of 2.41892 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 = -22.8925337944 -22.8925424188 -22.8925424188 Force two-norm initial, final = 0.0182992 1.18734e-12 Force max component initial, final = 0.0176111 8.21682e-13 Final line search alpha, max atom move = 1 8.21682e-13 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1533 | 2.1533 | 2.1533 | 0.0 | 89.02 Neigh | 0.015512 | 0.015512 | 0.015512 | 0.0 | 0.64 Comm | 0.057379 | 0.057379 | 0.057379 | 0.0 | 2.37 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.04 Other | | 0.1916 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778963 -22.894969 -22.894969 -13.0018 4.1727563 -0.7320023 -42.446155 -22.894969 0 779000 -22.895025 -22.895025 -2.0496576 -2.50587 -0.27028579 -3.3728171 -22.895025 0 779100 -22.895027 -22.895027 0.12835858 0.12915527 0.11692796 0.13899252 -22.895027 0 779200 -22.895027 -22.895027 5.6048363e-05 0.00061037533 0.0004850294 -0.00092725964 -22.895027 0 779300 -22.895027 -22.895027 0.00058838772 0.00019682396 0.00055896889 0.0010093703 -22.895027 0 779318 -22.895027 -22.895027 1.2225005e-07 2.0905535e-07 9.3156739e-07 -7.7387259e-07 -22.895027 0 Loop time of 1.20042 on 1 procs for 355 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.8949688188 -22.8950273509 -22.8950273509 Force two-norm initial, final = 0.0459547 1.0238e-07 Force max component initial, final = 0.0441415 2.94765e-08 Final line search alpha, max atom move = 0.5 1.47383e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0795 | 1.0795 | 1.0795 | 0.0 | 89.93 Neigh | 0.0078328 | 0.0078328 | 0.0078328 | 0.0 | 0.65 Comm | 0.021174 | 0.021174 | 0.021174 | 0.0 | 1.76 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.04 Other | | 0.09132 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59516 ave 59516 max 59516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59516 Ave neighs/atom = 513.069 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 : 779318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779318 -22.898987 -22.898987 -21.38122 5.2432247 -0.69347103 -68.693412 -22.898987 0 779400 -22.899142 -22.899142 0.086683018 -1.7268654 -0.3238673 2.3107817 -22.899142 0 779500 -22.899143 -22.899143 0.046987765 0.040183894 0.057209538 0.043569864 -22.899143 0 779600 -22.899143 -22.899143 -0.0069140813 -0.013493829 -0.0073620823 0.00011366739 -22.899143 0 779700 -22.899143 -22.899143 -0.011020604 -0.021223883 -0.0014212254 -0.010416705 -22.899143 0 779800 -22.899143 -22.899143 -9.9632055e-05 -0.00036548507 7.5844051e-05 -9.2551497e-06 -22.899143 0 779900 -22.899143 -22.899143 1.4238494e-08 -1.0181578e-07 -2.5402234e-06 2.6847547e-06 -22.899143 0 780000 -22.899143 -22.899143 -1.5882475e-09 -1.0608408e-08 8.0889474e-09 -2.2452819e-09 -22.899143 0 780004 -22.899143 -22.899143 2.0889694e-08 1.6676295e-08 3.5713273e-08 1.0279513e-08 -22.899143 0 Loop time of 2.21607 on 1 procs for 686 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 = -22.8989869803 -22.8991426252 -22.8991426252 Force two-norm initial, final = 0.0742252 6.39288e-11 Force max component initial, final = 0.0714292 3.71295e-11 Final line search alpha, max atom move = 1 3.71295e-11 Iterations, force evaluations = 686 1371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9195 | 1.9195 | 1.9195 | 0.0 | 86.62 Neigh | 0.031554 | 0.031554 | 0.031554 | 0.0 | 1.42 Comm | 0.038905 | 0.038905 | 0.038905 | 0.0 | 1.76 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.04 Other | | 0.2251 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59511 ave 59511 max 59511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59511 Ave neighs/atom = 513.026 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 : 780004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780004 -22.904631 -22.904631 -29.357833 7.4464773 -0.18076838 -95.339209 -22.904631 0 780100 -22.904931 -22.904931 -0.9841478 -3.2728746 0.28894438 0.031486795 -22.904931 0 780200 -22.904932 -22.904932 0.43733519 0.70164855 1.3659932 -0.75563614 -22.904932 0 780300 -22.904933 -22.904933 0.067472699 -0.30515013 0.22730661 0.28026161 -22.904933 0 780400 -22.904933 -22.904933 0.042768843 0.05080472 0.029282968 0.048218841 -22.904933 0 780500 -22.904933 -22.904933 -0.00040483059 -0.0017761167 -0.00084354168 0.0014051666 -22.904933 0 780600 -22.904933 -22.904933 1.3798684e-05 -2.3511359e-05 4.1782187e-05 2.3125225e-05 -22.904933 0 780700 -22.904933 -22.904933 -6.7992473e-07 -2.9486594e-06 1.9044597e-06 -9.9557453e-07 -22.904933 0 780769 -22.904933 -22.904933 1.7362648e-06 2.43941e-06 4.1961549e-06 -1.4267706e-06 -22.904933 0 Loop time of 2.62066 on 1 procs for 765 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 = -22.9046310764 -22.9049326865 -22.9049326865 Force two-norm initial, final = 0.102965 5.5406e-09 Force max component initial, final = 0.099118 4.36148e-09 Final line search alpha, max atom move = 1 4.36148e-09 Iterations, force evaluations = 765 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2068 | 2.2068 | 2.2068 | 0.0 | 84.21 Neigh | 0.03716 | 0.03716 | 0.03716 | 0.0 | 1.42 Comm | 0.074536 | 0.074536 | 0.074536 | 0.0 | 2.84 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 0.04 Other | | 0.301 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 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 : 780769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780769 -22.911984 -22.911984 -37.566545 8.5647089 -0.23117773 -121.03317 -22.911984 0 780800 -22.912445 -22.912445 4.923087 -13.534221 8.1378358 20.165646 -22.912445 0 780900 -22.91248 -22.91248 -0.65506601 -0.62405751 -0.43355595 -0.90758457 -22.91248 0 781000 -22.91248 -22.91248 -0.081382616 -0.059871904 -0.089490527 -0.094785416 -22.91248 0 781100 -22.91248 -22.91248 0.016025366 0.016633626 0.0088091241 0.022633346 -22.91248 0 781200 -22.91248 -22.91248 0.0015101779 0.0036625904 0.0045978478 -0.0037299047 -22.91248 0 781300 -22.91248 -22.91248 0.0013834708 -0.0023235232 0.0038472423 0.0026266933 -22.91248 0 781400 -22.91248 -22.91248 0.00081602017 6.8922102e-05 0.00076493476 0.0016142037 -22.91248 0 781439 -22.91248 -22.91248 -0.00014420267 0.0002705053 -0.00084070644 0.00013759314 -22.91248 0 Loop time of 2.23606 on 1 procs for 670 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 = -22.911983545 -22.9124801574 -22.9124801574 Force two-norm initial, final = 0.130671 9.71651e-07 Force max component initial, final = 0.125799 8.73553e-07 Final line search alpha, max atom move = 1 8.73553e-07 Iterations, force evaluations = 670 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8395 | 1.8395 | 1.8395 | 0.0 | 82.27 Neigh | 0.040388 | 0.040388 | 0.040388 | 0.0 | 1.81 Comm | 0.075651 | 0.075651 | 0.075651 | 0.0 | 3.38 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.04 Other | | 0.2794 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 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 : 781439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781439 -22.921151 -22.921151 -45.334418 9.8279592 0.11293611 -145.94415 -22.921151 0 781500 -22.921875 -22.921875 3.6081014 9.8869049 3.7587949 -2.8213957 -22.921875 0 781600 -22.921892 -22.921892 0.37211112 0.67246708 -1.2683764 1.7122426 -22.921892 0 781700 -22.921892 -22.921892 -0.072820816 0.029264012 0.087920335 -0.33564679 -22.921892 0 781800 -22.921892 -22.921892 0.30829956 0.34195112 0.024138412 0.55880915 -22.921892 0 781900 -22.921892 -22.921892 0.011534406 -0.050637584 0.02990547 0.055335332 -22.921892 0 782000 -22.921892 -22.921892 0.00050235554 0.00089659495 0.0014918131 -0.00088134141 -22.921892 0 782100 -22.921892 -22.921892 0.00014006323 0.00085754232 -0.00041952347 -1.7829164e-05 -22.921892 0 782141 -22.921892 -22.921892 -8.8750896e-05 3.1543603e-05 -0.0002635905 -3.4205796e-05 -22.921892 0 Loop time of 2.42645 on 1 procs for 702 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 = -22.9211511222 -22.9218921565 -22.9218921565 Force two-norm initial, final = 0.157593 3.34086e-07 Force max component initial, final = 0.151641 2.73784e-07 Final line search alpha, max atom move = 1 2.73784e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0061 | 2.0061 | 2.0061 | 0.0 | 82.68 Neigh | 0.049303 | 0.049303 | 0.049303 | 0.0 | 2.03 Comm | 0.088367 | 0.088367 | 0.088367 | 0.0 | 3.64 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.04 Other | | 0.2815 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59536 ave 59536 max 59536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59536 Ave neighs/atom = 513.241 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 : 782141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782141 -22.932242 -22.932242 -54.063507 8.7849603 0.038406885 -171.01389 -22.932242 0 782200 -22.933245 -22.933245 18.415836 25.894592 26.020622 3.3322942 -22.933245 0 782300 -22.93328 -22.93328 -0.35147075 0.70680223 0.37257258 -2.1337871 -22.93328 0 782400 -22.933281 -22.933281 0.11817425 0.53896197 -0.4570732 0.27263399 -22.933281 0 782500 -22.933281 -22.933281 0.11792119 0.13835277 0.10679445 0.10861635 -22.933281 0 782600 -22.933281 -22.933281 -0.00078688018 0.0080704746 -0.0024535649 -0.0079775502 -22.933281 0 782700 -22.933281 -22.933281 -0.003780259 -0.01109449 -0.002470598 0.0022243114 -22.933281 0 782779 -22.933281 -22.933281 3.6269902e-05 -8.6006096e-05 7.3128052e-05 0.00012168775 -22.933281 0 Loop time of 2.23541 on 1 procs for 638 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 = -22.9322420477 -22.9332812068 -22.9332812068 Force two-norm initial, final = 0.184535 2.50047e-07 Force max component initial, final = 0.17762 1.26389e-07 Final line search alpha, max atom move = 1 1.26389e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8119 | 1.8119 | 1.8119 | 0.0 | 81.05 Neigh | 0.12695 | 0.12695 | 0.12695 | 0.0 | 5.68 Comm | 0.060823 | 0.060823 | 0.060823 | 0.0 | 2.72 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.03 Other | | 0.2348 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59584 ave 59584 max 59584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59584 Ave neighs/atom = 513.655 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 : 782779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782779 -22.945343 -22.945343 -62.721368 6.5401052 0.29735094 -195.00156 -22.945343 0 782800 -22.946535 -22.946535 -23.079831 -12.844013 -72.202099 15.80662 -22.946535 0 782900 -22.946724 -22.946724 0.00035730319 -0.27072172 -0.0019721525 0.27376578 -22.946724 0 783000 -22.946725 -22.946725 0.20626256 -0.10088102 0.7011571 0.018511589 -22.946725 0 783100 -22.946725 -22.946725 -0.0055129017 0.0077292946 -0.016068959 -0.008199041 -22.946725 0 783200 -22.946725 -22.946725 -0.00031363184 -0.00048550064 -0.00062064328 0.0001652484 -22.946725 0 783259 -22.946725 -22.946725 -3.6384905e-07 3.1613685e-06 -3.1404408e-06 -1.1124749e-06 -22.946725 0 Loop time of 1.66136 on 1 procs for 480 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9453433256 -22.946724834 -22.946724834 Force two-norm initial, final = 0.210333 3.03616e-08 Force max component initial, final = 0.202441 6.49579e-09 Final line search alpha, max atom move = 0.5 3.2479e-09 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.36 | 1.36 | 1.36 | 0.0 | 81.86 Neigh | 0.076396 | 0.076396 | 0.076396 | 0.0 | 4.60 Comm | 0.029929 | 0.029929 | 0.029929 | 0.0 | 1.80 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.04 Other | | 0.1942 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 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 : 783259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783259 -22.960496 -22.960496 -71.415175 2.928493 1.3941367 -218.56816 -22.960496 0 783300 -22.962153 -22.962153 1.0011517 6.3702324 0.28534015 -3.6521174 -22.962153 0 783400 -22.962253 -22.962253 -0.40409425 0.55590397 -1.3558674 -0.41231932 -22.962253 0 783500 -22.962253 -22.962253 -0.052417126 -0.069958657 0.0044205886 -0.091713308 -22.962253 0 783600 -22.962253 -22.962253 0.0046991714 -0.00023283364 0.0062254737 0.0081048742 -22.962253 0 783700 -22.962253 -22.962253 4.095346e-06 0.00032734806 -0.0001973032 -0.00011775882 -22.962253 0 783800 -22.962253 -22.962253 -5.5056868e-05 -4.8269156e-05 -4.0553165e-05 -7.6348284e-05 -22.962253 0 783900 -22.962253 -22.962253 -2.8645482e-07 -7.0457751e-07 -5.0070237e-07 3.4591543e-07 -22.962253 0 783965 -22.962253 -22.962253 8.5819616e-10 6.5991128e-10 1.3880077e-09 5.2666954e-10 -22.962253 0 Loop time of 2.42089 on 1 procs for 706 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9604962205 -22.9622534946 -22.9622534946 Force two-norm initial, final = 0.235622 7.53635e-11 Force max component initial, final = 0.226788 1.51622e-11 Final line search alpha, max atom move = 0.5 7.58108e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0245 | 2.0245 | 2.0245 | 0.0 | 83.63 Neigh | 0.11188 | 0.11188 | 0.11188 | 0.0 | 4.62 Comm | 0.075793 | 0.075793 | 0.075793 | 0.0 | 3.13 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.04 Other | | 0.2077 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 49 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 : 783965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783965 -22.977623 -22.977623 -78.535735 -3.0184492 2.6581863 -235.24694 -22.977623 0 784000 -22.979571 -22.979571 9.2187608 9.2118696 3.3178637 15.126549 -22.979571 0 784100 -22.979726 -22.979726 -0.75669948 2.5730323 -0.30325427 -4.5398765 -22.979726 0 784200 -22.97973 -22.97973 0.43003511 0.32872153 0.32022862 0.64115519 -22.97973 0 784300 -22.97973 -22.97973 0.56033225 0.41803746 0.94845136 0.31450794 -22.97973 0 784400 -22.97973 -22.97973 0.030413534 0.0095579747 0.047974178 0.033708451 -22.97973 0 784500 -22.97973 -22.97973 -0.00017251135 -0.00020974753 -0.00015828995 -0.00014949657 -22.97973 0 784600 -22.97973 -22.97973 3.118518e-07 3.3957163e-07 -2.2434664e-07 8.203304e-07 -22.97973 0 784671 -22.97973 -22.97973 -4.9689008e-10 7.6405261e-10 -7.2640884e-09 5.0093655e-09 -22.97973 0 Loop time of 2.45739 on 1 procs for 706 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9776226868 -22.9797303454 -22.9797303454 Force two-norm initial, final = 0.253869 6.96616e-11 Force max component initial, final = 0.243952 1.21496e-11 Final line search alpha, max atom move = 0.5 6.07478e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9952 | 1.9952 | 1.9952 | 0.0 | 81.19 Neigh | 0.13751 | 0.13751 | 0.13751 | 0.0 | 5.60 Comm | 0.13665 | 0.13665 | 0.13665 | 0.0 | 5.56 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.03 Other | | 0.187 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 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 : 784671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784671 -22.996367 -22.996367 -83.044034 -9.5609094 6.4986705 -246.06986 -22.996367 0 784700 -22.9985 -22.9985 -0.054428139 -33.538974 30.879835 2.4958546 -22.9985 0 784800 -22.998731 -22.998731 0.58676078 0.93637286 0.1616381 0.66227137 -22.998731 0 784900 -22.998734 -22.998734 0.33815675 -0.025602421 0.62504405 0.41502863 -22.998734 0 785000 -22.998735 -22.998735 -0.018507631 -0.012550308 -0.024317556 -0.018655028 -22.998735 0 785100 -22.998735 -22.998735 -0.0001220625 0.00080404257 -0.0010390327 -0.00013119734 -22.998735 0 785200 -22.998735 -22.998735 0.00032695227 2.8919522e-05 0.00037107224 0.00058086506 -22.998735 0 785300 -22.998735 -22.998735 3.3889298e-05 2.8466034e-05 4.9088718e-05 2.4113141e-05 -22.998735 0 785377 -22.998735 -22.998735 -4.5335416e-08 -5.1467191e-09 -2.1660273e-07 8.5743197e-08 -22.998735 0 Loop time of 2.50808 on 1 procs for 706 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9963668639 -22.99873452 -22.99873452 Force two-norm initial, final = 0.265994 4.11996e-09 Force max component initial, final = 0.255016 7.47304e-10 Final line search alpha, max atom move = 0.5 3.73652e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0353 | 2.0353 | 2.0353 | 0.0 | 81.15 Neigh | 0.14081 | 0.14081 | 0.14081 | 0.0 | 5.61 Comm | 0.045829 | 0.045829 | 0.045829 | 0.0 | 1.83 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.04 Other | | 0.285 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 54 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 : 785377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785377 -23.015949 -23.015949 -84.770626 -19.646007 11.651375 -246.31725 -23.015949 0 785400 -23.018106 -23.018106 -1.8828515 -8.2636014 22.572976 -19.957929 -23.018106 0 785500 -23.018378 -23.018378 0.64007645 1.5405592 -0.03757869 0.41724887 -23.018378 0 785600 -23.018383 -23.018383 0.1752015 0.1577303 -0.21476359 0.58263778 -23.018383 0 785700 -23.018383 -23.018383 -0.042735005 -0.161342 -0.013952929 0.047089917 -23.018383 0 785800 -23.018384 -23.018384 -0.0050426984 -0.0024186117 -0.013402656 0.00069317243 -23.018384 0 785900 -23.018384 -23.018384 -0.00067311521 0.00050236274 -0.0013681851 -0.0011535233 -23.018384 0 786000 -23.018384 -23.018384 0.00011917763 0.00020230851 5.5279361e-05 9.9945009e-05 -23.018384 0 786083 -23.018384 -23.018384 -4.9195045e-09 6.0336095e-08 -3.6218874e-08 -3.8875735e-08 -23.018384 0 Loop time of 2.38922 on 1 procs for 706 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0159493932 -23.0183835616 -23.0183835616 Force two-norm initial, final = 0.267257 3.22112e-09 Force max component initial, final = 0.255109 5.74797e-10 Final line search alpha, max atom move = 0.5 2.87399e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9808 | 1.9808 | 1.9808 | 0.0 | 82.91 Neigh | 0.096816 | 0.096816 | 0.096816 | 0.0 | 4.05 Comm | 0.076818 | 0.076818 | 0.076818 | 0.0 | 3.22 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.04 Other | | 0.2337 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59834 ave 59834 max 59834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59834 Ave neighs/atom = 515.81 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786083 -23.035027 -23.035027 -80.906981 -31.915967 19.452076 -230.25705 -23.035027 0 786100 -23.036838 -23.036838 4.8342657 -11.946709 3.3564029 23.093103 -23.036838 0 786200 -23.037173 -23.037173 1.7040385 -5.9939681 0.0015996616 11.104484 -23.037173 0 786300 -23.037178 -23.037178 -0.022294081 -0.64105632 0.37378241 0.20039166 -23.037178 0 786400 -23.03718 -23.03718 0.48923924 0.21010204 0.42952313 0.82809257 -23.03718 0 786500 -23.03718 -23.03718 0.036628086 0.097160773 0.037337009 -0.024613524 -23.03718 0 786600 -23.03718 -23.03718 1.0699935e-05 0.00012163683 0.00010966918 -0.00019920621 -23.03718 0 786700 -23.03718 -23.03718 -2.256075e-06 -1.3849706e-06 -1.8022556e-06 -3.5809988e-06 -23.03718 0 786800 -23.03718 -23.03718 3.8577059e-09 1.8263066e-08 2.6865179e-09 -9.3764668e-09 -23.03718 0 786863 -23.03718 -23.03718 -1.893388e-10 -8.3876406e-11 -1.5196916e-10 -3.3217084e-10 -23.03718 0 Loop time of 2.72771 on 1 procs for 780 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 = -23.0350268742 -23.0371800229 -23.0371800229 Force two-norm initial, final = 0.252061 4.90777e-13 Force max component initial, final = 0.238325 3.43851e-13 Final line search alpha, max atom move = 1 3.43851e-13 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2547 | 2.2547 | 2.2547 | 0.0 | 82.66 Neigh | 0.1077 | 0.1077 | 0.1077 | 0.0 | 3.95 Comm | 0.11278 | 0.11278 | 0.11278 | 0.0 | 4.13 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.04 Other | | 0.2513 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 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 : 786863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786863 -23.051518 -23.051518 -70.198525 -45.610525 29.639669 -194.62472 -23.051518 0 786900 -23.052928 -23.052928 -1.5722999 6.2684494 -2.3155464 -8.6698027 -23.052928 0 787000 -23.053034 -23.053034 -0.69124973 -0.69593521 -1.1940151 -0.18379893 -23.053034 0 787100 -23.053034 -23.053034 -0.45794673 -0.53148191 0.50514189 -1.3475002 -23.053034 0 787200 -23.053035 -23.053035 0.27764408 0.21525956 0.5304892 0.087183474 -23.053035 0 787300 -23.053035 -23.053035 -0.0057280743 -0.066650199 -0.084769328 0.1342353 -23.053035 0 787400 -23.053035 -23.053035 7.4683366e-05 1.9361834e-05 0.00015164139 5.3046877e-05 -23.053035 0 787500 -23.053035 -23.053035 1.1614051e-06 -6.4373154e-06 -7.8019882e-07 1.0701729e-05 -23.053035 0 787557 -23.053035 -23.053035 8.201886e-08 2.0346396e-07 3.3163146e-07 -2.8903884e-07 -23.053035 0 Loop time of 2.41581 on 1 procs for 694 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 = -23.051518132 -23.0530347162 -23.0530347162 Force two-norm initial, final = 0.2179 5.03375e-10 Force max component initial, final = 0.20133 3.42855e-10 Final line search alpha, max atom move = 1 3.42855e-10 Iterations, force evaluations = 694 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9459 | 1.9459 | 1.9459 | 0.0 | 80.55 Neigh | 0.15828 | 0.15828 | 0.15828 | 0.0 | 6.55 Comm | 0.064455 | 0.064455 | 0.064455 | 0.0 | 2.67 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.03 Other | | 0.2461 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 Neighbor list builds = 63 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 : 787557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787557 -23.063104 -23.063104 -50.131704 -60.33783 42.957498 -133.01478 -23.063104 0 787600 -23.063767 -23.063767 5.0003609 5.7114115 8.0456463 1.244025 -23.063767 0 787700 -23.063808 -23.063808 -0.136378 0.24944646 -0.2715234 -0.38705705 -23.063808 0 787800 -23.063809 -23.063809 0.0070135806 0.017713022 0.11481136 -0.11148364 -23.063809 0 787900 -23.063809 -23.063809 0.0015649041 0.0049301441 0.0014222991 -0.0016577308 -23.063809 0 788000 -23.063809 -23.063809 -0.00065869854 -0.00064302808 -0.00052557245 -0.0008074951 -23.063809 0 788017 -23.063809 -23.063809 0.00013781767 0.0019731084 -0.0022171529 0.00065749758 -23.063809 0 Loop time of 1.6655 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 = -23.0631040005 -23.0638086722 -23.0638086722 Force two-norm initial, final = 0.163079 3.35262e-06 Force max component initial, final = 0.137535 2.29128e-06 Final line search alpha, max atom move = 1 2.29128e-06 Iterations, force evaluations = 460 917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.338 | 1.338 | 1.338 | 0.0 | 80.34 Neigh | 0.11291 | 0.11291 | 0.11291 | 0.0 | 6.78 Comm | 0.079844 | 0.079844 | 0.079844 | 0.0 | 4.79 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.03 Other | | 0.134 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 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 : 788017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788017 -23.068149 -23.068149 -20.568132 -62.543954 56.121275 -55.281718 -23.068149 0 788100 -23.068281 -23.068281 1.1659142 6.1562411 1.2007921 -3.8592905 -23.068281 0 788200 -23.068283 -23.068283 0.066183169 -0.18510918 0.08531441 0.29834428 -23.068283 0 788300 -23.068283 -23.068283 0.092928103 0.18859439 0.16052191 -0.070331992 -23.068283 0 788400 -23.068283 -23.068283 0.0021630123 -0.0094265956 0.016009813 -9.4180677e-05 -23.068283 0 788500 -23.068283 -23.068283 0.0019884758 0.0020822275 0.0014215999 0.0024616 -23.068283 0 788600 -23.068283 -23.068283 1.729773e-07 2.8290701e-07 -3.9869499e-07 6.3471987e-07 -23.068283 0 788700 -23.068283 -23.068283 1.9311837e-08 2.2677577e-08 1.7682297e-08 1.7575637e-08 -23.068283 0 788723 -23.068283 -23.068283 1.8730478e-10 -3.0206666e-10 3.2123874e-11 8.3185712e-10 -23.068283 0 Loop time of 2.38254 on 1 procs for 706 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0681486646 -23.0682829166 -23.0682829166 Force two-norm initial, final = 0.105534 9.50571e-12 Force max component initial, final = 0.0646498 2.27039e-12 Final line search alpha, max atom move = 0.5 1.13519e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0662 | 2.0662 | 2.0662 | 0.0 | 86.72 Neigh | 0.016704 | 0.016704 | 0.016704 | 0.0 | 0.70 Comm | 0.10591 | 0.10591 | 0.10591 | 0.0 | 4.45 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.04 Other | | 0.1927 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788723 -23.066874 -23.066874 6.6899482 -62.358299 64.675889 17.752255 -23.066874 0 788800 -23.066904 -23.066904 -0.024547428 -0.12351835 -0.076861593 0.12673766 -23.066904 0 788900 -23.066904 -23.066904 -0.024672456 -0.018613263 -0.043907275 -0.011496831 -23.066904 0 789000 -23.066904 -23.066904 -0.0038717828 0.022017315 -0.035518463 0.0018857996 -23.066904 0 789100 -23.066904 -23.066904 -0.0029288336 -0.0027066685 -0.0019564185 -0.0041234137 -23.066904 0 789200 -23.066904 -23.066904 -0.000385484 0.00094371787 -0.00042219498 -0.0016779749 -23.066904 0 789300 -23.066904 -23.066904 -6.2202316e-06 -3.3253303e-05 -2.5778955e-05 4.0371564e-05 -23.066904 0 789400 -23.066904 -23.066904 -1.0105033e-05 -1.6725635e-05 -1.0660387e-05 -2.9290766e-06 -23.066904 0 789436 -23.066904 -23.066904 1.15288e-07 2.3430679e-07 -8.3803628e-09 1.1993756e-07 -23.066904 0 Loop time of 2.36238 on 1 procs for 713 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0668744982 -23.0669039588 -23.0669039588 Force two-norm initial, final = 0.0948306 1.2594e-09 Force max component initial, final = 0.0668456 2.48267e-10 Final line search alpha, max atom move = 0.5 1.24133e-10 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0207 | 2.0207 | 2.0207 | 0.0 | 85.54 Neigh | 0.0046711 | 0.0046711 | 0.0046711 | 0.0 | 0.20 Comm | 0.10921 | 0.10921 | 0.10921 | 0.0 | 4.62 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.04 Other | | 0.2266 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789436 -23.061219 -23.061219 27.093431 -56.880404 66.667523 71.493174 -23.061219 0 789500 -23.061412 -23.061412 1.1158836 -3.0864758 3.5293404 2.9047863 -23.061412 0 789600 -23.061417 -23.061417 0.081864752 0.2503392 -0.29246543 0.28772048 -23.061417 0 789700 -23.061417 -23.061417 0.02207463 0.14370371 -0.017194707 -0.060285111 -23.061417 0 789800 -23.061418 -23.061418 0.0020807357 0.0027703544 0.0036920251 -0.00022017223 -23.061418 0 789900 -23.061418 -23.061418 -0.0052986789 -0.0078315919 -0.0053204211 -0.0027440237 -23.061418 0 789975 -23.061418 -23.061418 0.00026646722 0.0018807719 -9.8131772e-05 -0.00098323851 -23.061418 0 Loop time of 1.79895 on 1 procs for 539 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 = -23.061219035 -23.0614175279 -23.0614175279 Force two-norm initial, final = 0.119228 2.23187e-06 Force max component initial, final = 0.0738943 1.94473e-06 Final line search alpha, max atom move = 1 1.94473e-06 Iterations, force evaluations = 539 1077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5243 | 1.5243 | 1.5243 | 0.0 | 84.73 Neigh | 0.031989 | 0.031989 | 0.031989 | 0.0 | 1.78 Comm | 0.051512 | 0.051512 | 0.051512 | 0.0 | 2.86 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.025086 | 0.025086 | 0.025086 | 0.0 | 1.39 Other | | 0.166 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 789975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789975 -23.053546 -23.053546 39.45647 -46.057501 63.08643 101.34048 -23.053546 0 790000 -23.05387 -23.05387 1.5302284 -2.8937932 2.4530008 5.0314776 -23.05387 0 790100 -23.053909 -23.053909 0.09379054 -0.033532819 0.10528509 0.20961935 -23.053909 0 790200 -23.053909 -23.053909 0.17973839 0.2266653 0.24181022 0.070739662 -23.053909 0 790300 -23.053909 -23.053909 0.0066554024 -0.027946312 0.051660171 -0.0037476516 -23.053909 0 790400 -23.053909 -23.053909 0.044822846 0.035652465 0.03836866 0.060447413 -23.053909 0 790500 -23.053909 -23.053909 0.0016286792 0.0029960588 0.0026757216 -0.00078574287 -23.053909 0 790600 -23.053909 -23.053909 -0.00074756672 -0.00060979004 -0.00065022958 -0.00098268054 -23.053909 0 790700 -23.053909 -23.053909 -1.1743846e-07 2.8872425e-05 -2.8879157e-05 -3.4558349e-07 -23.053909 0 790796 -23.053909 -23.053909 -8.1005744e-07 -2.7813213e-06 -4.3548316e-06 4.7059806e-06 -23.053909 0 Loop time of 2.75737 on 1 procs for 821 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 = -23.0535460478 -23.0539092009 -23.0539092009 Force two-norm initial, final = 0.136233 9.24991e-09 Force max component initial, final = 0.104759 4.8645e-09 Final line search alpha, max atom move = 1 4.8645e-09 Iterations, force evaluations = 821 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3169 | 2.3169 | 2.3169 | 0.0 | 84.03 Neigh | 0.023979 | 0.023979 | 0.023979 | 0.0 | 0.87 Comm | 0.088297 | 0.088297 | 0.088297 | 0.0 | 3.20 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.04 Other | | 0.3269 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 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 : 790796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790796 -23.045683 -23.045683 42.663221 -37.597597 55.695895 109.89136 -23.045683 0 790800 -23.045769 -23.045769 -72.603721 -133.17046 -99.594021 14.953318 -23.045769 0 790900 -23.046082 -23.046082 0.33976904 0.31312158 0.080744156 0.62544138 -23.046082 0 791000 -23.046083 -23.046083 -0.37082676 -0.11783248 -0.45065907 -0.54398873 -23.046083 0 791100 -23.046083 -23.046083 0.024575687 0.012428332 0.015440178 0.045858551 -23.046083 0 791200 -23.046083 -23.046083 -0.024634814 -0.036371672 -0.041026654 0.0034938824 -23.046083 0 791300 -23.046083 -23.046083 8.7813077e-05 4.0907864e-05 0.00011975385 0.00010277752 -23.046083 0 791400 -23.046083 -23.046083 -4.178819e-06 -2.444856e-06 -4.0172477e-06 -6.0743532e-06 -23.046083 0 791500 -23.046083 -23.046083 1.4848507e-06 1.9986164e-06 4.2079933e-07 2.0351364e-06 -23.046083 0 791600 -23.046083 -23.046083 1.6268964e-08 -3.1707502e-08 3.6925298e-08 4.3589097e-08 -23.046083 0 791602 -23.046083 -23.046083 4.212145e-09 4.424279e-09 7.1221243e-09 1.0900316e-09 -23.046083 0 Loop time of 2.72676 on 1 procs for 806 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 = -23.0456829376 -23.0460825906 -23.0460825906 Force two-norm initial, final = 0.137537 1.14984e-11 Force max component initial, final = 0.113623 7.36499e-12 Final line search alpha, max atom move = 1 7.36499e-12 Iterations, force evaluations = 806 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3054 | 2.3054 | 2.3054 | 0.0 | 84.55 Neigh | 0.062503 | 0.062503 | 0.062503 | 0.0 | 2.29 Comm | 0.11245 | 0.11245 | 0.11245 | 0.0 | 4.12 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0010896 | 0.0010896 | 0.0010896 | 0.0 | 0.04 Other | | 0.2451 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59861 ave 59861 max 59861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59861 Ave neighs/atom = 516.043 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 : 791602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791602 -23.038719 -23.038719 36.656625 -30.019676 44.028958 95.960592 -23.038719 0 791700 -23.039036 -23.039036 0.48656137 0.46657219 0.44236055 0.55075136 -23.039036 0 791800 -23.039037 -23.039037 0.12120441 0.19814978 0.11745468 0.048008758 -23.039037 0 791900 -23.039037 -23.039037 -0.00088962165 0.018189832 -0.012961054 -0.007897643 -23.039037 0 792000 -23.039037 -23.039037 -0.00018203947 0.0028785398 0.0030058031 -0.0064304613 -23.039037 0 792100 -23.039037 -23.039037 -0.0015414023 -0.0034949676 -0.0027052932 0.001576054 -23.039037 0 792200 -23.039037 -23.039037 0.0017837579 0.001871106 0.0019820939 0.0014980738 -23.039037 0 792300 -23.039037 -23.039037 -0.000280519 -9.1667564e-05 -0.00012254519 -0.00062734423 -23.039037 0 792400 -23.039037 -23.039037 -0.00018801871 -0.00022683859 -0.00034625743 9.0398801e-06 -23.039037 0 792479 -23.039037 -23.039037 -5.2789596e-05 -4.2726944e-05 -7.9692222e-05 -3.5949623e-05 -23.039037 0 Loop time of 2.91472 on 1 procs for 877 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 = -23.0387190959 -23.0390372974 -23.0390372974 Force two-norm initial, final = 0.117617 1.00741e-07 Force max component initial, final = 0.099243 8.243e-08 Final line search alpha, max atom move = 1 8.243e-08 Iterations, force evaluations = 877 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3572 | 2.3572 | 2.3572 | 0.0 | 80.87 Neigh | 0.030944 | 0.030944 | 0.030944 | 0.0 | 1.06 Comm | 0.1208 | 0.1208 | 0.1208 | 0.0 | 4.14 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0011203 | 0.0011203 | 0.0011203 | 0.0 | 0.04 Other | | 0.4045 | | | 13.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59829 ave 59829 max 59829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59829 Ave neighs/atom = 515.767 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 : 792479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792479 -23.033227 -23.033227 29.275035 -21.462259 32.701413 76.58595 -23.033227 0 792500 -23.033402 -23.033402 -9.3384449 -8.9986965 -2.7750676 -16.241571 -23.033402 0 792600 -23.033427 -23.033427 -0.21539136 -0.38904034 -1.1976419 0.94050814 -23.033427 0 792700 -23.033428 -23.033428 0.28226912 0.72663788 -0.32313128 0.44330077 -23.033428 0 792800 -23.033429 -23.033429 -0.1273388 0.38492118 -0.44780415 -0.31913344 -23.033429 0 792900 -23.033429 -23.033429 -0.021981935 -0.073323522 0.047877845 -0.040500128 -23.033429 0 793000 -23.033429 -23.033429 -0.00031561247 -0.00069156561 -0.0012975156 0.0010422438 -23.033429 0 793063 -23.033429 -23.033429 1.4392167e-05 0.0014057252 -0.0010334436 -0.00032910505 -23.033429 0 Loop time of 1.96842 on 1 procs for 584 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 = -23.0332271132 -23.0334288912 -23.0334288912 Force two-norm initial, final = 0.0922373 1.87933e-06 Force max component initial, final = 0.0792222 1.45446e-06 Final line search alpha, max atom move = 1 1.45446e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6783 | 1.6783 | 1.6783 | 0.0 | 85.26 Neigh | 0.03614 | 0.03614 | 0.03614 | 0.0 | 1.84 Comm | 0.085683 | 0.085683 | 0.085683 | 0.0 | 4.35 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.04 Other | | 0.1673 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 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 : 793063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793063 -23.029535 -23.029535 19.785807 -13.156267 20.789261 51.724427 -23.029535 0 793100 -23.02962 -23.02962 0.32345038 -1.4792026 2.1031149 0.34643874 -23.02962 0 793200 -23.029628 -23.029628 0.074207254 1.3176592 -0.44124007 -0.65379736 -23.029628 0 793300 -23.029628 -23.029628 -0.28272872 -0.65891649 -0.40917044 0.21990077 -23.029628 0 793400 -23.029628 -23.029628 0.067421728 -0.011105939 -0.20193677 0.41530789 -23.029628 0 793500 -23.029628 -23.029628 0.0051741555 0.025513637 -0.06942387 0.059432699 -23.029628 0 793506 -23.029628 -23.029628 0.0041262822 0.00081834509 0.0010618027 0.010498699 -23.029628 0 Loop time of 1.52248 on 1 procs for 443 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 = -23.0295352266 -23.029628313 -23.029628313 Force two-norm initial, final = 0.0614973 1.75115e-05 Force max component initial, final = 0.053514 1.08617e-05 Final line search alpha, max atom move = 1 1.08617e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2806 | 1.2806 | 1.2806 | 0.0 | 84.11 Neigh | 0.039078 | 0.039078 | 0.039078 | 0.0 | 2.57 Comm | 0.083344 | 0.083344 | 0.083344 | 0.0 | 5.47 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.04 Other | | 0.1187 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59765 ave 59765 max 59765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59765 Ave neighs/atom = 515.216 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 : 793506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793506 -23.027797 -23.027797 8.9045808 -7.0199776 9.4505647 24.283155 -23.027797 0 793600 -23.027818 -23.027818 0.019170801 0.033454177 0.33140552 -0.3073473 -23.027818 0 793700 -23.027818 -23.027818 0.057902514 0.078278759 0.013701105 0.081727678 -23.027818 0 793800 -23.027818 -23.027818 0.00040055487 -0.0077017108 0.017942271 -0.0090388959 -23.027818 0 793900 -23.027818 -23.027818 0.00080172552 0.00058167595 0.00023394491 0.0015895557 -23.027818 0 794000 -23.027818 -23.027818 3.7656416e-05 8.1799541e-05 -0.00024437889 0.0002755486 -23.027818 0 794100 -23.027818 -23.027818 -1.2280813e-05 -1.3412658e-05 -1.5020326e-05 -8.4094549e-06 -23.027818 0 794200 -23.027818 -23.027818 -2.5966235e-07 -3.4104636e-07 -5.5048183e-08 -3.8289251e-07 -23.027818 0 794242 -23.027818 -23.027818 -6.8316864e-10 2.3160042e-09 -4.8241805e-09 4.5867041e-10 -23.027818 0 Loop time of 2.44507 on 1 procs for 736 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0277968686 -23.0278180717 -23.0278180717 Force two-norm initial, final = 0.0289983 1.61296e-11 Force max component initial, final = 0.0251262 4.9919e-12 Final line search alpha, max atom move = 0.5 2.49595e-12 Iterations, force evaluations = 736 1471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.068 | 2.068 | 2.068 | 0.0 | 84.58 Neigh | 0.023656 | 0.023656 | 0.023656 | 0.0 | 0.97 Comm | 0.080647 | 0.080647 | 0.080647 | 0.0 | 3.30 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.04 Other | | 0.2716 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59765 ave 59765 max 59765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59765 Ave neighs/atom = 515.216 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794242 -23.028067 -23.028067 -1.446211 0.036660663 -1.2564291 -3.1188644 -23.028067 0 794300 -23.028067 -23.028067 -0.024275635 0.0081125718 -0.040001939 -0.040937538 -23.028067 0 794400 -23.028067 -23.028067 -0.0016124046 0.0040089701 -0.00081603508 -0.0080301488 -23.028067 0 794500 -23.028067 -23.028067 -1.6186733e-05 0.00047429024 -0.0002104882 -0.00031236224 -23.028067 0 794573 -23.028067 -23.028067 -3.2761216e-05 -6.9969286e-05 -2.5061869e-05 -3.2524918e-06 -23.028067 0 Loop time of 1.08726 on 1 procs for 331 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 = -23.028066551 -23.0280668494 -23.0280668494 Force two-norm initial, final = 0.00358845 1.15991e-07 Force max component initial, final = 0.00322732 7.24018e-08 Final line search alpha, max atom move = 1 7.24018e-08 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93448 | 0.93448 | 0.93448 | 0.0 | 85.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019906 | 0.019906 | 0.019906 | 0.0 | 1.83 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.04 Other | | 0.1323 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794573 -23.030324 -23.030324 -11.12998 7.631027 -11.483533 -29.537433 -23.030324 0 794600 -23.030353 -23.030353 -2.7080246 -0.69440555 -2.6636552 -4.766013 -23.030353 0 794700 -23.030355 -23.030355 0.23451015 0.11913568 0.25674026 0.32765451 -23.030355 0 794800 -23.030355 -23.030355 -0.011193702 0.008051971 0.11602713 -0.15766021 -23.030355 0 794900 -23.030355 -23.030355 -0.076215408 -0.12101117 -0.093821374 -0.013813679 -23.030355 0 795000 -23.030355 -23.030355 -0.0035414188 -0.0026723055 -0.00044221748 -0.0075097334 -23.030355 0 795100 -23.030355 -23.030355 -0.00033572369 -0.00058913958 -0.00056275154 0.00014472004 -23.030355 0 795129 -23.030355 -23.030355 0.00045662416 4.4448832e-05 0.00040630977 0.00091911387 -23.030355 0 Loop time of 1.7378 on 1 procs for 556 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 = -23.0303235152 -23.0303549914 -23.0303549914 Force two-norm initial, final = 0.034993 1.09459e-06 Force max component initial, final = 0.0305643 9.51077e-07 Final line search alpha, max atom move = 1 9.51077e-07 Iterations, force evaluations = 556 1111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4766 | 1.4766 | 1.4766 | 0.0 | 84.97 Neigh | 0.01798 | 0.01798 | 0.01798 | 0.0 | 1.03 Comm | 0.03109 | 0.03109 | 0.03109 | 0.0 | 1.79 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.04 Other | | 0.2113 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 795129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795129 -23.034506 -23.034506 -21.210649 14.309015 -22.230075 -55.710887 -23.034506 0 795200 -23.034616 -23.034616 0.24708082 0.35522159 0.43794121 -0.051920335 -23.034616 0 795300 -23.034616 -23.034616 0.19954514 0.37916317 0.10576519 0.11370706 -23.034616 0 795400 -23.034616 -23.034616 -0.021582713 -0.030197607 -0.036840936 0.002290402 -23.034616 0 795500 -23.034616 -23.034616 0.0088488656 0.0085355081 0.015351584 0.0026595042 -23.034616 0 795600 -23.034616 -23.034616 0.0050033994 0.0036259809 0.010914278 0.00046993914 -23.034616 0 795657 -23.034616 -23.034616 -0.00032360338 -0.00051003728 -0.00020654908 -0.00025422378 -23.034616 0 Loop time of 1.79867 on 1 procs for 528 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 = -23.0345057785 -23.0346162365 -23.0346162365 Force two-norm initial, final = 0.0660898 7.32956e-07 Force max component initial, final = 0.0576437 5.27641e-07 Final line search alpha, max atom move = 1 5.27641e-07 Iterations, force evaluations = 528 1055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5023 | 1.5023 | 1.5023 | 0.0 | 83.53 Neigh | 0.017566 | 0.017566 | 0.017566 | 0.0 | 0.98 Comm | 0.10871 | 0.10871 | 0.10871 | 0.0 | 6.04 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.04 Other | | 0.1692 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 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 : 795657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795657 -23.040421 -23.040421 -28.196749 22.478211 -31.741189 -75.327268 -23.040421 0 795700 -23.040624 -23.040624 1.6403847 1.4878408 2.3217218 1.1115916 -23.040624 0 795800 -23.040635 -23.040635 -0.14875247 -1.6308755 0.52329821 0.66131983 -23.040635 0 795900 -23.040635 -23.040635 0.19354042 -0.12537138 0.10820288 0.59778977 -23.040635 0 796000 -23.040635 -23.040635 -0.07963095 -0.093459477 -0.20895347 0.063520095 -23.040635 0 796100 -23.040635 -23.040635 -0.0002818832 0.0018152011 6.5120622e-06 -0.0026673627 -23.040635 0 796200 -23.040635 -23.040635 0.00013448557 7.6648017e-06 8.0744736e-05 0.00031504716 -23.040635 0 796300 -23.040635 -23.040635 -4.0378227e-05 3.2047104e-06 -1.2173355e-05 -0.00011216604 -23.040635 0 796389 -23.040635 -23.040635 3.1149199e-10 -7.0301066e-09 -9.7401859e-09 1.7704768e-08 -23.040635 0 Loop time of 2.40566 on 1 procs for 732 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0404209295 -23.0406351327 -23.0406351327 Force two-norm initial, final = 0.0909363 1.45628e-09 Force max component initial, final = 0.0779305 3.44646e-10 Final line search alpha, max atom move = 0.5 1.72323e-10 Iterations, force evaluations = 732 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1077 | 2.1077 | 2.1077 | 0.0 | 87.61 Neigh | 0.033865 | 0.033865 | 0.033865 | 0.0 | 1.41 Comm | 0.058532 | 0.058532 | 0.058532 | 0.0 | 2.43 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.04 Other | | 0.2044 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 796389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796389 -23.047662 -23.047662 -34.407398 29.184656 -41.445631 -90.961218 -23.047662 0 796400 -23.047918 -23.047918 11.258282 44.643901 -0.79823665 -10.070819 -23.047918 0 796500 -23.047976 -23.047976 0.5321466 2.0260674 1.7400941 -2.1697217 -23.047976 0 796600 -23.047979 -23.047979 0.8649939 0.85747258 0.67818142 1.0593277 -23.047979 0 796700 -23.04798 -23.04798 -0.18872824 -0.29874597 0.47068762 -0.73812638 -23.04798 0 796800 -23.047981 -23.047981 -0.0065402866 0.1032921 -0.021065979 -0.10184698 -23.047981 0 796900 -23.047981 -23.047981 0.0052588478 0.015648419 0.024884142 -0.024756017 -23.047981 0 797000 -23.047981 -23.047981 0.0037023451 0.0015551365 0.0025006295 0.0070512693 -23.047981 0 797100 -23.047981 -23.047981 0.0014693675 0.0015944112 0.0013524821 0.0014612093 -23.047981 0 797200 -23.047981 -23.047981 -3.0572384e-06 -2.6887677e-06 -3.2774919e-06 -3.2054554e-06 -23.047981 0 797300 -23.047981 -23.047981 -2.9170101e-08 -2.4567266e-08 2.0932321e-08 -8.387536e-08 -23.047981 0 797400 -23.047981 -23.047981 3.421132e-09 6.6572434e-09 8.5997309e-10 2.7461795e-09 -23.047981 0 797482 -23.047981 -23.047981 -3.5096949e-10 -6.0298584e-10 -6.3668908e-11 -3.8625373e-10 -23.047981 0 Loop time of 3.63121 on 1 procs for 1093 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 = -23.0476623004 -23.0479805552 -23.0479805552 Force two-norm initial, final = 0.111579 8.63181e-13 Force max component initial, final = 0.0940884 6.23514e-13 Final line search alpha, max atom move = 1 6.23514e-13 Iterations, force evaluations = 1093 2185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1387 | 3.1387 | 3.1387 | 0.0 | 86.44 Neigh | 0.073064 | 0.073064 | 0.073064 | 0.0 | 2.01 Comm | 0.076596 | 0.076596 | 0.076596 | 0.0 | 2.11 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.01 Modify | 0.0014236 | 0.0014236 | 0.0014236 | 0.0 | 0.04 Other | | 0.3411 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 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 : 797482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797482 -23.055542 -23.055542 -38.183196 36.572592 -50.553166 -100.56901 -23.055542 0 797500 -23.055866 -23.055866 -10.585939 -20.028009 5.175388 -16.905196 -23.055866 0 797600 -23.055917 -23.055917 1.0464953 1.5870777 1.8402396 -0.28783138 -23.055917 0 797700 -23.055918 -23.055918 0.94853863 0.68525112 1.1884756 0.97188919 -23.055918 0 797800 -23.055919 -23.055919 0.20040958 0.10993876 0.48816633 0.0031236506 -23.055919 0 797900 -23.055919 -23.055919 0.0019175649 0.0027901461 -0.00063581675 0.0035983654 -23.055919 0 797932 -23.055919 -23.055919 0.003958712 0.0036995264 0.0027762214 0.0054003884 -23.055919 0 Loop time of 1.53919 on 1 procs for 450 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 = -23.0555417785 -23.0559189167 -23.0559189167 Force two-norm initial, final = 0.126349 9.53318e-06 Force max component initial, final = 0.104005 5.58519e-06 Final line search alpha, max atom move = 1 5.58519e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3185 | 1.3185 | 1.3185 | 0.0 | 85.66 Neigh | 0.03807 | 0.03807 | 0.03807 | 0.0 | 2.47 Comm | 0.027773 | 0.027773 | 0.027773 | 0.0 | 1.80 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.04 Other | | 0.1541 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 797932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797932 -23.062895 -23.062895 -33.943901 45.286732 -58.263021 -88.855415 -23.062895 0 798000 -23.063208 -23.063208 5.319564 6.3823033 5.0622668 4.514122 -23.063208 0 798100 -23.063211 -23.063211 0.76487653 1.0963384 0.74193886 0.45635232 -23.063211 0 798200 -23.063212 -23.063212 -0.16420373 0.17870118 0.19138369 -0.86269605 -23.063212 0 798300 -23.063212 -23.063212 0.14496047 -0.06465048 0.44438902 0.055142882 -23.063212 0 798400 -23.063212 -23.063212 0.0044966016 0.033010832 -0.0038256419 -0.015695385 -23.063212 0 798452 -23.063212 -23.063212 -0.00020987208 -0.00015271557 -0.00011240864 -0.00036449204 -23.063212 0 Loop time of 1.74332 on 1 procs for 520 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 = -23.0628950298 -23.0632124619 -23.0632124619 Force two-norm initial, final = 0.122851 4.61385e-07 Force max component initial, final = 0.0918698 3.76878e-07 Final line search alpha, max atom move = 1 3.76878e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.523 | 1.523 | 1.523 | 0.0 | 87.36 Neigh | 0.02828 | 0.02828 | 0.02828 | 0.0 | 1.62 Comm | 0.044356 | 0.044356 | 0.044356 | 0.0 | 2.54 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.04 Other | | 0.1469 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 23 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 : 798452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798452 -23.067918 -23.067918 -22.449844 54.992439 -62.856908 -59.485063 -23.067918 0 798500 -23.068065 -23.068065 -7.4911328 -5.3132774 -8.0428938 -9.117227 -23.068065 0 798600 -23.068069 -23.068069 -0.00056105859 0.24614209 0.0042058203 -0.25203109 -23.068069 0 798700 -23.06807 -23.06807 -0.28801282 -0.51697499 -0.429684 0.082620544 -23.06807 0 798800 -23.06807 -23.06807 0.020399209 0.034968167 0.16077651 -0.13454705 -23.06807 0 798900 -23.06807 -23.06807 0.01100737 0.024583555 0.0066701012 0.0017684527 -23.06807 0 799000 -23.06807 -23.06807 0.00023919043 -0.00021509492 0.00033540585 0.00059726035 -23.06807 0 799100 -23.06807 -23.06807 1.9892602e-06 -4.048189e-06 2.1668588e-05 -1.1652618e-05 -23.06807 0 799158 -23.06807 -23.06807 -7.0500798e-10 -3.79884e-08 8.6456242e-08 -5.0582866e-08 -23.06807 0 Loop time of 2.2341 on 1 procs for 706 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0679177821 -23.0680700224 -23.0680700224 Force two-norm initial, final = 0.107759 1.50768e-09 Force max component initial, final = 0.0649763 2.90261e-10 Final line search alpha, max atom move = 0.5 1.45131e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.877 | 1.877 | 1.877 | 0.0 | 84.02 Neigh | 0.012324 | 0.012324 | 0.012324 | 0.0 | 0.55 Comm | 0.088952 | 0.088952 | 0.088952 | 0.0 | 3.98 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.04 Other | | 0.2548 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 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 : 799158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799158 -23.068397 -23.068397 -1.5397256 62.617839 -63.118277 -4.1187389 -23.068397 0 799200 -23.068415 -23.068415 -0.051553235 -0.049284077 -0.06691595 -0.038459677 -23.068415 0 799300 -23.068415 -23.068415 -0.027756187 -0.022641236 -0.014503577 -0.046123748 -23.068415 0 799400 -23.068415 -23.068415 -0.00056065026 -0.00045413062 -0.00039856891 -0.00082925124 -23.068415 0 799500 -23.068415 -23.068415 -9.1905892e-05 -0.00012282987 -0.00010674497 -4.6142839e-05 -23.068415 0 799600 -23.068415 -23.068415 -4.3528816e-07 -7.6378383e-07 -1.2560722e-08 -5.2951992e-07 -23.068415 0 799611 -23.068415 -23.068415 2.3840492e-06 6.4093051e-07 4.9759298e-06 1.5352873e-06 -23.068415 0 Loop time of 1.43964 on 1 procs for 453 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 = -23.068396671 -23.0684151275 -23.0684151275 Force two-norm initial, final = 0.0920041 5.44065e-09 Force max component initial, final = 0.0652381 5.1444e-09 Final line search alpha, max atom move = 1 5.1444e-09 Iterations, force evaluations = 453 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2423 | 1.2423 | 1.2423 | 0.0 | 86.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042203 | 0.042203 | 0.042203 | 0.0 | 2.93 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.05 Other | | 0.1543 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799611 -23.062459 -23.062459 28.100788 66.39576 -57.683096 75.589701 -23.062459 0 799700 -23.062678 -23.062678 0.91952273 1.6070833 -0.72332933 1.8748143 -23.062678 0 799800 -23.062679 -23.062679 0.098544001 0.44715293 0.24273747 -0.3942584 -23.062679 0 799900 -23.062679 -23.062679 -0.24198914 0.64345616 -1.5310248 0.16160127 -23.062679 0 800000 -23.06268 -23.06268 -0.0056577766 -0.15684812 0.021155322 0.11871947 -23.06268 0 800100 -23.06268 -23.06268 6.4551872e-05 8.4034356e-05 -0.00026159414 0.00037121539 -23.06268 0 800200 -23.06268 -23.06268 1.5723738e-06 2.1860774e-05 -3.6076047e-05 1.8932394e-05 -23.06268 0 800204 -23.06268 -23.06268 -3.078469e-05 -0.00011383083 0.00010890662 -8.7429851e-05 -23.06268 0 Loop time of 1.95454 on 1 procs for 593 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 = -23.0624594963 -23.0626800057 -23.0626800057 Force two-norm initial, final = 0.122407 1.88178e-07 Force max component initial, final = 0.0781277 1.17645e-07 Final line search alpha, max atom move = 1 1.17645e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6558 | 1.6558 | 1.6558 | 0.0 | 84.72 Neigh | 0.0087121 | 0.0087121 | 0.0087121 | 0.0 | 0.45 Comm | 0.10684 | 0.10684 | 0.10684 | 0.0 | 5.47 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.04 Other | | 0.1823 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 800204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800204 -23.049795 -23.049795 61.108394 64.246358 -46.905617 165.98444 -23.049795 0 800300 -23.050727 -23.050727 0.15062498 0.84628404 0.14668445 -0.54109356 -23.050727 0 800400 -23.050735 -23.050735 0.15292007 0.18622968 0.4621613 -0.18963077 -23.050735 0 800500 -23.050735 -23.050735 0.023010166 0.023020914 0.066715918 -0.020706334 -23.050735 0 800600 -23.050735 -23.050735 0.00085562371 0.0012382685 0.0006619158 0.00066668679 -23.050735 0 800700 -23.050735 -23.050735 -0.00034717399 -0.00036402433 -0.00033365728 -0.00034384035 -23.050735 0 800720 -23.050735 -23.050735 -3.9649074e-06 -4.7791437e-05 3.6216342e-05 -3.1962777e-07 -23.050735 0 Loop time of 1.77699 on 1 procs for 516 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 = -23.049795404 -23.0507346161 -23.0507346161 Force two-norm initial, final = 0.197841 6.94544e-08 Force max component initial, final = 0.171583 4.94144e-08 Final line search alpha, max atom move = 1 4.94144e-08 Iterations, force evaluations = 516 1031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.404 | 1.404 | 1.404 | 0.0 | 79.01 Neigh | 0.10187 | 0.10187 | 0.10187 | 0.0 | 5.73 Comm | 0.098904 | 0.098904 | 0.098904 | 0.0 | 5.57 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.04 Other | | 0.1714 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 39 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 : 800720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800720 -23.032132 -23.032132 88.01857 53.465945 -34.566249 245.15602 -23.032132 0 800800 -23.034013 -23.034013 -6.4797906 -4.5568782 -6.0068293 -8.8756644 -23.034013 0 800900 -23.034045 -23.034045 -1.3266695 -2.5642367 -1.8813056 0.46553374 -23.034045 0 801000 -23.034046 -23.034046 0.28230188 0.061079839 0.0012658005 0.78455999 -23.034046 0 801100 -23.034046 -23.034046 -0.044729398 0.28826382 -0.26456736 -0.15788465 -23.034046 0 801200 -23.034046 -23.034046 0.080084722 0.18975451 0.0034418431 0.04705781 -23.034046 0 801300 -23.034046 -23.034046 0.0056078358 0.004185113 0.005545275 0.0070931193 -23.034046 0 801400 -23.034046 -23.034046 0.0015632998 0.0023938785 0.0019486442 0.00034737674 -23.034046 0 801500 -23.034046 -23.034046 -4.3745339e-05 -4.4385571e-05 -0.00027771553 0.00019086508 -23.034046 0 801600 -23.034046 -23.034046 -3.1171026e-07 5.9721999e-07 6.4358802e-07 -2.1759388e-06 -23.034046 0 801700 -23.034046 -23.034046 6.4385724e-08 2.0670828e-08 9.9830874e-08 7.265547e-08 -23.034046 0 801793 -23.034046 -23.034046 5.9551688e-10 1.3089078e-09 4.2093606e-10 5.6706812e-11 -23.034046 0 Loop time of 3.49512 on 1 procs for 1073 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 = -23.0321318081 -23.0340459394 -23.0340459394 Force two-norm initial, final = 0.273633 1.59712e-12 Force max component initial, final = 0.253508 1.35417e-12 Final line search alpha, max atom move = 1 1.35417e-12 Iterations, force evaluations = 1073 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8799 | 2.8799 | 2.8799 | 0.0 | 82.40 Neigh | 0.14098 | 0.14098 | 0.14098 | 0.0 | 4.03 Comm | 0.1081 | 0.1081 | 0.1081 | 0.0 | 3.09 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.01 Modify | 0.0012968 | 0.0012968 | 0.0012968 | 0.0 | 0.04 Other | | 0.3646 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 801793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801793 -23.012202 -23.012202 104.15481 38.837364 -22.872787 296.49984 -23.012202 0 801800 -23.014015 -23.014015 18.780851 2.1218318 14.777996 39.442724 -23.014015 0 801900 -23.014824 -23.014824 -1.8527983 0.01157863 -7.3685498 1.7985764 -23.014824 0 802000 -23.01484 -23.01484 -0.025323112 0.043281277 0.019446172 -0.13869679 -23.01484 0 802100 -23.014841 -23.014841 0.026261437 0.073394267 0.054495695 -0.04910565 -23.014841 0 802200 -23.014841 -23.014841 0.0049654034 0.028680526 -0.015621729 0.0018374133 -23.014841 0 802300 -23.014841 -23.014841 -0.0024747993 -0.0033575299 -0.0049390422 0.00087217414 -23.014841 0 802400 -23.014841 -23.014841 -0.0035313953 -0.0043877167 -0.0038970325 -0.0023094369 -23.014841 0 802500 -23.014841 -23.014841 0.0012983742 0.0017294352 0.0012659897 0.00089969774 -23.014841 0 802600 -23.014841 -23.014841 7.8282118e-06 -3.5887776e-06 -1.536136e-06 2.8609549e-05 -23.014841 0 Loop time of 2.75205 on 1 procs for 807 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 = -23.0122023967 -23.0148405706 -23.0148405706 Force two-norm initial, final = 0.324314 4.40693e-08 Force max component initial, final = 0.306748 2.95949e-08 Final line search alpha, max atom move = 1 2.95949e-08 Iterations, force evaluations = 807 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2741 | 2.2741 | 2.2741 | 0.0 | 82.63 Neigh | 0.1352 | 0.1352 | 0.1352 | 0.0 | 4.91 Comm | 0.12194 | 0.12194 | 0.12194 | 0.0 | 4.43 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.01 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.04 Other | | 0.2195 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 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 : 802600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802600 -22.992226 -22.992226 110.05107 25.127385 -13.673496 318.69933 -22.992226 0 802700 -22.995135 -22.995135 -0.45440544 -0.6885033 -0.1088488 -0.56586421 -22.995135 0 802800 -22.995146 -22.995146 -0.023574955 0.0067367716 -0.063686867 -0.013774769 -22.995146 0 802900 -22.995147 -22.995147 -0.0012827342 -0.0053757202 -0.0045800196 0.006107537 -22.995147 0 803000 -22.995147 -22.995147 -1.6022611e-05 -2.2734362e-05 -1.9998489e-05 -5.3349825e-06 -22.995147 0 803029 -22.995147 -22.995147 -2.573867e-07 -9.6796991e-07 1.7738168e-07 1.8428119e-08 -22.995147 0 Loop time of 1.46786 on 1 procs for 429 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9922257069 -22.9951465115 -22.9951465115 Force two-norm initial, final = 0.345802 3.6708e-09 Force max component initial, final = 0.329907 1.00277e-09 Final line search alpha, max atom move = 0.5 5.01383e-10 Iterations, force evaluations = 429 857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1608 | 1.1608 | 1.1608 | 0.0 | 79.08 Neigh | 0.13432 | 0.13432 | 0.13432 | 0.0 | 9.15 Comm | 0.039591 | 0.039591 | 0.039591 | 0.0 | 2.70 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.03 Other | | 0.1325 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 803029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803029 -22.973574 -22.973574 104.40219 8.9018405 -7.8208436 312.12558 -22.973574 0 803100 -22.976284 -22.976284 -3.0244899 -2.9272085 -3.2731845 -2.8730768 -22.976284 0 803200 -22.976333 -22.976333 0.35528584 -0.034750614 1.6174778 -0.51686966 -22.976333 0 803300 -22.976334 -22.976334 0.0038520417 0.030195283 -0.020150855 0.0015116976 -22.976334 0 803400 -22.976334 -22.976334 0.0063671685 0.007161884 0.014388775 -0.0024491531 -22.976334 0 803500 -22.976334 -22.976334 -0.0007782823 -0.00056085418 -0.00057168938 -0.0012023033 -22.976334 0 803600 -22.976334 -22.976334 8.1260949e-05 8.6171558e-05 6.6166532e-05 9.1444757e-05 -22.976334 0 803700 -22.976334 -22.976334 -1.9199535e-05 -1.6348074e-05 -2.188386e-05 -1.936667e-05 -22.976334 0 803800 -22.976334 -22.976334 -1.6407035e-07 -2.469255e-07 -2.6348749e-08 -2.1893681e-07 -22.976334 0 803900 -22.976334 -22.976334 -1.9791973e-09 -3.7668547e-09 -4.9433815e-09 2.7726443e-09 -22.976334 0 803914 -22.976334 -22.976334 -1.3607496e-10 -8.7952917e-11 -3.738276e-11 -2.8288921e-10 -22.976334 0 Loop time of 2.99017 on 1 procs for 885 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 = -22.9735736896 -22.9763337603 -22.9763337603 Force two-norm initial, final = 0.337548 4.04432e-13 Force max component initial, final = 0.323308 2.93005e-13 Final line search alpha, max atom move = 1 2.93005e-13 Iterations, force evaluations = 885 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4261 | 2.4261 | 2.4261 | 0.0 | 81.14 Neigh | 0.16273 | 0.16273 | 0.16273 | 0.0 | 5.44 Comm | 0.081093 | 0.081093 | 0.081093 | 0.0 | 2.71 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.01 Modify | 0.0011358 | 0.0011358 | 0.0011358 | 0.0 | 0.04 Other | | 0.3188 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 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 : 803914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803914 -22.956772 -22.956772 96.256674 0.097840283 -3.9845524 292.65673 -22.956772 0 804000 -22.959153 -22.959153 -0.14655864 -0.56738901 1.2216261 -1.093913 -22.959153 0 804100 -22.959167 -22.959167 -0.17198228 -0.23744426 -0.11830941 -0.16019317 -22.959167 0 804200 -22.959168 -22.959168 -0.017733293 -0.01645004 -0.069352285 0.032602446 -22.959168 0 804300 -22.959168 -22.959168 0.036907433 0.059511607 -0.04956498 0.10077567 -22.959168 0 804400 -22.959168 -22.959168 -0.0036562119 -0.020905261 0.0096444241 0.00029220073 -22.959168 0 804500 -22.959168 -22.959168 0.0013846596 -0.0059454193 0.0054976417 0.0046017564 -22.959168 0 804600 -22.959168 -22.959168 -0.0012568567 0.00099449166 -0.0059808687 0.0012158069 -22.959168 0 804700 -22.959168 -22.959168 -0.0030004139 -0.0006937464 -0.0055251244 -0.0027823708 -22.959168 0 804800 -22.959168 -22.959168 5.7819963e-05 0.00018073382 0.00012149706 -0.00012877099 -22.959168 0 804900 -22.959168 -22.959168 3.2455474e-05 -7.0665836e-06 6.5450655e-05 3.8982351e-05 -22.959168 0 805000 -22.959168 -22.959168 1.3560104e-06 -1.8008825e-06 3.014474e-06 2.8544396e-06 -22.959168 0 805100 -22.959168 -22.959168 4.4139268e-08 6.1316132e-08 -1.3845455e-07 2.0955622e-07 -22.959168 0 805112 -22.959168 -22.959168 8.3165872e-08 7.6575446e-08 7.7695113e-08 9.5227058e-08 -22.959168 0 Loop time of 3.9192 on 1 procs for 1198 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 = -22.9567718664 -22.9591677149 -22.9591677149 Force two-norm initial, final = 0.316054 1.50479e-10 Force max component initial, final = 0.303335 9.86978e-11 Final line search alpha, max atom move = 1 9.86978e-11 Iterations, force evaluations = 1198 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2913 | 3.2913 | 3.2913 | 0.0 | 83.98 Neigh | 0.081905 | 0.081905 | 0.081905 | 0.0 | 2.09 Comm | 0.1394 | 0.1394 | 0.1394 | 0.0 | 3.56 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.01 Modify | 0.0015068 | 0.0015068 | 0.0015068 | 0.0 | 0.04 Other | | 0.4047 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 35 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 : 805112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805112 -22.942056 -22.942056 86.24034 -4.791123 -1.5472605 265.0594 -22.942056 0 805200 -22.944002 -22.944002 -1.9320757 8.5390242 -4.130402 -10.204849 -22.944002 0 805300 -22.944011 -22.944011 0.87583973 -0.84372963 0.87729404 2.5939548 -22.944011 0 805400 -22.944011 -22.944011 -0.18595489 -0.32901575 -0.16284222 -0.066006717 -22.944011 0 805500 -22.944011 -22.944011 -0.0028435956 -0.0030371964 -0.0054110508 -8.2539519e-05 -22.944011 0 805600 -22.944011 -22.944011 -0.0013466522 -0.0016407629 -0.011461002 0.0090618081 -22.944011 0 805700 -22.944011 -22.944011 -0.00012333162 -0.00013960892 -0.00011577461 -0.00011461133 -22.944011 0 805800 -22.944011 -22.944011 -5.8859375e-06 -9.5364666e-06 -4.957573e-06 -3.163773e-06 -22.944011 0 805825 -22.944011 -22.944011 -1.0039939e-06 -1.7037826e-06 -3.425774e-07 -9.6562171e-07 -22.944011 0 Loop time of 2.45248 on 1 procs for 713 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9420555206 -22.9440112643 -22.9440112643 Force two-norm initial, final = 0.286021 4.09713e-09 Force max component initial, final = 0.274899 1.76819e-09 Final line search alpha, max atom move = 0.5 8.84096e-10 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0207 | 2.0207 | 2.0207 | 0.0 | 82.39 Neigh | 0.079877 | 0.079877 | 0.079877 | 0.0 | 3.26 Comm | 0.077048 | 0.077048 | 0.077048 | 0.0 | 3.14 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.04 Other | | 0.2737 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59646 ave 59646 max 59646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59646 Ave neighs/atom = 514.19 Neighbor list builds = 35 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 : 805825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805825 -22.944015 -22.944015 -0.021240135 -0.0050339076 0.0077355225 -0.066422021 -22.944015 0 805900 -22.944015 -22.944015 0.00035947119 0.00024113384 0.00037833983 0.00045893989 -22.944015 0 806000 -22.944015 -22.944015 3.7372395e-08 -4.9886364e-08 8.2477939e-08 7.9525611e-08 -22.944015 0 806100 -22.944015 -22.944015 3.2949271e-09 1.0529032e-08 4.7193139e-09 -5.3635647e-09 -22.944015 0 806101 -22.944015 -22.944015 -1.5182033e-09 -4.6279316e-09 1.4820788e-09 -1.4087572e-09 -22.944015 0 Loop time of 0.873426 on 1 procs for 276 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 = -22.9440154572 -22.9440154573 -22.9440154573 Force two-norm initial, final = 7.22735e-05 8.06066e-12 Force max component initial, final = 6.89274e-05 4.80249e-12 Final line search alpha, max atom move = 1 4.80249e-12 Iterations, force evaluations = 276 551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70733 | 0.70733 | 0.70733 | 0.0 | 80.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015671 | 0.015671 | 0.015671 | 0.0 | 1.79 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.012559 | 0.012559 | 0.012559 | 0.0 | 1.44 Other | | 0.1377 | | | 15.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59646 ave 59646 max 59646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59646 Ave neighs/atom = 514.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806101 -22.929456 -22.929456 74.63941 -8.2605804 -0.43669063 232.6155 -22.929456 0 806200 -22.930952 -22.930952 -0.78001852 -2.7752452 0.51856465 -0.083375022 -22.930952 0 806300 -22.93096 -22.93096 -0.70592069 -0.65286787 0.0063876651 -1.4712819 -22.93096 0 806400 -22.93096 -22.93096 0.0021285882 -0.023399798 0.015012142 0.014773421 -22.93096 0 806478 -22.93096 -22.93096 8.6340358e-05 7.9852172e-05 9.8900658e-05 8.0268243e-05 -22.93096 0 Loop time of 1.30937 on 1 procs for 377 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9294558378 -22.9309603841 -22.9309603841 Force two-norm initial, final = 0.250945 5.10322e-07 Force max component initial, final = 0.24139 1.03094e-07 Final line search alpha, max atom move = 0.5 5.15471e-08 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99592 | 0.99592 | 0.99592 | 0.0 | 76.06 Neigh | 0.13912 | 0.13912 | 0.13912 | 0.0 | 10.63 Comm | 0.040188 | 0.040188 | 0.040188 | 0.0 | 3.07 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.04 Other | | 0.1336 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59710 ave 59710 max 59710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59710 Ave neighs/atom = 514.741 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 : 806478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806478 -22.918854 -22.918854 62.59452 -10.631987 0.72229099 197.69326 -22.918854 0 806500 -22.919857 -22.919857 -1.0902301 -4.0975759 0.6866524 0.14023315 -22.919857 0 806600 -22.919953 -22.919953 2.364266 1.1807476 1.8537872 4.0582631 -22.919953 0 806700 -22.919954 -22.919954 -0.030342151 -0.13772144 0.11305682 -0.066361832 -22.919954 0 806800 -22.919954 -22.919954 0.0013517704 -0.00055499591 3.386692e-05 0.0045764403 -22.919954 0 806886 -22.919954 -22.919954 1.1499177e-06 1.0426765e-06 -3.059852e-06 5.4669287e-06 -22.919954 0 Loop time of 1.40609 on 1 procs for 408 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9188541037 -22.919954442 -22.919954442 Force two-norm initial, final = 0.213389 1.34665e-07 Force max component initial, final = 0.205256 2.71411e-08 Final line search alpha, max atom move = 0.5 1.35706e-08 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1366 | 1.1366 | 1.1366 | 0.0 | 80.83 Neigh | 0.074166 | 0.074166 | 0.074166 | 0.0 | 5.27 Comm | 0.078176 | 0.078176 | 0.078176 | 0.0 | 5.56 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.04 Other | | 0.1165 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59556 ave 59556 max 59556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59556 Ave neighs/atom = 513.414 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 : 806886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806886 -22.910134 -22.910134 51.206864 -10.680888 0.54032637 163.76115 -22.910134 0 806900 -22.910755 -22.910755 -34.197527 -21.138126 -64.286092 -17.168364 -22.910755 0 807000 -22.910896 -22.910896 -0.18491847 0.42141345 -0.092048553 -0.8841203 -22.910896 0 807100 -22.910897 -22.910897 -0.1300867 0.012825704 -0.034838419 -0.36824737 -22.910897 0 807200 -22.910897 -22.910897 -0.22738175 -0.29292587 -0.32494673 -0.064272647 -22.910897 0 807300 -22.910897 -22.910897 -0.0070383579 -0.053995862 0.022584734 0.010296054 -22.910897 0 807400 -22.910897 -22.910897 -0.0014439014 -0.0012872673 -0.0015848488 -0.001459588 -22.910897 0 807500 -22.910897 -22.910897 -4.7546865e-06 -1.1039011e-05 2.6849584e-05 -3.0074633e-05 -22.910897 0 807592 -22.910897 -22.910897 -2.425484e-09 -3.5608508e-08 -7.924139e-08 1.0757345e-07 -22.910897 0 Loop time of 2.35973 on 1 procs for 706 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9101337413 -22.9108969348 -22.9108969348 Force two-norm initial, final = 0.176813 1.99162e-09 Force max component initial, final = 0.170102 4.72953e-10 Final line search alpha, max atom move = 0.5 2.36476e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8547 | 1.8547 | 1.8547 | 0.0 | 78.60 Neigh | 0.10332 | 0.10332 | 0.10332 | 0.0 | 4.38 Comm | 0.10712 | 0.10712 | 0.10712 | 0.0 | 4.54 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.04 Other | | 0.2935 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59532 ave 59532 max 59532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59532 Ave neighs/atom = 513.207 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 : 807592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807592 -22.903201 -22.903201 39.668306 -11.338823 0.095584321 130.24816 -22.903201 0 807600 -22.903527 -22.903527 -29.14775 -33.412775 -57.841628 3.8111516 -22.903527 0 807700 -22.90369 -22.90369 0.053572984 -0.054209324 -0.97045899 1.1853873 -22.90369 0 807800 -22.903691 -22.903691 0.39863366 0.11049296 0.56786262 0.51754538 -22.903691 0 807900 -22.903691 -22.903691 0.16635652 0.10067221 0.24729786 0.15109949 -22.903691 0 808000 -22.903691 -22.903691 0.0022944383 0.0069458489 -0.0027168167 0.0026542829 -22.903691 0 808100 -22.903691 -22.903691 0.0031162131 -0.0020256265 0.01195481 -0.00058054386 -22.903691 0 808157 -22.903691 -22.903691 -0.00044873655 -0.0015505777 0.00056314842 -0.00035878039 -22.903691 0 Loop time of 1.9267 on 1 procs for 565 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 = -22.9032005309 -22.9036913253 -22.9036913253 Force two-norm initial, final = 0.140835 2.10396e-06 Force max component initial, final = 0.135343 1.61177e-06 Final line search alpha, max atom move = 1 1.61177e-06 Iterations, force evaluations = 565 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5653 | 1.5653 | 1.5653 | 0.0 | 81.24 Neigh | 0.073342 | 0.073342 | 0.073342 | 0.0 | 3.81 Comm | 0.10263 | 0.10263 | 0.10263 | 0.0 | 5.33 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.04 Other | | 0.1845 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 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 : 808157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808157 -22.897943 -22.897943 30.55388 -7.8816102 0.45495855 99.088291 -22.897943 0 808200 -22.898216 -22.898216 -0.71799591 -1.1422402 -3.2204165 2.2086689 -22.898216 0 808300 -22.89823 -22.89823 0.083189161 0.12328626 0.15154729 -0.025266067 -22.89823 0 808400 -22.89823 -22.89823 -0.0060883334 -0.010208317 0.00067530902 -0.0087319918 -22.89823 0 808500 -22.89823 -22.89823 -0.00012406502 -0.00018132466 -4.7275372e-05 -0.00014359503 -22.89823 0 808600 -22.89823 -22.89823 -2.9176276e-05 -4.7939508e-05 -5.4352859e-05 1.476354e-05 -22.89823 0 808700 -22.89823 -22.89823 -2.220871e-06 -2.1643176e-06 -1.878347e-06 -2.6199485e-06 -22.89823 0 808800 -22.89823 -22.89823 -1.419446e-08 -2.7646932e-08 -2.1542593e-08 6.6061451e-09 -22.89823 0 808900 -22.89823 -22.89823 1.8120009e-09 6.7890776e-10 4.8462267e-09 -8.9131747e-11 -22.89823 0 809000 -22.89823 -22.89823 -6.7144031e-11 8.2689976e-11 -2.8933539e-10 5.2133164e-12 -22.89823 0 809029 -22.89823 -22.89823 -7.9047765e-10 2.8628842e-10 4.4526772e-11 -2.7022482e-09 -22.89823 0 Loop time of 3.37264 on 1 procs for 872 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.8979428085 -22.8982298412 -22.8982298412 Force two-norm initial, final = 0.107038 3.23087e-12 Force max component initial, final = 0.102996 2.80882e-12 Final line search alpha, max atom move = 1 2.80882e-12 Iterations, force evaluations = 872 1743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8939 | 2.8939 | 2.8939 | 0.0 | 85.81 Neigh | 0.070928 | 0.070928 | 0.070928 | 0.0 | 2.10 Comm | 0.068691 | 0.068691 | 0.068691 | 0.0 | 2.04 Output | 0.015685 | 0.015685 | 0.015685 | 0.0 | 0.47 Modify | 0.016782 | 0.016782 | 0.016782 | 0.0 | 0.50 Other | | 0.3066 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59548 ave 59548 max 59548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59548 Ave neighs/atom = 513.345 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 : 809029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809029 -22.894291 -22.894291 20.355195 -6.5266992 0.5265083 67.065777 -22.894291 0 809100 -22.894428 -22.894428 -0.024960549 0.035981277 -0.29046553 0.1796026 -22.894428 0 809200 -22.894429 -22.894429 -0.01379203 -0.051742398 0.0020003374 0.0083659711 -22.894429 0 809300 -22.894429 -22.894429 0.089698252 0.041950066 0.15140089 0.0757438 -22.894429 0 809400 -22.894429 -22.894429 0.00017001546 0.00038405239 1.937763e-05 0.00010661637 -22.894429 0 809500 -22.894429 -22.894429 -0.0010331462 -0.003723967 0.00038077701 0.00024375135 -22.894429 0 809600 -22.894429 -22.894429 -0.0026380284 0.00097394773 -0.0044584274 -0.0044296054 -22.894429 0 809700 -22.894429 -22.894429 -0.00040828811 -0.0047518013 0.0038365259 -0.00030958892 -22.894429 0 809743 -22.894429 -22.894429 -2.8316969e-06 7.7448603e-05 6.1284694e-05 -0.00014722839 -22.894429 0 Loop time of 2.39311 on 1 procs for 714 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.8942911212 -22.8944294225 -22.8944294225 Force two-norm initial, final = 0.0726461 1.08364e-06 Force max component initial, final = 0.0697272 2.46252e-07 Final line search alpha, max atom move = 0.5 1.23126e-07 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.98 | 1.98 | 1.98 | 0.0 | 82.74 Neigh | 0.037742 | 0.037742 | 0.037742 | 0.0 | 1.58 Comm | 0.11386 | 0.11386 | 0.11386 | 0.0 | 4.76 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.04 Other | | 0.2603 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59532 ave 59532 max 59532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59532 Ave neighs/atom = 513.207 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 : 809743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809743 -22.892203 -22.892203 11.48037 -4.1777389 0.15947088 38.459377 -22.892203 0 809800 -22.892247 -22.892247 -0.10671168 -2.2037813 0.15708864 1.7265577 -22.892247 0 809900 -22.892248 -22.892248 -0.058583872 0.27381934 -0.039878522 -0.40969244 -22.892248 0 810000 -22.892248 -22.892248 0.085724582 0.0088473171 0.11046374 0.13786269 -22.892248 0 810100 -22.892248 -22.892248 -0.020436006 -0.016844659 -0.023267216 -0.021196142 -22.892248 0 810200 -22.892248 -22.892248 -0.0027672099 -0.0098230101 0.0023055271 -0.0007841466 -22.892248 0 810300 -22.892248 -22.892248 -0.00023765508 0.00073402279 1.0094518e-06 -0.0014479975 -22.892248 0 810400 -22.892248 -22.892248 -0.00029103358 -0.00026486068 -0.00050959364 -9.864643e-05 -22.892248 0 810449 -22.892248 -22.892248 -1.9483607e-07 2.9578261e-07 1.8351607e-06 -2.7154515e-06 -22.892248 0 Loop time of 2.2987 on 1 procs for 706 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.892202502 -22.8922483733 -22.8922483733 Force two-norm initial, final = 0.0416928 1.19879e-07 Force max component initial, final = 0.0399923 2.84491e-08 Final line search alpha, max atom move = 0.5 1.42245e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0332 | 2.0332 | 2.0332 | 0.0 | 88.45 Neigh | 0.0037327 | 0.0037327 | 0.0037327 | 0.0 | 0.16 Comm | 0.10383 | 0.10383 | 0.10383 | 0.0 | 4.52 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.04 Other | | 0.1569 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59540 ave 59540 max 59540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59540 Ave neighs/atom = 513.276 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 : 810449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810449 -22.891625 -22.891625 4.0815126 0.57618398 0.16824013 11.500114 -22.891625 0 810500 -22.891629 -22.891629 0.060794762 0.10773864 0.12146245 -0.046816801 -22.891629 0 810600 -22.891629 -22.891629 0.0050342077 0.057192659 0.0078302363 -0.049920272 -22.891629 0 810700 -22.891629 -22.891629 0.0001791209 -0.00034889536 -0.00027292686 0.0011591849 -22.891629 0 810800 -22.891629 -22.891629 4.3628335e-06 2.6203155e-06 7.5185202e-06 2.9496649e-06 -22.891629 0 810900 -22.891629 -22.891629 -5.4056358e-07 -3.0997082e-07 -1.5009743e-06 1.8925437e-07 -22.891629 0 811000 -22.891629 -22.891629 -9.9716381e-07 -2.0213723e-06 3.3943587e-07 -1.309555e-06 -22.891629 0 811100 -22.891629 -22.891629 6.9470554e-08 1.0204012e-08 1.5784508e-07 4.0362565e-08 -22.891629 0 811145 -22.891629 -22.891629 -1.6145371e-08 -7.8120771e-09 -3.8025179e-08 -2.5988557e-09 -22.891629 0 Loop time of 1.9422 on 1 procs for 696 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 = -22.891625287 -22.8916291911 -22.8916291911 Force two-norm initial, final = 0.0123716 4.10803e-11 Force max component initial, final = 0.0119596 3.95458e-11 Final line search alpha, max atom move = 1 3.95458e-11 Iterations, force evaluations = 696 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6976 | 1.6976 | 1.6976 | 0.0 | 87.41 Neigh | 0.016873 | 0.016873 | 0.016873 | 0.0 | 0.87 Comm | 0.041587 | 0.041587 | 0.041587 | 0.0 | 2.14 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.05 Other | | 0.185 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59541 ave 59541 max 59541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59541 Ave neighs/atom = 513.284 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811145 -22.892557 -22.892557 -6.1175616 0.67450387 -1.7758785 -17.25131 -22.892557 0 811200 -22.892566 -22.892566 -0.13389287 -0.19162775 -0.27376155 0.063710684 -22.892566 0 811300 -22.892566 -22.892566 0.011765451 0.021303373 -0.044238116 0.058231095 -22.892566 0 811400 -22.892566 -22.892566 0.017359939 0.026531447 -0.020485124 0.046033495 -22.892566 0 811500 -22.892566 -22.892566 2.1497601e-05 2.4030568e-05 2.4658099e-05 1.5804135e-05 -22.892566 0 811600 -22.892566 -22.892566 2.8923748e-06 2.8839683e-06 2.5809819e-06 3.2121742e-06 -22.892566 0 811700 -22.892566 -22.892566 -2.4083935e-09 -1.3765063e-08 -8.334904e-09 1.4874786e-08 -22.892566 0 811725 -22.892566 -22.892566 -2.7533445e-08 7.7065868e-09 -6.8995396e-09 -8.3407384e-08 -22.892566 0 Loop time of 1.8244 on 1 procs for 580 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.8925572253 -22.8925661841 -22.8925661841 Force two-norm initial, final = 0.0186404 8.76226e-11 Force max component initial, final = 0.0179412 8.67423e-11 Final line search alpha, max atom move = 1 8.67423e-11 Iterations, force evaluations = 580 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5423 | 1.5423 | 1.5423 | 0.0 | 84.54 Neigh | 0.002743 | 0.002743 | 0.002743 | 0.0 | 0.15 Comm | 0.079167 | 0.079167 | 0.079167 | 0.0 | 4.34 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.03 Other | | 0.1994 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811725 -22.89501 -22.89501 -13.097733 4.1978092 -0.73400395 -42.757004 -22.89501 0 811800 -22.89507 -22.89507 -0.24320206 0.027414613 -0.36467493 -0.39234587 -22.89507 0 811900 -22.89507 -22.89507 -0.019591915 0.0252441 -0.04355585 -0.040463995 -22.89507 0 812000 -22.89507 -22.89507 -0.0024837197 -0.0061229711 0.0024747188 -0.0038029066 -22.89507 0 812080 -22.89507 -22.89507 -8.112511e-08 -9.8890559e-08 -4.1212623e-08 -1.0327215e-07 -22.89507 0 Loop time of 1.13447 on 1 procs for 355 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.8950103766 -22.8950697739 -22.8950697739 Force two-norm initial, final = 0.0462903 1.00643e-08 Force max component initial, final = 0.0444647 2.13338e-09 Final line search alpha, max atom move = 0.5 1.06669e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99318 | 0.99318 | 0.99318 | 0.0 | 87.55 Neigh | 0.0079191 | 0.0079191 | 0.0079191 | 0.0 | 0.70 Comm | 0.0194 | 0.0194 | 0.0194 | 0.0 | 1.71 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.04 Other | | 0.1135 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59509 ave 59509 max 59509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59509 Ave neighs/atom = 513.009 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 : 812080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812080 -22.899047 -22.899047 -21.476675 5.2649539 -0.69575843 -68.999219 -22.899047 0 812100 -22.899184 -22.899184 5.3858143 6.9406274 2.1998247 7.0169908 -22.899184 0 812200 -22.899204 -22.899204 -0.19317516 -0.24127835 -0.29992154 -0.038325608 -22.899204 0 812300 -22.899204 -22.899204 8.2134765e-05 0.0035012351 -0.0051824515 0.0019276208 -22.899204 0 812400 -22.899204 -22.899204 -3.0261031e-07 -2.4772586e-07 1.8806966e-06 -2.5408017e-06 -22.899204 0 812500 -22.899204 -22.899204 -3.2623822e-08 2.0984738e-07 -4.8922159e-07 1.8150275e-07 -22.899204 0 812600 -22.899204 -22.899204 -3.7754928e-09 4.4865293e-10 -1.0357656e-08 -1.4174752e-09 -22.899204 0 812638 -22.899204 -22.899204 -6.2950449e-09 -1.1014558e-08 2.0209286e-10 -8.07267e-09 -22.899204 0 Loop time of 1.64359 on 1 procs for 558 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 = -22.8990472306 -22.8992042903 -22.8992042903 Force two-norm initial, final = 0.0745554 1.42982e-11 Force max component initial, final = 0.071747 1.1451e-11 Final line search alpha, max atom move = 1 1.1451e-11 Iterations, force evaluations = 558 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3524 | 1.3524 | 1.3524 | 0.0 | 82.29 Neigh | 0.032479 | 0.032479 | 0.032479 | 0.0 | 1.98 Comm | 0.065001 | 0.065001 | 0.065001 | 0.0 | 3.95 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.04 Other | | 0.1929 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59501 ave 59501 max 59501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59501 Ave neighs/atom = 512.94 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 : 812638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812638 -22.904711 -22.904711 -29.453542 7.4630503 -0.18238888 -95.641289 -22.904711 0 812700 -22.905004 -22.905004 -1.4030702 -5.3671409 2.6902031 -1.5322727 -22.905004 0 812800 -22.905014 -22.905014 -0.24188014 -0.79548547 -0.051090585 0.12093564 -22.905014 0 812900 -22.905014 -22.905014 0.088048178 0.22825428 0.11967527 -0.083785014 -22.905014 0 813000 -22.905014 -22.905014 -0.0055952532 -0.0077383481 -0.0033753675 -0.0056720441 -22.905014 0 813100 -22.905014 -22.905014 0.00034144632 0.0007895043 -0.00016521931 0.00040005398 -22.905014 0 813200 -22.905014 -22.905014 0.00016751583 -0.00010431787 0.00020252541 0.00040433995 -22.905014 0 813300 -22.905014 -22.905014 -0.00013321011 -0.00019454516 -0.00012728543 -7.7799732e-05 -22.905014 0 813344 -22.905014 -22.905014 -3.7480171e-09 2.7031883e-06 -2.1412698e-06 -5.7316255e-07 -22.905014 0 Loop time of 2.36611 on 1 procs for 706 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9047108296 -22.9050144293 -22.9050144293 Force two-norm initial, final = 0.103291 4.65576e-08 Force max component initial, final = 0.0994318 1.03661e-08 Final line search alpha, max atom move = 0.5 5.18304e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0322 | 2.0322 | 2.0322 | 0.0 | 85.89 Neigh | 0.053065 | 0.053065 | 0.053065 | 0.0 | 2.24 Comm | 0.070093 | 0.070093 | 0.070093 | 0.0 | 2.96 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.04 Other | | 0.2097 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59469 ave 59469 max 59469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59469 Ave neighs/atom = 512.664 Neighbor list builds = 25 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 : 813344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813344 -22.912084 -22.912084 -37.663104 8.5742888 -0.23172483 -121.33188 -22.912084 0 813400 -22.912569 -22.912569 -4.1047313 -0.011564102 -9.6165991 -2.6860306 -22.912569 0 813500 -22.912583 -22.912583 0.050106668 0.094273935 -0.0041460801 0.060192148 -22.912583 0 813600 -22.912583 -22.912583 0.10436349 -0.04998242 0.20252738 0.16054551 -22.912583 0 813700 -22.912583 -22.912583 -0.000717305 -0.016046627 0.030829122 -0.01693441 -22.912583 0 813800 -22.912583 -22.912583 0.00013330261 8.7972071e-05 0.00029512216 1.6813601e-05 -22.912583 0 813900 -22.912583 -22.912583 0.00011154582 4.1265538e-05 4.5705533e-05 0.00024766638 -22.912583 0 814000 -22.912583 -22.912583 2.6686057e-05 4.8059388e-05 4.5445457e-05 -1.3446674e-05 -22.912583 0 814050 -22.912583 -22.912583 -3.8522402e-10 1.2154288e-07 9.6101249e-08 -2.187998e-07 -22.912583 0 Loop time of 2.40197 on 1 procs for 706 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.912083878 -22.9125830731 -22.9125830731 Force two-norm initial, final = 0.130993 2.7751e-09 Force max component initial, final = 0.126109 6.4181e-10 Final line search alpha, max atom move = 0.5 3.20905e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0807 | 2.0807 | 2.0807 | 0.0 | 86.63 Neigh | 0.029516 | 0.029516 | 0.029516 | 0.0 | 1.23 Comm | 0.106 | 0.106 | 0.106 | 0.0 | 4.41 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.04 Other | | 0.1846 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59469 ave 59469 max 59469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59469 Ave neighs/atom = 512.664 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 : 814050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814050 -22.921273 -22.921273 -45.432109 9.8276047 0.11447263 -146.2384 -22.921273 0 814100 -22.921994 -22.921994 3.4293577 2.1998412 2.9884958 5.0997362 -22.921994 0 814200 -22.922018 -22.922018 0.089509673 0.071522282 0.10990338 0.087103358 -22.922018 0 814300 -22.922018 -22.922018 -0.0046847522 -0.022561298 -0.00071927904 0.0092263209 -22.922018 0 814400 -22.922018 -22.922018 0.00040023429 0.0030227391 -0.0025864611 0.00076442486 -22.922018 0 814414 -22.922018 -22.922018 -1.4721608e-06 5.9346135e-06 -8.651917e-06 -1.6991788e-06 -22.922018 0 Loop time of 1.1842 on 1 procs for 364 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9212734568 -22.9220176542 -22.9220176542 Force two-norm initial, final = 0.15791 1.83288e-07 Force max component initial, final = 0.151946 5.00365e-08 Final line search alpha, max atom move = 0.5 2.50183e-08 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98765 | 0.98765 | 0.98765 | 0.0 | 83.40 Neigh | 0.051799 | 0.051799 | 0.051799 | 0.0 | 4.37 Comm | 0.021726 | 0.021726 | 0.021726 | 0.0 | 1.83 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.04 Other | | 0.1225 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59533 ave 59533 max 59533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59533 Ave neighs/atom = 513.216 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 : 814414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814414 -22.932388 -22.932388 -54.340871 8.7576688 -0.44634235 -171.33394 -22.932388 0 814500 -22.933417 -22.933417 3.4764127 9.4076518 6.2352557 -5.2136695 -22.933417 0 814600 -22.933428 -22.933428 -0.52798701 0.31422665 -1.3765394 -0.52164831 -22.933428 0 814700 -22.933429 -22.933429 -0.82707625 -1.627975 -0.084565742 -0.76868805 -22.933429 0 814800 -22.93343 -22.93343 0.040611624 0.19972659 -0.031358408 -0.046533314 -22.93343 0 814900 -22.93343 -22.93343 -0.0004263825 -0.0083290593 -0.01057475 0.017624662 -22.93343 0 815000 -22.93343 -22.93343 1.3570182e-05 1.0152691e-05 1.9439892e-05 1.1117964e-05 -22.93343 0 815100 -22.93343 -22.93343 -1.9142395e-08 -1.4711714e-07 3.2139958e-07 -2.3170963e-07 -22.93343 0 815200 -22.93343 -22.93343 1.0451034e-09 1.8301146e-09 9.6574047e-10 3.3945517e-10 -22.93343 0 815215 -22.93343 -22.93343 2.2239351e-09 3.9945864e-09 7.4012808e-10 1.9370909e-09 -22.93343 0 Loop time of 2.84206 on 1 procs for 801 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9323875057 -22.9334304202 -22.9334304202 Force two-norm initial, final = 0.18488 4.87509e-12 Force max component initial, final = 0.177952 4.14674e-12 Final line search alpha, max atom move = 1 4.14674e-12 Iterations, force evaluations = 801 1601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3594 | 2.3594 | 2.3594 | 0.0 | 83.02 Neigh | 0.071279 | 0.071279 | 0.071279 | 0.0 | 2.51 Comm | 0.082879 | 0.082879 | 0.082879 | 0.0 | 2.92 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.04 Other | | 0.3273 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 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 : 815215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815215 -22.945513 -22.945513 -62.816937 6.5121069 0.30548078 -195.2684 -22.945513 0 815300 -22.946883 -22.946883 -4.1205811 -4.0571386 -0.19220501 -8.1123996 -22.946883 0 815400 -22.946898 -22.946898 -1.5623643 -1.086206 -2.495126 -1.1057608 -22.946898 0 815500 -22.946898 -22.946898 -0.012420189 -0.052300053 0.0096443287 0.0053951583 -22.946898 0 815600 -22.946898 -22.946898 0.0022739367 -0.0010415148 0.0015734883 0.0062898365 -22.946898 0 815700 -22.946898 -22.946898 0.00033053514 2.6899598e-05 0.0004177094 0.00054699641 -22.946898 0 815800 -22.946898 -22.946898 0.00046634579 6.0646202e-05 0.00042590797 0.00091248319 -22.946898 0 815823 -22.946898 -22.946898 -2.6506995e-05 7.2137396e-07 -6.1345253e-05 -1.8897105e-05 -22.946898 0 Loop time of 1.87899 on 1 procs for 608 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 = -22.9455126528 -22.9468983405 -22.9468983405 Force two-norm initial, final = 0.210621 1.08342e-07 Force max component initial, final = 0.202717 6.36557e-08 Final line search alpha, max atom move = 1 6.36557e-08 Iterations, force evaluations = 608 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6081 | 1.6081 | 1.6081 | 0.0 | 85.58 Neigh | 0.032519 | 0.032519 | 0.032519 | 0.0 | 1.73 Comm | 0.055746 | 0.055746 | 0.055746 | 0.0 | 2.97 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.0012727 | 0.0012727 | 0.0012727 | 0.0 | 0.07 Other | | 0.1811 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 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 : 815823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815823 -22.960689 -22.960689 -71.50401 2.8801088 1.409718 -218.80186 -22.960689 0 815900 -22.962429 -22.962429 0.52417838 18.298236 -8.997333 -7.7283676 -22.962429 0 816000 -22.96245 -22.96245 -0.00222352 0.081148009 -0.012173057 -0.075645512 -22.96245 0 816100 -22.962451 -22.962451 -0.0038341824 0.0047995715 0.003222645 -0.019524764 -22.962451 0 816200 -22.962451 -22.962451 -0.00029956755 -0.0015704289 0.0035659257 -0.0028941994 -22.962451 0 816300 -22.962451 -22.962451 0.00016509631 -0.00018750162 0.0003071024 0.00037568815 -22.962451 0 816400 -22.962451 -22.962451 2.1492483e-05 -1.5060399e-05 6.4292568e-05 1.524528e-05 -22.962451 0 816449 -22.962451 -22.962451 1.3877942e-07 -1.1731036e-07 2.9272859e-07 2.4092004e-07 -22.962451 0 Loop time of 1.93912 on 1 procs for 626 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 = -22.9606893154 -22.962450855 -22.962450855 Force two-norm initial, final = 0.235875 1.03807e-09 Force max component initial, final = 0.227029 3.03578e-10 Final line search alpha, max atom move = 1 3.03578e-10 Iterations, force evaluations = 626 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6007 | 1.6007 | 1.6007 | 0.0 | 82.55 Neigh | 0.088402 | 0.088402 | 0.088402 | 0.0 | 4.56 Comm | 0.072454 | 0.072454 | 0.072454 | 0.0 | 3.74 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0014162 | 0.0014162 | 0.0014162 | 0.0 | 0.07 Other | | 0.1759 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 816449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816449 -22.977837 -22.977837 -78.608562 -3.0923136 2.6852771 -235.41865 -22.977837 0 816500 -22.979861 -22.979861 -2.7749355 -5.2593406 5.5926092 -8.6580752 -22.979861 0 816600 -22.979947 -22.979947 -0.1285886 -0.36323839 -0.1714817 0.1489543 -22.979947 0 816700 -22.979948 -22.979948 0.20362487 0.87080465 -0.25133618 -0.0085938558 -22.979948 0 816800 -22.979948 -22.979948 0.15933843 0.14828047 0.28091523 0.048819605 -22.979948 0 816900 -22.979948 -22.979948 0.010870303 0.0067488797 0.0073372723 0.018524757 -22.979948 0 817000 -22.979948 -22.979948 0.0003064641 0.0031726447 -0.00020754095 -0.0020457115 -22.979948 0 817100 -22.979948 -22.979948 -0.00087752918 -0.0012424613 -0.000409118 -0.00098100821 -22.979948 0 817155 -22.979948 -22.979948 3.8039697e-08 1.2987297e-06 -2.5258452e-06 1.3412346e-06 -22.979948 0 Loop time of 1.83378 on 1 procs for 706 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9778371125 -22.9799484713 -22.9799484713 Force two-norm initial, final = 0.254058 1.26708e-07 Force max component initial, final = 0.244128 2.7301e-08 Final line search alpha, max atom move = 0.5 1.36505e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5065 | 1.5065 | 1.5065 | 0.0 | 82.15 Neigh | 0.11599 | 0.11599 | 0.11599 | 0.0 | 6.33 Comm | 0.059449 | 0.059449 | 0.059449 | 0.0 | 3.24 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.04 Other | | 0.1509 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 50 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 : 817155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817155 -22.996596 -22.996596 -83.084958 -9.662957 6.5447852 -246.1367 -22.996596 0 817200 -22.998809 -22.998809 -65.114645 -61.886089 -83.554035 -49.903811 -22.998809 0 817300 -22.998965 -22.998965 1.9136652 1.0162997 2.5878461 2.1368497 -22.998965 0 817400 -22.998965 -22.998965 -0.42290861 -0.024907801 -0.58885361 -0.65496441 -22.998965 0 817500 -22.998966 -22.998966 -0.1807998 -0.238086 -0.33823201 0.033918594 -22.998966 0 817600 -22.998966 -22.998966 -0.0050246973 -0.0060341223 -0.005844314 -0.0031956555 -22.998966 0 817700 -22.998966 -22.998966 -5.8481726e-05 -0.00027426662 -0.00034540471 0.00044422616 -22.998966 0 817800 -22.998966 -22.998966 0.00070607774 -1.3553167e-05 0.00056205609 0.0015697303 -22.998966 0 817861 -22.998966 -22.998966 -3.1673815e-07 1.2793198e-05 -6.5188939e-06 -7.2245189e-06 -22.998966 0 Loop time of 2.79187 on 1 procs for 706 steps with 116 atoms 41.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9965959517 -22.9989655493 -22.9989655493 Force two-norm initial, final = 0.266074 6.01011e-07 Force max component initial, final = 0.255083 1.20143e-07 Final line search alpha, max atom move = 0.5 6.00716e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2084 | 2.2084 | 2.2084 | 0.0 | 79.10 Neigh | 0.20632 | 0.20632 | 0.20632 | 0.0 | 7.39 Comm | 0.10519 | 0.10519 | 0.10519 | 0.0 | 3.77 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.02 Modify | 0.0020401 | 0.0020401 | 0.0020401 | 0.0 | 0.07 Other | | 0.2695 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 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 : 817861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817861 -23.01618 -23.01618 -84.756686 -19.776324 11.72436 -246.21809 -23.01618 0 817900 -23.018478 -23.018478 11.224759 24.022894 13.701874 -4.0504914 -23.018478 0 818000 -23.01861 -23.01861 0.49804905 0.78308147 0.24207881 0.46898688 -23.01861 0 818100 -23.018613 -23.018613 0.058673551 0.47587804 -0.47752694 0.17766955 -23.018613 0 818200 -23.018614 -23.018614 -0.00039091299 -0.0004117689 -0.00076486177 3.8916867e-06 -23.018614 0 818216 -23.018614 -23.018614 -8.9790526e-06 8.1622277e-06 -5.1815352e-05 1.6715967e-05 -23.018614 0 Loop time of 1.03772 on 1 procs for 355 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0161803019 -23.0186135074 -23.0186135074 Force two-norm initial, final = 0.267166 8.36715e-07 Force max component initial, final = 0.255005 2.26364e-07 Final line search alpha, max atom move = 0.5 1.13182e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81368 | 0.81368 | 0.81368 | 0.0 | 78.41 Neigh | 0.085057 | 0.085057 | 0.085057 | 0.0 | 8.20 Comm | 0.035211 | 0.035211 | 0.035211 | 0.0 | 3.39 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.0010617 | 0.0010617 | 0.0010617 | 0.0 | 0.10 Other | | 0.1026 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59834 ave 59834 max 59834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59834 Ave neighs/atom = 515.81 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 : 818216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818216 -23.035239 -23.035239 -80.808028 -32.064826 19.559498 -229.91876 -23.035239 0 818300 -23.037358 -23.037358 -5.8922584 -5.4224269 -7.1251814 -5.1291669 -23.037358 0 818400 -23.037386 -23.037386 -0.45171304 -0.78912544 -0.06268439 -0.50332929 -23.037386 0 818500 -23.037386 -23.037386 0.0063890475 0.038537935 0.012272491 -0.031643284 -23.037386 0 818600 -23.037386 -23.037386 -7.874538e-05 0.0018869417 0.0027285094 -0.0048516873 -23.037386 0 818674 -23.037386 -23.037386 3.2235305e-07 5.9881893e-06 1.7408057e-06 -6.7619359e-06 -23.037386 0 Loop time of 1.11135 on 1 procs for 458 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0352387239 -23.0373860429 -23.0373860429 Force two-norm initial, final = 0.251731 3.56942e-08 Force max component initial, final = 0.237973 7.22799e-09 Final line search alpha, max atom move = 0.5 3.61399e-09 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89072 | 0.89072 | 0.89072 | 0.0 | 80.15 Neigh | 0.080239 | 0.080239 | 0.080239 | 0.0 | 7.22 Comm | 0.038501 | 0.038501 | 0.038501 | 0.0 | 3.46 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.05 Other | | 0.1012 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 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 : 818674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818674 -23.051683 -23.051683 -69.990643 -45.753165 29.780355 -193.99912 -23.051683 0 818700 -23.053037 -23.053037 27.40377 -9.3788142 50.547386 41.042737 -23.053037 0 818800 -23.053184 -23.053184 3.6958941 4.2047331 -4.4768832 11.359832 -23.053184 0 818900 -23.053189 -23.053189 -0.43468641 -0.18898652 0.12006702 -1.2351397 -23.053189 0 819000 -23.053189 -23.053189 -0.15389351 -0.43399296 0.091277601 -0.11896516 -23.053189 0 819100 -23.053189 -23.053189 -0.14499664 -0.06640664 -0.17655374 -0.19202955 -23.053189 0 819200 -23.053189 -23.053189 -0.0013546845 -0.001351474 -0.0011821953 -0.0015303842 -23.053189 0 819227 -23.053189 -23.053189 0.00011511817 0.00050854232 -3.0740732e-06 -0.00016011375 -23.053189 0 Loop time of 1.44778 on 1 procs for 553 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 = -23.0516825427 -23.053189314 -23.053189314 Force two-norm initial, final = 0.2173 6.78889e-07 Force max component initial, final = 0.200682 5.25826e-07 Final line search alpha, max atom move = 1 5.25826e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1663 | 1.1663 | 1.1663 | 0.0 | 80.56 Neigh | 0.096824 | 0.096824 | 0.096824 | 0.0 | 6.69 Comm | 0.052212 | 0.052212 | 0.052212 | 0.0 | 3.61 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.02 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.07 Other | | 0.1312 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 819227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819227 -23.063194 -23.063194 -49.821605 -60.43846 43.111567 -132.13792 -23.063194 0 819300 -23.063882 -23.063882 2.4542422 -0.16555755 4.0498957 3.4783885 -23.063882 0 819400 -23.063889 -23.063889 0.8772361 0.82060032 0.92750753 0.88360045 -23.063889 0 819500 -23.06389 -23.06389 -0.24944135 -0.46217919 0.22699419 -0.51313905 -23.06389 0 819600 -23.06389 -23.06389 -0.048789905 -0.067011895 -0.045702443 -0.033655378 -23.06389 0 819700 -23.06389 -23.06389 0.00022241389 6.7885397e-05 0.00021404449 0.00038531178 -23.06389 0 819761 -23.06389 -23.06389 -9.8609183e-08 -4.1903712e-07 1.862661e-06 -1.7394514e-06 -23.06389 0 Loop time of 1.51528 on 1 procs for 534 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.063194487 -23.0638898159 -23.0638898159 Force two-norm initial, final = 0.162326 1.31198e-08 Force max component initial, final = 0.136628 2.50713e-09 Final line search alpha, max atom move = 0.5 1.25356e-09 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2242 | 1.2242 | 1.2242 | 0.0 | 80.79 Neigh | 0.086284 | 0.086284 | 0.086284 | 0.0 | 5.69 Comm | 0.062584 | 0.062584 | 0.062584 | 0.0 | 4.13 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.07 Other | | 0.141 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60082 ave 60082 max 60082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60082 Ave neighs/atom = 517.948 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 : 819761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819761 -23.068155 -23.068155 -20.214587 -62.570663 56.248355 -54.321453 -23.068155 0 819800 -23.068277 -23.068277 -0.63657249 -2.4821421 -1.2561006 1.8285253 -23.068277 0 819900 -23.068285 -23.068285 -0.11138559 0.14483117 -0.1642584 -0.31472953 -23.068285 0 820000 -23.068285 -23.068285 0.017811212 -0.0029661965 0.061428744 -0.0050289116 -23.068285 0 820100 -23.068285 -23.068285 0.0015941323 0.0029628776 0.00089825789 0.00092126135 -23.068285 0 820116 -23.068285 -23.068285 -8.7339024e-06 -6.0194255e-06 3.4806508e-06 -2.3662932e-05 -23.068285 0 Loop time of 1.04997 on 1 procs for 355 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0681551819 -23.0682853543 -23.0682853543 Force two-norm initial, final = 0.105036 1.54066e-06 Force max component initial, final = 0.0646772 3.14615e-07 Final line search alpha, max atom move = 0.5 1.57307e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88588 | 0.88588 | 0.88588 | 0.0 | 84.37 Neigh | 0.016734 | 0.016734 | 0.016734 | 0.0 | 1.59 Comm | 0.032324 | 0.032324 | 0.032324 | 0.0 | 3.08 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.0011723 | 0.0011723 | 0.0011723 | 0.0 | 0.11 Other | | 0.1137 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820116 -23.066813 -23.066813 6.9948353 -62.308754 64.729374 18.563886 -23.066813 0 820200 -23.066843 -23.066843 0.039727145 0.025931237 0.015501031 0.077749166 -23.066843 0 820300 -23.066843 -23.066843 0.0078025143 0.015561847 0.032373181 -0.024527485 -23.066843 0 820400 -23.066843 -23.066843 -0.0057568285 -0.0013541511 0.0028835619 -0.018799896 -23.066843 0 820500 -23.066843 -23.066843 0.010584142 -0.007109575 0.021662618 0.017199382 -23.066843 0 820600 -23.066843 -23.066843 -0.0053798446 -0.0049556046 -0.0095599786 -0.0016239505 -23.066843 0 820700 -23.066843 -23.066843 -0.00011260011 -0.001475671 0.0017768174 -0.00063894674 -23.066843 0 820800 -23.066843 -23.066843 0.0013066073 0.0015109033 0.00071584887 0.0016930698 -23.066843 0 820841 -23.066843 -23.066843 3.2897767e-07 -1.5202247e-06 -9.232042e-07 3.4303619e-06 -23.066843 0 Loop time of 2.14209 on 1 procs for 725 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0668126035 -23.0668431349 -23.0668431349 Force two-norm initial, final = 0.0950174 6.84082e-08 Force max component initial, final = 0.0669009 1.38704e-08 Final line search alpha, max atom move = 0.5 6.9352e-09 Iterations, force evaluations = 725 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8163 | 1.8163 | 1.8163 | 0.0 | 84.79 Neigh | 0.0037909 | 0.0037909 | 0.0037909 | 0.0 | 0.18 Comm | 0.082652 | 0.082652 | 0.082652 | 0.0 | 3.86 Output | 0.0063722 | 0.0063722 | 0.0063722 | 0.0 | 0.30 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.04 Other | | 0.2321 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820841 -23.061118 -23.061118 27.46855 -56.360796 66.730708 72.035737 -23.061118 0 820900 -23.061311 -23.061311 0.83430999 0.19665651 2.7140712 -0.40779771 -23.061311 0 821000 -23.061318 -23.061318 -0.76850488 -2.0687616 -0.50106908 0.26431607 -23.061318 0 821100 -23.061319 -23.061319 -0.011553016 -0.82480249 0.10914721 0.68099623 -23.061319 0 821200 -23.061319 -23.061319 0.031913278 -0.17506105 0.38161806 -0.11081718 -23.061319 0 821300 -23.061319 -23.061319 -0.0020353088 -0.0027656498 0.001254133 -0.0045944097 -23.061319 0 821400 -23.061319 -23.061319 2.6049271e-05 -5.7063782e-05 3.9159004e-05 9.6052592e-05 -23.061319 0 821500 -23.061319 -23.061319 -1.3121451e-08 4.9146497e-09 8.0710522e-08 -1.2498952e-07 -23.061319 0 821600 -23.061319 -23.061319 -4.4933822e-10 8.0062704e-10 -2.0702765e-09 -7.8365209e-11 -23.061319 0 821617 -23.061319 -23.061319 2.5760741e-10 1.3247777e-10 1.6875826e-10 4.715862e-10 -23.061319 0 Loop time of 2.55536 on 1 procs for 776 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 = -23.0611176889 -23.0613187298 -23.0613187298 Force two-norm initial, final = 0.119386 2.00405e-12 Force max component initial, final = 0.0744552 4.87403e-13 Final line search alpha, max atom move = 1 4.87403e-13 Iterations, force evaluations = 776 1551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1907 | 2.1907 | 2.1907 | 0.0 | 85.73 Neigh | 0.014655 | 0.014655 | 0.014655 | 0.0 | 0.57 Comm | 0.08322 | 0.08322 | 0.08322 | 0.0 | 3.26 Output | 0.0064514 | 0.0064514 | 0.0064514 | 0.0 | 0.25 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.03 Other | | 0.2594 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 821617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821617 -23.053432 -23.053432 39.533783 -45.944495 62.994229 101.55161 -23.053432 0 821700 -23.053794 -23.053794 1.3120154 0.20698716 2.7078793 1.0211798 -23.053794 0 821800 -23.053796 -23.053796 0.029420793 -0.4096011 0.005229254 0.49263423 -23.053796 0 821900 -23.053797 -23.053797 0.011701444 0.11603475 -0.095439993 0.014509578 -23.053797 0 822000 -23.053797 -23.053797 0.0086171969 0.050801406 -0.046576456 0.021626641 -23.053797 0 822100 -23.053797 -23.053797 -0.0020437187 0.01249511 -0.012120275 -0.0065059904 -23.053797 0 822200 -23.053797 -23.053797 -0.0018092122 0.0066659192 -0.0062983784 -0.0057951773 -23.053797 0 822300 -23.053797 -23.053797 -0.002892091 0.0016778816 -0.0022812116 -0.008072943 -23.053797 0 822400 -23.053797 -23.053797 0.0011308034 0.00074419788 0.0016896652 0.00095854715 -23.053797 0 822500 -23.053797 -23.053797 -0.0029440619 -0.0032154597 -0.0032110938 -0.0024056321 -23.053797 0 822600 -23.053797 -23.053797 0.00046711306 0.00065518722 0.0003030878 0.00044306415 -23.053797 0 822700 -23.053797 -23.053797 0.00038135619 0.00068176949 0.00014808386 0.00031421521 -23.053797 0 822800 -23.053797 -23.053797 7.6760699e-05 5.739907e-05 8.3017007e-05 8.986602e-05 -23.053797 0 822900 -23.053797 -23.053797 1.3276422e-05 9.2490826e-06 1.1253865e-05 1.9326319e-05 -23.053797 0 823000 -23.053797 -23.053797 3.8082629e-06 4.669815e-06 4.441608e-06 2.3133658e-06 -23.053797 0 823100 -23.053797 -23.053797 5.9356036e-07 7.0521602e-07 2.432364e-06 -1.3568989e-06 -23.053797 0 823200 -23.053797 -23.053797 -1.9049473e-08 -1.8504427e-08 -2.4062847e-08 -1.4581144e-08 -23.053797 0 823269 -23.053797 -23.053797 -6.0556973e-09 1.6466352e-09 -3.1396438e-09 -1.6674083e-08 -23.053797 0 Loop time of 5.22267 on 1 procs for 1652 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0534320063 -23.0537966798 -23.0537966798 Force two-norm initial, final = 0.13633 1.77385e-11 Force max component initial, final = 0.104978 1.72358e-11 Final line search alpha, max atom move = 1 1.72358e-11 Iterations, force evaluations = 1652 3300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4936 | 4.4936 | 4.4936 | 0.0 | 86.04 Neigh | 0.041667 | 0.041667 | 0.041667 | 0.0 | 0.80 Comm | 0.20491 | 0.20491 | 0.20491 | 0.0 | 3.92 Output | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.01 Modify | 0.0026517 | 0.0026517 | 0.0026517 | 0.0 | 0.05 Other | | 0.4794 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 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 : 823269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823269 -23.045574 -23.045574 42.651613 -37.481179 55.568183 109.86784 -23.045574 0 823300 -23.045943 -23.045943 -2.2065064 -2.1124691 -2.0028248 -2.5042253 -23.045943 0 823400 -23.045973 -23.045973 0.56209426 -0.081063958 1.7862919 -0.018945187 -23.045973 0 823500 -23.045973 -23.045973 -0.040620715 0.014269874 0.01499768 -0.1511297 -23.045973 0 823600 -23.045973 -23.045973 0.0024972236 0.018837648 -0.023416783 0.012070806 -23.045973 0 823700 -23.045973 -23.045973 0.0092156128 0.023290915 0.022394494 -0.018038571 -23.045973 0 823800 -23.045973 -23.045973 0.00021667289 0.00026586898 0.00024353235 0.00014061735 -23.045973 0 823900 -23.045973 -23.045973 9.8196758e-06 5.3746765e-06 4.8498758e-06 1.9234475e-05 -23.045973 0 824000 -23.045973 -23.045973 -1.2191864e-08 -3.2679189e-08 8.2637411e-09 -1.2160144e-08 -23.045973 0 824017 -23.045973 -23.045973 1.1016953e-09 1.8198128e-10 -7.3579806e-08 7.6702911e-08 -23.045973 0 Loop time of 2.30888 on 1 procs for 748 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 = -23.0455738335 -23.0459732143 -23.0459732143 Force two-norm initial, final = 0.137425 1.10497e-10 Force max component initial, final = 0.113599 7.93042e-11 Final line search alpha, max atom move = 1 7.93042e-11 Iterations, force evaluations = 748 1495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0365 | 2.0365 | 2.0365 | 0.0 | 88.20 Neigh | 0.029862 | 0.029862 | 0.029862 | 0.0 | 1.29 Comm | 0.039706 | 0.039706 | 0.039706 | 0.0 | 1.72 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.04 Other | | 0.2018 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59858 ave 59858 max 59858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59858 Ave neighs/atom = 516.017 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 : 824017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824017 -23.038624 -23.038624 36.588839 -29.910785 43.888702 95.788601 -23.038624 0 824100 -23.038938 -23.038938 -5.8005359 -4.4956187 -7.9300812 -4.9759077 -23.038938 0 824200 -23.038941 -23.038941 0.063304948 0.053029659 0.17862532 -0.041740129 -23.038941 0 824300 -23.038941 -23.038941 -0.049366205 -0.037959119 -0.034396811 -0.075742685 -23.038941 0 824400 -23.038941 -23.038941 -0.0023422823 -0.0022861395 -0.0076477415 0.002907034 -23.038941 0 824500 -23.038941 -23.038941 0.002407495 0.00065075701 0.002513187 0.004058541 -23.038941 0 824600 -23.038941 -23.038941 6.3160331e-05 -9.271104e-06 0.00017926614 1.9485953e-05 -23.038941 0 824700 -23.038941 -23.038941 -3.9561287e-06 1.002964e-05 -1.3841229e-05 -8.0567973e-06 -23.038941 0 824800 -23.038941 -23.038941 -6.0400151e-07 -3.507926e-06 -1.9805411e-06 3.6764625e-06 -23.038941 0 824900 -23.038941 -23.038941 -2.7644608e-06 -3.0618627e-06 -4.9724417e-06 -2.5907798e-07 -23.038941 0 825000 -23.038941 -23.038941 -3.9239423e-07 -3.7944378e-07 -2.6529765e-07 -5.3244127e-07 -23.038941 0 825074 -23.038941 -23.038941 1.5454587e-09 -6.6563199e-08 6.5226839e-08 5.9727361e-09 -23.038941 0 Loop time of 3.42893 on 1 procs for 1057 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0386242973 -23.0389413039 -23.0389413039 Force two-norm initial, final = 0.117366 2.39068e-10 Force max component initial, final = 0.0990654 6.88618e-11 Final line search alpha, max atom move = 0.5 3.44309e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9432 | 2.9432 | 2.9432 | 0.0 | 85.83 Neigh | 0.048503 | 0.048503 | 0.048503 | 0.0 | 1.41 Comm | 0.074839 | 0.074839 | 0.074839 | 0.0 | 2.18 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0012703 | 0.0012703 | 0.0012703 | 0.0 | 0.04 Other | | 0.3608 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 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 : 825074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825074 -23.033152 -23.033152 29.175742 -21.362171 32.560769 76.328627 -23.033152 0 825100 -23.033331 -23.033331 -1.2954573 1.453131 0.71948626 -6.058989 -23.033331 0 825200 -23.033352 -23.033352 0.040602789 0.17014252 0.15581429 -0.20414845 -23.033352 0 825300 -23.033352 -23.033352 -0.05245362 -0.058439712 0.0417321 -0.14065325 -23.033352 0 825400 -23.033352 -23.033352 -0.0056275365 -0.0056433686 -0.0052195141 -0.0060197267 -23.033352 0 825500 -23.033352 -23.033352 -1.9813554e-05 -0.00014375236 7.1815161e-05 1.2496537e-05 -23.033352 0 825600 -23.033352 -23.033352 8.9260928e-05 0.00010612671 8.0311728e-05 8.1344343e-05 -23.033352 0 825700 -23.033352 -23.033352 -9.3754162e-06 -1.9199038e-05 -1.9151435e-06 -7.0120674e-06 -23.033352 0 825780 -23.033352 -23.033352 -2.9274851e-09 -2.6345526e-08 -2.2484603e-08 4.0047673e-08 -23.033352 0 Loop time of 2.33685 on 1 procs for 706 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0331516651 -23.0333520783 -23.0333520783 Force two-norm initial, final = 0.0919083 3.66782e-10 Force max component initial, final = 0.0789562 6.76031e-11 Final line search alpha, max atom move = 0.5 3.38016e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0755 | 2.0755 | 2.0755 | 0.0 | 88.82 Neigh | 0.0347 | 0.0347 | 0.0347 | 0.0 | 1.48 Comm | 0.042184 | 0.042184 | 0.042184 | 0.0 | 1.81 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.03 Other | | 0.1835 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 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 : 825780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825780 -23.029482 -23.029482 19.67016 -13.067293 20.654459 51.423316 -23.029482 0 825800 -23.029563 -23.029563 1.0307506 1.337166 -2.1138424 3.8689283 -23.029563 0 825900 -23.029574 -23.029574 0.10459966 1.7767298 -0.51540624 -0.94752461 -23.029574 0 826000 -23.029574 -23.029574 -0.1149109 -0.12456292 0.008691204 -0.22886097 -23.029574 0 826100 -23.029574 -23.029574 -0.047113859 -0.034582103 -0.07729224 -0.029467235 -23.029574 0 826200 -23.029574 -23.029574 0.0019360768 0.04101994 0.0019817874 -0.037193497 -23.029574 0 826300 -23.029574 -23.029574 0.0022061496 0.0053441476 -0.0021558504 0.0034301517 -23.029574 0 826400 -23.029574 -23.029574 0.0031593927 0.003078789 -0.00059385985 0.006993249 -23.029574 0 826500 -23.029574 -23.029574 -0.00098009323 0.00067691141 -0.0032348952 -0.0003822959 -23.029574 0 826600 -23.029574 -23.029574 -0.00088734067 -0.00056679428 -0.00056579882 -0.0015294289 -23.029574 0 826683 -23.029574 -23.029574 -0.00087322835 -0.00060801186 -0.0013853443 -0.00062632886 -23.029574 0 Loop time of 2.6698 on 1 procs for 903 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0294821093 -23.029574119 -23.029574119 Force two-norm initial, final = 0.0611312 1.73173e-06 Force max component initial, final = 0.0532026 1.43342e-06 Final line search alpha, max atom move = 1 1.43342e-06 Iterations, force evaluations = 903 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2674 | 2.2674 | 2.2674 | 0.0 | 84.93 Neigh | 0.019683 | 0.019683 | 0.019683 | 0.0 | 0.74 Comm | 0.12427 | 0.12427 | 0.12427 | 0.0 | 4.65 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.04 Other | | 0.2572 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 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 : 826683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826683 -23.027767 -23.027767 8.7787938 -6.9362412 9.3189321 23.95369 -23.027767 0 826700 -23.027785 -23.027785 -2.0425561 -0.2679736 -4.6896782 -1.1700165 -23.027785 0 826800 -23.027788 -23.027788 0.304679 0.082756175 -0.38163781 1.2129186 -23.027788 0 826900 -23.027788 -23.027788 0.046054416 0.080001697 0.076815934 -0.018654383 -23.027788 0 827000 -23.027788 -23.027788 0.012043729 0.016119045 -0.023872284 0.043884425 -23.027788 0 827100 -23.027788 -23.027788 -0.0015164163 -0.0031554357 -0.0025706094 0.0011767962 -23.027788 0 827200 -23.027788 -23.027788 0.00046306116 -0.00051786091 0.00041480544 0.0014922389 -23.027788 0 827300 -23.027788 -23.027788 0.00055588102 0.00061335761 0.00098328471 7.1000736e-05 -23.027788 0 827400 -23.027788 -23.027788 2.348265e-08 -1.4128495e-06 1.7611478e-06 -2.7785039e-07 -23.027788 0 827415 -23.027788 -23.027788 6.5720516e-09 -7.0476329e-08 8.5178033e-08 5.01445e-09 -23.027788 0 Loop time of 1.92605 on 1 procs for 732 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0277670022 -23.0277876564 -23.0277876564 Force two-norm initial, final = 0.0286081 1.62327e-09 Force max component initial, final = 0.0247854 3.02309e-10 Final line search alpha, max atom move = 0.5 1.51155e-10 Iterations, force evaluations = 732 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6059 | 1.6059 | 1.6059 | 0.0 | 83.38 Neigh | 0.0081825 | 0.0081825 | 0.0081825 | 0.0 | 0.42 Comm | 0.063153 | 0.063153 | 0.063153 | 0.0 | 3.28 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.05 Other | | 0.2477 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 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 : 827415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827415 -23.02806 -23.02806 -1.5660132 0.11791651 -1.3792906 -3.4366655 -23.02806 0 827500 -23.02806 -23.02806 -0.0053385816 0.069384602 0.032215435 -0.11761578 -23.02806 0 827600 -23.02806 -23.02806 0.0034166623 -0.0035642388 0.016139251 -0.002325025 -23.02806 0 827647 -23.02806 -23.02806 0.0042700471 0.0053592065 0.0093338155 -0.0018828808 -23.02806 0 Loop time of 0.777479 on 1 procs for 232 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 = -23.0280601056 -23.0280604732 -23.0280604732 Force two-norm initial, final = 0.00395662 1.2057e-05 Force max component initial, final = 0.00355618 9.65832e-06 Final line search alpha, max atom move = 1 9.65832e-06 Iterations, force evaluations = 232 463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6491 | 0.6491 | 0.6491 | 0.0 | 83.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046245 | 0.046245 | 0.046245 | 0.0 | 5.95 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.07 Other | | 0.08149 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827647 -23.03034 -23.03034 -11.239544 7.715692 -11.591462 -29.842861 -23.03034 0 827700 -23.030371 -23.030371 -0.008961256 0.3399897 -1.0772146 0.71034114 -23.030371 0 827800 -23.030372 -23.030372 0.40975971 0.50395099 0.45181624 0.27351189 -23.030372 0 827900 -23.030372 -23.030372 0.051452428 0.054709344 0.25700564 -0.1573577 -23.030372 0 828000 -23.030372 -23.030372 0.0043493181 0.035604204 -0.033701591 0.011145341 -23.030372 0 828070 -23.030372 -23.030372 2.1304885e-06 -1.6760802e-05 -7.0423483e-06 3.0194616e-05 -23.030372 0 Loop time of 1.32655 on 1 procs for 423 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0303399319 -23.0303720565 -23.0303720565 Force two-norm initial, final = 0.0353523 2.42331e-07 Force max component initial, final = 0.0308804 6.39353e-08 Final line search alpha, max atom move = 0.5 3.19676e-08 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.128 | 1.128 | 1.128 | 0.0 | 85.03 Neigh | 0.0060523 | 0.0060523 | 0.0060523 | 0.0 | 0.46 Comm | 0.036545 | 0.036545 | 0.036545 | 0.0 | 2.75 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.04 Other | | 0.1553 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828070 -23.034544 -23.034544 -21.314287 14.387297 -22.343283 -55.986873 -23.034544 0 828100 -23.034648 -23.034648 -0.96651716 0.33909413 -2.3141021 -0.92454355 -23.034648 0 828200 -23.034655 -23.034655 -0.1373059 -0.10393019 -0.18585763 -0.12212989 -23.034655 0 828300 -23.034656 -23.034656 -0.026134393 -0.03964611 -0.018018347 -0.020738722 -23.034656 0 828400 -23.034656 -23.034656 -0.0029636827 -0.0040588097 -0.015155322 0.010323084 -23.034656 0 828500 -23.034656 -23.034656 -0.00038018097 -9.5360149e-05 -0.00013097122 -0.00091421155 -23.034656 0 828600 -23.034656 -23.034656 7.6577076e-06 2.7282815e-05 1.7061621e-05 -2.1371313e-05 -23.034656 0 828692 -23.034656 -23.034656 -3.0947406e-06 2.6784641e-06 2.6143997e-06 -1.4577085e-05 -23.034656 0 Loop time of 2.00729 on 1 procs for 622 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 = -23.0345439128 -23.0346555024 -23.0346555024 Force two-norm initial, final = 0.0664205 1.66992e-08 Force max component initial, final = 0.0579293 1.50831e-08 Final line search alpha, max atom move = 1 1.50831e-08 Iterations, force evaluations = 622 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6141 | 1.6141 | 1.6141 | 0.0 | 80.41 Neigh | 0.01213 | 0.01213 | 0.01213 | 0.0 | 0.60 Comm | 0.063072 | 0.063072 | 0.063072 | 0.0 | 3.14 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.04 Other | | 0.3171 | | | 15.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 828692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828692 -23.040477 -23.040477 -28.280057 22.559745 -31.848415 -75.551499 -23.040477 0 828700 -23.040625 -23.040625 3.3219408 4.5046267 4.374058 1.0871378 -23.040625 0 828800 -23.040693 -23.040693 -0.076402744 0.10664419 -0.36232204 0.026469613 -23.040693 0 828900 -23.040693 -23.040693 0.026951974 0.36536562 -0.36753303 0.083023331 -23.040693 0 829000 -23.040693 -23.040693 0.019242634 0.042259041 0.00048100063 0.01498786 -23.040693 0 829089 -23.040693 -23.040693 -0.00012351952 -6.5608031e-05 -6.2000986e-05 -0.00024294955 -23.040693 0 Loop time of 1.22628 on 1 procs for 397 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0404774739 -23.0406929967 -23.0406929967 Force two-norm initial, final = 0.0912158 3.98997e-07 Force max component initial, final = 0.0781624 2.51354e-07 Final line search alpha, max atom move = 0.5 1.25677e-07 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0059 | 1.0059 | 1.0059 | 0.0 | 82.03 Neigh | 0.063056 | 0.063056 | 0.063056 | 0.0 | 5.14 Comm | 0.032587 | 0.032587 | 0.032587 | 0.0 | 2.66 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.04 Other | | 0.1241 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829089 -23.047731 -23.047731 -34.459737 29.270234 -41.545603 -91.103843 -23.047731 0 829100 -23.047988 -23.047988 11.383401 44.935402 -0.85201533 -9.9331847 -23.047988 0 829200 -23.04805 -23.04805 0.59703168 -1.3894311 0.92940296 2.2511232 -23.04805 0 829300 -23.048051 -23.048051 -0.0022740521 -0.0070931998 0.021725017 -0.021453973 -23.048051 0 829400 -23.048051 -23.048051 0.00033040087 0.00018861945 -0.00015072623 0.00095330939 -23.048051 0 829470 -23.048051 -23.048051 8.742356e-05 6.7928537e-05 0.00015304182 4.1300328e-05 -23.048051 0 Loop time of 1.18538 on 1 procs for 381 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 = -23.0477313305 -23.0480506491 -23.0480506491 Force two-norm initial, final = 0.111779 2.42433e-07 Force max component initial, final = 0.0942357 1.5828e-07 Final line search alpha, max atom move = 1 1.5828e-07 Iterations, force evaluations = 381 761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9929 | 0.9929 | 0.9929 | 0.0 | 83.76 Neigh | 0.060498 | 0.060498 | 0.060498 | 0.0 | 5.10 Comm | 0.031469 | 0.031469 | 0.031469 | 0.0 | 2.65 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.08 Other | | 0.09947 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 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 : 829470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829470 -23.055613 -23.055613 -38.186178 36.66352 -50.639363 -100.58269 -23.055613 0 829500 -23.055954 -23.055954 4.3037236 4.3142197 3.1123763 5.4845747 -23.055954 0 829600 -23.055991 -23.055991 0.11456201 0.097482233 -0.13897717 0.38518098 -23.055991 0 829700 -23.055991 -23.055991 0.13825119 0.15071338 0.16715641 0.096883773 -23.055991 0 829800 -23.055991 -23.055991 -0.054351473 -0.076903821 -0.045288747 -0.040861851 -23.055991 0 829900 -23.055991 -23.055991 -1.0021139e-05 2.8208967e-05 2.362784e-05 -8.1900223e-05 -23.055991 0 829970 -23.055991 -23.055991 6.4650275e-09 7.2012562e-09 -1.6645132e-08 2.8838959e-08 -23.055991 0 Loop time of 1.57078 on 1 procs for 500 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0556133637 -23.055990679 -23.055990679 Force two-norm initial, final = 0.126427 2.53237e-10 Force max component initial, final = 0.104019 5.88779e-11 Final line search alpha, max atom move = 0.5 2.9439e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3358 | 1.3358 | 1.3358 | 0.0 | 85.04 Neigh | 0.045825 | 0.045825 | 0.045825 | 0.0 | 2.92 Comm | 0.04246 | 0.04246 | 0.04246 | 0.0 | 2.70 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.04 Other | | 0.146 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 829970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829970 -23.062953 -23.062953 -33.875779 45.376721 -58.327544 -88.676515 -23.062953 0 830000 -23.063233 -23.063233 -2.8234564 -8.40871 5.6451197 -5.7067789 -23.063233 0 830100 -23.063268 -23.063268 1.2863136 5.0099071 -0.65372341 -0.49724297 -23.063268 0 830200 -23.063269 -23.063269 0.16025736 0.22691471 0.14914387 0.10471348 -23.063269 0 830300 -23.063269 -23.063269 -0.030154818 0.069388464 -0.023888012 -0.13596491 -23.063269 0 830400 -23.063269 -23.063269 4.3876831e-05 7.3513258e-05 4.8960905e-06 5.3221144e-05 -23.063269 0 830500 -23.063269 -23.063269 -5.0194526e-07 1.1359612e-07 -4.3649325e-07 -1.1829387e-06 -23.063269 0 830600 -23.063269 -23.063269 5.2354634e-08 1.377569e-08 8.4066069e-08 5.9222142e-08 -23.063269 0 830654 -23.063269 -23.063269 9.036967e-09 1.6549908e-09 1.7546833e-08 7.9090775e-09 -23.063269 0 Loop time of 1.16102 on 1 procs for 684 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 = -23.0629526147 -23.0632687865 -23.0632687865 Force two-norm initial, final = 0.122768 2.45047e-11 Force max component initial, final = 0.0916846 1.81414e-11 Final line search alpha, max atom move = 1 1.81414e-11 Iterations, force evaluations = 684 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97361 | 0.97361 | 0.97361 | 0.0 | 83.86 Neigh | 0.036855 | 0.036855 | 0.036855 | 0.0 | 3.17 Comm | 0.038859 | 0.038859 | 0.038859 | 0.0 | 3.35 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.06 Other | | 0.1107 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 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 : 830654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830654 -23.067938 -23.067938 -22.275674 55.079679 -62.87562 -59.031082 -23.067938 0 830700 -23.068084 -23.068084 2.3219371 1.3229545 3.8491397 1.7937169 -23.068084 0 830800 -23.068088 -23.068088 -0.020749666 -0.07198587 -0.018911693 0.028648564 -23.068088 0 830900 -23.068088 -23.068088 -0.0063500111 -0.0047471299 -0.021743074 0.0074401707 -23.068088 0 831000 -23.068088 -23.068088 -0.0003900438 -0.00022779889 -0.0016209676 0.0006786351 -23.068088 0 831100 -23.068088 -23.068088 3.7291857e-06 -6.2832171e-05 -1.77243e-05 9.1744028e-05 -23.068088 0 831200 -23.068088 -23.068088 3.5086806e-06 2.2505894e-06 3.6301781e-06 4.6452742e-06 -23.068088 0 831300 -23.068088 -23.068088 4.9414384e-07 3.5215269e-07 1.0734544e-06 5.6824408e-08 -23.068088 0 831398 -23.068088 -23.068088 -2.5659659e-10 3.1057427e-09 4.2468817e-10 -4.3002207e-09 -23.068088 0 Loop time of 2.24292 on 1 procs for 744 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0679381657 -23.0680883463 -23.0680883463 Force two-norm initial, final = 0.107525 3.98782e-11 Force max component initial, final = 0.0649955 9.34278e-12 Final line search alpha, max atom move = 0.5 4.67139e-12 Iterations, force evaluations = 744 1487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8276 | 1.8276 | 1.8276 | 0.0 | 81.48 Neigh | 0.012212 | 0.012212 | 0.012212 | 0.0 | 0.54 Comm | 0.097823 | 0.097823 | 0.097823 | 0.0 | 4.36 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.04 Other | | 0.3042 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 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 : 831398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831398 -23.068355 -23.068355 -1.2554014 62.675473 -63.076875 -3.3648022 -23.068355 0 831400 -23.068373 -23.068373 -1.4133387 -0.79007258 -2.0131643 -1.4367792 -23.068373 0 831500 -23.068373 -23.068373 -0.014895574 0.0068970767 -0.042192329 -0.0093914696 -23.068373 0 831600 -23.068373 -23.068373 -0.0099239978 -0.019828692 -0.004958923 -0.0049843784 -23.068373 0 831700 -23.068373 -23.068373 -0.00090427727 -0.00032042893 -0.0011705557 -0.0012218472 -23.068373 0 831765 -23.068373 -23.068373 -4.2484415e-06 -2.0641046e-06 -3.2289706e-06 -7.4522492e-06 -23.068373 0 Loop time of 1.10684 on 1 procs for 367 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0683551154 -23.0683733517 -23.0683733517 Force two-norm initial, final = 0.0919796 1.48393e-07 Force max component initial, final = 0.0651953 2.95733e-08 Final line search alpha, max atom move = 0.5 1.47867e-08 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93433 | 0.93433 | 0.93433 | 0.0 | 84.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019164 | 0.019164 | 0.019164 | 0.0 | 1.73 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.01 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.04 Other | | 0.1528 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831765 -23.062342 -23.062342 28.458348 66.390849 -57.577327 76.561521 -23.062342 0 831800 -23.062556 -23.062556 -0.41718343 -0.91925324 -0.96257626 0.63027921 -23.062556 0 831900 -23.062567 -23.062567 -0.040950734 -0.082588125 -0.0034821597 -0.036781919 -23.062567 0 832000 -23.062567 -23.062567 -0.032953053 -0.015949535 -0.042205601 -0.040704022 -23.062567 0 832100 -23.062567 -23.062567 -0.0027548006 -0.0059424002 -0.0027793838 0.00045738224 -23.062567 0 832196 -23.062567 -23.062567 -8.8137427e-07 3.9923766e-06 7.7032697e-07 -7.4068264e-06 -23.062567 0 Loop time of 1.25429 on 1 procs for 431 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0623418397 -23.0625674623 -23.0625674623 Force two-norm initial, final = 0.123059 6.40985e-08 Force max component initial, final = 0.0791322 1.1237e-08 Final line search alpha, max atom move = 0.5 5.61849e-09 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0477 | 1.0477 | 1.0477 | 0.0 | 83.53 Neigh | 0.0077772 | 0.0077772 | 0.0077772 | 0.0 | 0.62 Comm | 0.023218 | 0.023218 | 0.023218 | 0.0 | 1.85 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.04 Other | | 0.1749 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 832196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832196 -23.04961 -23.04961 61.451388 64.156666 -46.758137 166.95564 -23.04961 0 832200 -23.049871 -23.049871 -139.79239 -201.40069 -236.05437 18.077897 -23.049871 0 832300 -23.050557 -23.050557 0.83013376 1.1169814 0.3669752 1.0064447 -23.050557 0 832400 -23.05056 -23.05056 -0.047561362 0.05497889 -0.036954073 -0.1607089 -23.05056 0 832500 -23.05056 -23.05056 -0.10753443 -0.10715361 -0.060918038 -0.15453163 -23.05056 0 832600 -23.05056 -23.05056 -0.043349577 -0.012995747 -0.083485476 -0.033567507 -23.05056 0 832700 -23.05056 -23.05056 0.00045355308 -0.0011700257 0.0028477887 -0.00031710377 -23.05056 0 832734 -23.05056 -23.05056 0.00038029213 0.00061411983 0.0015282268 -0.0010014703 -23.05056 0 Loop time of 1.13831 on 1 procs for 538 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 = -23.0496104686 -23.0505598172 -23.0505598172 Force two-norm initial, final = 0.19873 2.11049e-06 Force max component initial, final = 0.172588 1.58062e-06 Final line search alpha, max atom move = 1 1.58062e-06 Iterations, force evaluations = 538 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92599 | 0.92599 | 0.92599 | 0.0 | 81.35 Neigh | 0.050103 | 0.050103 | 0.050103 | 0.0 | 4.40 Comm | 0.055439 | 0.055439 | 0.055439 | 0.0 | 4.87 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.05 Other | | 0.1061 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 832734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832734 -23.031907 -23.031907 88.25961 53.306969 -34.41369 245.88555 -23.031907 0 832800 -23.033805 -23.033805 -4.646542 -17.235816 -12.807218 16.103407 -23.033805 0 832900 -23.033832 -23.033832 -0.040230407 -0.052845649 -0.046889095 -0.020956477 -23.033832 0 833000 -23.033832 -23.033832 0.14973817 0.061279876 0.20014182 0.18779283 -23.033832 0 833100 -23.033832 -23.033832 0.025285501 0.026579841 0.003526924 0.045749739 -23.033832 0 833200 -23.033832 -23.033832 0.00081355017 -0.0054945594 0.0020957556 0.0058394543 -23.033832 0 833300 -23.033832 -23.033832 -0.0013221602 0.0006826937 -0.0051087456 0.00045957135 -23.033832 0 833400 -23.033832 -23.033832 -0.00039869024 -0.00063003784 -0.00023380702 -0.00033222585 -23.033832 0 833440 -23.033832 -23.033832 -1.5971554e-07 1.706039e-06 -1.2216736e-06 -9.6351201e-07 -23.033832 0 Loop time of 1.95653 on 1 procs for 706 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0319073918 -23.033831847 -23.033831847 Force two-norm initial, final = 0.274344 5.14213e-08 Force max component initial, final = 0.254263 9.14261e-09 Final line search alpha, max atom move = 0.5 4.5713e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6078 | 1.6078 | 1.6078 | 0.0 | 82.18 Neigh | 0.053515 | 0.053515 | 0.053515 | 0.0 | 2.74 Comm | 0.056791 | 0.056791 | 0.056791 | 0.0 | 2.90 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.04 Other | | 0.2374 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 833440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833440 -23.011968 -23.011968 104.26067 38.651698 -22.748253 296.87857 -23.011968 0 833500 -23.014544 -23.014544 -4.9251049 -3.2001774 -5.6162036 -5.9589336 -23.014544 0 833600 -23.014607 -23.014607 -0.33823608 -1.8180846 -2.2729897 3.0763661 -23.014607 0 833700 -23.014611 -23.014611 -0.72360756 -2.2664986 0.21889274 -0.12321686 -23.014611 0 833800 -23.014612 -23.014612 0.11106518 -0.32828838 0.66613128 -0.0046473506 -23.014612 0 833900 -23.014612 -23.014612 0.020348226 -0.080689608 -0.012111932 0.15384622 -23.014612 0 834000 -23.014612 -23.014612 0.004604728 0.019588114 0.005557694 -0.011331624 -23.014612 0 834100 -23.014612 -23.014612 0.0038733768 -0.00071513974 -0.0027082168 0.015043487 -23.014612 0 834200 -23.014612 -23.014612 -0.006881893 0.0084395953 0.0094357815 -0.038521056 -23.014612 0 834300 -23.014612 -23.014612 -0.0056148324 -0.0069125163 -0.0068082976 -0.0031236833 -23.014612 0 834400 -23.014612 -23.014612 0.00052737002 -0.0011096113 -0.0020508142 0.0047425356 -23.014612 0 834500 -23.014612 -23.014612 0.00042629149 0.002500025 -0.0016892752 0.00046812464 -23.014612 0 834502 -23.014612 -23.014612 0.00060194528 0.00017334118 0.0010385177 0.00059397695 -23.014612 0 Loop time of 2.79597 on 1 procs for 1062 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 = -23.0119683772 -23.0146120809 -23.0146120809 Force two-norm initial, final = 0.324683 1.64449e-06 Force max component initial, final = 0.307142 1.07508e-06 Final line search alpha, max atom move = 1 1.07508e-06 Iterations, force evaluations = 1062 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2625 | 2.2625 | 2.2625 | 0.0 | 80.92 Neigh | 0.074806 | 0.074806 | 0.074806 | 0.0 | 2.68 Comm | 0.16494 | 0.16494 | 0.16494 | 0.0 | 5.90 Output | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.01 Modify | 0.0013132 | 0.0013132 | 0.0013132 | 0.0 | 0.05 Other | | 0.292 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 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 : 834502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834502 -22.992002 -22.992002 110.04372 24.956338 -13.583469 318.7583 -22.992002 0 834600 -22.994907 -22.994907 2.0952749 2.6843839 1.420721 2.1807198 -22.994907 0 834700 -22.994923 -22.994923 -0.79202304 -0.57580784 -1.0856759 -0.71458536 -22.994923 0 834800 -22.994923 -22.994923 0.026549893 0.094925237 -0.0079210177 -0.0073545391 -22.994923 0 834900 -22.994923 -22.994923 -0.00029125214 0.00054142973 -0.00094556901 -0.00046961715 -22.994923 0 834955 -22.994923 -22.994923 -0.00083407204 0.00058324916 -0.00073843155 -0.0023470337 -22.994923 0 Loop time of 1.48357 on 1 procs for 453 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9920020399 -22.9949230322 -22.9949230322 Force two-norm initial, final = 0.345845 2.63312e-06 Force max component initial, final = 0.32997 2.42937e-06 Final line search alpha, max atom move = 1 2.42937e-06 Iterations, force evaluations = 453 905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2235 | 1.2235 | 1.2235 | 0.0 | 82.47 Neigh | 0.11066 | 0.11066 | 0.11066 | 0.0 | 7.46 Comm | 0.045372 | 0.045372 | 0.045372 | 0.0 | 3.06 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.04 Other | | 0.1034 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 834955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834955 -22.97337 -22.97337 104.32027 8.7682505 -7.7630605 311.95562 -22.97337 0 835000 -22.975988 -22.975988 0.79563699 -0.3237263 3.4282741 -0.71763682 -22.975988 0 835100 -22.976125 -22.976125 -1.2148664 -1.6635195 -1.9164194 -0.064660386 -22.976125 0 835200 -22.976126 -22.976126 -0.20165211 -0.81289751 -0.49857692 0.70651809 -22.976126 0 835300 -22.976127 -22.976127 0.2080689 0.29516895 -0.030767223 0.35980499 -22.976127 0 835400 -22.976127 -22.976127 0.010444784 -0.022800433 0.017635695 0.036499088 -22.976127 0 835500 -22.976127 -22.976127 0.00047454592 0.0012934606 -0.00013096145 0.00026113859 -22.976127 0 835600 -22.976127 -22.976127 6.6492562e-07 1.2134282e-06 8.1607472e-07 -3.4726104e-08 -22.976127 0 835661 -22.976127 -22.976127 1.2792848e-09 1.0603452e-09 -7.5086094e-10 3.5283701e-09 -22.976127 0 Loop time of 1.18787 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 = linesearch alpha is zero Energy initial, next-to-last, final = -22.973370091 -22.9761266103 -22.9761266103 Force two-norm initial, final = 0.337356 1.0013e-10 Force max component initial, final = 0.323135 2.99476e-11 Final line search alpha, max atom move = 0.5 1.49738e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96573 | 0.96573 | 0.96573 | 0.0 | 81.30 Neigh | 0.051216 | 0.051216 | 0.051216 | 0.0 | 4.31 Comm | 0.044293 | 0.044293 | 0.044293 | 0.0 | 3.73 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.07 Other | | 0.1256 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 43 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 : 835661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835661 -22.956592 -22.956592 96.137059 0.004402696 -3.9482554 292.35503 -22.956592 0 835700 -22.958877 -22.958877 -8.0030644 -16.090061 2.982817 -10.90195 -22.958877 0 835800 -22.958977 -22.958977 -0.74273219 0.078548883 -0.81043122 -1.4963142 -22.958977 0 835900 -22.958982 -22.958982 -0.23743653 -0.074407721 -0.41883758 -0.2190643 -22.958982 0 836000 -22.958983 -22.958983 -0.15736444 -0.10427112 -0.23996253 -0.12785967 -22.958983 0 836100 -22.958983 -22.958983 -0.056772839 -0.089499026 -0.050779736 -0.030039755 -22.958983 0 836200 -22.958983 -22.958983 0.0025388134 0.001949309 0.0030490652 0.002618066 -22.958983 0 836300 -22.958983 -22.958983 -4.6868064e-05 -5.181035e-05 -2.041102e-05 -6.8382823e-05 -22.958983 0 836400 -22.958983 -22.958983 -1.0068072e-06 -2.2577479e-08 -1.1555636e-06 -1.8422806e-06 -22.958983 0 836434 -22.958983 -22.958983 -1.1066255e-07 4.0678631e-08 -3.9510295e-07 2.2436685e-08 -22.958983 0 Loop time of 2.66806 on 1 procs for 773 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 = -22.9565919498 -22.9589829231 -22.9589829231 Force two-norm initial, final = 0.315726 4.42928e-10 Force max component initial, final = 0.303024 4.09745e-10 Final line search alpha, max atom move = 1 4.09745e-10 Iterations, force evaluations = 773 1545 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.176 | 2.176 | 2.176 | 0.0 | 81.56 Neigh | 0.053464 | 0.053464 | 0.053464 | 0.0 | 2.00 Comm | 0.077539 | 0.077539 | 0.077539 | 0.0 | 2.91 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0011017 | 0.0011017 | 0.0011017 | 0.0 | 0.04 Other | | 0.3597 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 45 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 : 836434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836434 -22.9419 -22.9419 86.105018 -4.8490528 -1.5258459 264.68995 -22.9419 0 836500 -22.943806 -22.943806 -3.165509 3.1894023 -2.0225383 -10.663391 -22.943806 0 836600 -22.94385 -22.94385 0.096352627 -0.10994542 0.50280033 -0.10379702 -22.94385 0 836700 -22.943851 -22.943851 0.4032798 0.86516609 0.32962266 0.015050655 -22.943851 0 836800 -22.943851 -22.943851 -0.01520339 0.079862814 -0.083855364 -0.041617619 -22.943851 0 836900 -22.943851 -22.943851 -0.0098804225 -0.041065118 -0.016236694 0.027660545 -22.943851 0 837000 -22.943851 -22.943851 -0.00073224919 -0.0011447941 -0.00061574618 -0.00043620729 -22.943851 0 837100 -22.943851 -22.943851 -0.00010473186 0.0010889948 -0.00038615455 -0.0010170358 -22.943851 0 837200 -22.943851 -22.943851 9.9713111e-06 -2.7642774e-06 -1.5283317e-06 3.4206542e-05 -22.943851 0 837300 -22.943851 -22.943851 -3.3065981e-05 -4.9038577e-05 -3.7858528e-05 -1.2300839e-05 -22.943851 0 837400 -22.943851 -22.943851 -1.3800007e-06 2.7166787e-06 -4.0592857e-07 -6.4507521e-06 -22.943851 0 837500 -22.943851 -22.943851 -1.909584e-08 -3.2262057e-07 -4.9485712e-07 7.6019017e-07 -22.943851 0 837600 -22.943851 -22.943851 -1.0572436e-07 -1.1762211e-07 -1.1858059e-07 -8.0970391e-08 -22.943851 0 837696 -22.943851 -22.943851 -4.2705119e-08 -5.1467505e-08 -5.0892835e-08 -2.5755016e-08 -22.943851 0 Loop time of 3.8993 on 1 procs for 1262 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 = -22.9419003678 -22.9438508826 -22.9438508826 Force two-norm initial, final = 0.285622 1.00431e-10 Force max component initial, final = 0.274518 5.34135e-11 Final line search alpha, max atom move = 1 5.34135e-11 Iterations, force evaluations = 1262 2521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2491 | 3.2491 | 3.2491 | 0.0 | 83.33 Neigh | 0.081447 | 0.081447 | 0.081447 | 0.0 | 2.09 Comm | 0.14721 | 0.14721 | 0.14721 | 0.0 | 3.78 Output | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.01 Modify | 0.0016437 | 0.0016437 | 0.0016437 | 0.0 | 0.04 Other | | 0.4195 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59646 ave 59646 max 59646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59646 Ave neighs/atom = 514.19 Neighbor list builds = 45 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 : 837696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837696 -22.944428 -22.944428 -2.9331761 -0.69307892 1.0799118 -9.1863612 -22.944428 0 837700 -22.94443 -22.94443 -4.6039164 -0.93653082 -8.4651244 -4.4100938 -22.94443 0 837800 -22.944431 -22.944431 -0.064391389 -0.052847311 -0.020556255 -0.1197706 -22.944431 0 837900 -22.944431 -22.944431 -0.013564069 -0.021986864 -0.019563245 0.00085790037 -22.944431 0 838000 -22.944431 -22.944431 0.0004265537 0.001310687 -0.00024198051 0.00021095466 -22.944431 0 838051 -22.944431 -22.944431 -6.5590625e-08 1.7442806e-06 -7.9823217e-06 6.0412692e-06 -22.944431 0 Loop time of 0.692303 on 1 procs for 355 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9444277875 -22.9444305058 -22.9444305058 Force two-norm initial, final = 0.00999653 8.63705e-08 Force max component initial, final = 0.00953292 2.36357e-08 Final line search alpha, max atom move = 0.5 1.18179e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60556 | 0.60556 | 0.60556 | 0.0 | 87.47 Neigh | 0.0027652 | 0.0027652 | 0.0027652 | 0.0 | 0.40 Comm | 0.020466 | 0.020466 | 0.020466 | 0.0 | 2.96 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.06 Other | | 0.06302 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59678 ave 59678 max 59678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59678 Ave neighs/atom = 514.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838051 -22.929897 -22.929897 74.46823 -8.3797562 -0.22334361 232.00779 -22.929897 0 838100 -22.931347 -22.931347 3.1848412 18.185951 -5.7686796 -2.8627474 -22.931347 0 838200 -22.931394 -22.931394 0.41396791 0.11125163 0.50491352 0.62573858 -22.931394 0 838300 -22.931395 -22.931395 0.13325155 0.18055858 0.15079512 0.068400936 -22.931395 0 838400 -22.931395 -22.931395 0.1284721 0.16376793 0.1702109 0.051437455 -22.931395 0 838500 -22.931395 -22.931395 0.00080655811 0.00091367463 0.0012610124 0.00024498732 -22.931395 0 838600 -22.931395 -22.931395 0.00010886965 -0.00097823077 0.001979108 -0.00067426828 -22.931395 0 838700 -22.931395 -22.931395 2.630071e-05 3.4834919e-05 5.0379587e-05 -6.3123748e-06 -22.931395 0 838757 -22.931395 -22.931395 1.9292863e-08 1.402762e-08 -8.2937981e-09 5.2144767e-08 -22.931395 0 Loop time of 1.71483 on 1 procs for 706 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9298973409 -22.9313950988 -22.9313950988 Force two-norm initial, final = 0.250298 4.35541e-09 Force max component initial, final = 0.240755 8.51506e-10 Final line search alpha, max atom move = 0.5 4.25753e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4487 | 1.4487 | 1.4487 | 0.0 | 84.48 Neigh | 0.074238 | 0.074238 | 0.074238 | 0.0 | 4.33 Comm | 0.061905 | 0.061905 | 0.061905 | 0.0 | 3.61 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.06 Other | | 0.1288 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59672 ave 59672 max 59672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59672 Ave neighs/atom = 514.414 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 : 838757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838757 -22.919305 -22.919305 62.293913 -10.730682 0.41327891 197.19914 -22.919305 0 838800 -22.920361 -22.920361 -4.8359439 -21.185879 6.6956891 -0.017641803 -22.920361 0 838900 -22.920401 -22.920401 0.031797129 0.33929309 -0.21560566 -0.028296045 -22.920401 0 839000 -22.920401 -22.920401 -0.026846256 0.025265823 -0.11608546 0.010280866 -22.920401 0 839100 -22.920401 -22.920401 -0.00050839381 -0.0022697817 8.0811074e-05 0.00066378924 -22.920401 0 839112 -22.920401 -22.920401 -2.0888766e-06 -4.7119213e-06 -6.3506444e-07 -9.1964396e-07 -22.920401 0 Loop time of 0.969289 on 1 procs for 355 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9193053905 -22.9204008627 -22.9204008627 Force two-norm initial, final = 0.212865 3.66186e-07 Force max component initial, final = 0.204739 8.60423e-08 Final line search alpha, max atom move = 0.5 4.30211e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75536 | 0.75536 | 0.75536 | 0.0 | 77.93 Neigh | 0.070659 | 0.070659 | 0.070659 | 0.0 | 7.29 Comm | 0.021031 | 0.021031 | 0.021031 | 0.0 | 2.17 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.017026 | 0.017026 | 0.017026 | 0.0 | 1.76 Other | | 0.1051 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 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 : 839112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839112 -22.910596 -22.910596 50.567366 -11.644875 0.24505745 163.10191 -22.910596 0 839200 -22.911352 -22.911352 0.13773476 0.26191699 0.12077766 0.030509636 -22.911352 0 839300 -22.911354 -22.911354 0.56853343 0.63538721 0.6761974 0.39401569 -22.911354 0 839400 -22.911354 -22.911354 0.23652744 0.22800175 0.37187662 0.10970395 -22.911354 0 839500 -22.911354 -22.911354 -0.17636683 -0.12997749 -0.2097531 -0.1893699 -22.911354 0 839600 -22.911354 -22.911354 -0.0033999545 0.010598707 -0.016426379 -0.0043721915 -22.911354 0 839700 -22.911354 -22.911354 -0.00039057878 -0.0010461041 -0.00019510352 6.9471319e-05 -22.911354 0 839800 -22.911354 -22.911354 -2.5080051e-06 5.0630439e-06 -6.6470411e-06 -5.9400182e-06 -22.911354 0 839828 -22.911354 -22.911354 3.9491005e-08 3.4122905e-08 4.5876299e-08 3.8473811e-08 -22.911354 0 Loop time of 2.24966 on 1 procs for 716 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9105958052 -22.9113542916 -22.9113542916 Force two-norm initial, final = 0.176186 5.08579e-10 Force max component initial, final = 0.169414 1.23231e-10 Final line search alpha, max atom move = 0.5 6.16153e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8448 | 1.8448 | 1.8448 | 0.0 | 82.00 Neigh | 0.039858 | 0.039858 | 0.039858 | 0.0 | 1.77 Comm | 0.11007 | 0.11007 | 0.11007 | 0.0 | 4.89 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.04 Other | | 0.2538 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59532 ave 59532 max 59532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59532 Ave neighs/atom = 513.207 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 : 839828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839828 -22.903668 -22.903668 40.308406 -10.456496 1.1181363 130.26358 -22.903668 0 839900 -22.90415 -22.90415 -2.0964392 -3.2265141 -3.3975989 0.33479537 -22.90415 0 840000 -22.904158 -22.904158 0.54330039 0.27453553 1.0324427 0.32292296 -22.904158 0 840100 -22.904158 -22.904158 0.01996292 0.032771176 0.029808164 -0.0026905806 -22.904158 0 840200 -22.904158 -22.904158 -0.021700495 -0.025942163 -0.022157683 -0.017001639 -22.904158 0 840300 -22.904158 -22.904158 0.0023950814 -0.008031225 0.0012444475 0.013972022 -22.904158 0 840400 -22.904158 -22.904158 0.0012053847 0.0023150221 0.0022583874 -0.00095725526 -22.904158 0 840500 -22.904158 -22.904158 -0.00084053982 -0.00091664135 -0.00074561703 -0.00085936109 -22.904158 0 840534 -22.904158 -22.904158 -3.0064434e-06 -2.1385093e-06 -5.3318879e-06 -1.548933e-06 -22.904158 0 Loop time of 1.92107 on 1 procs for 706 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9036682215 -22.9041584568 -22.9041584568 Force two-norm initial, final = 0.14077 2.03304e-07 Force max component initial, final = 0.135356 4.26761e-08 Final line search alpha, max atom move = 0.5 2.1338e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5946 | 1.5946 | 1.5946 | 0.0 | 83.01 Neigh | 0.087216 | 0.087216 | 0.087216 | 0.0 | 4.54 Comm | 0.043039 | 0.043039 | 0.043039 | 0.0 | 2.24 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.05 Other | | 0.1951 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59540 ave 59540 max 59540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59540 Ave neighs/atom = 513.276 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 : 840534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840534 -22.898422 -22.898422 30.651337 -7.7596624 0.90291783 98.810755 -22.898422 0 840600 -22.898703 -22.898703 1.0696258 6.2822802 -0.59819885 -2.4752041 -22.898703 0 840700 -22.898707 -22.898707 0.12783794 -0.43016849 0.14304338 0.67063893 -22.898707 0 840800 -22.898708 -22.898708 -0.11527113 0.24957668 -0.72892395 0.13353388 -22.898708 0 840900 -22.898708 -22.898708 0.0045096528 -0.029191522 0.041503801 0.0012166798 -22.898708 0 841000 -22.898708 -22.898708 -0.0032104375 -0.0045301551 -0.0089326467 0.0038314893 -22.898708 0 841100 -22.898708 -22.898708 -0.00012880154 -0.0015097273 -0.00041691593 0.0015402386 -22.898708 0 841200 -22.898708 -22.898708 -8.6201354e-06 -3.2763475e-05 4.1354633e-06 2.7676055e-06 -22.898708 0 841300 -22.898708 -22.898708 1.3112811e-06 3.1347066e-06 6.0893952e-07 1.9019722e-07 -22.898708 0 841325 -22.898708 -22.898708 -1.0531e-07 -2.0703608e-08 -2.1015967e-07 -8.5066715e-08 -22.898708 0 Loop time of 2.36571 on 1 procs for 791 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 = -22.8984220897 -22.8987076948 -22.8987076948 Force two-norm initial, final = 0.106734 2.57252e-10 Force max component initial, final = 0.102705 2.1849e-10 Final line search alpha, max atom move = 1 2.1849e-10 Iterations, force evaluations = 791 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8753 | 1.8753 | 1.8753 | 0.0 | 79.27 Neigh | 0.069661 | 0.069661 | 0.069661 | 0.0 | 2.94 Comm | 0.12149 | 0.12149 | 0.12149 | 0.0 | 5.14 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.04 Other | | 0.2982 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59556 ave 59556 max 59556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59556 Ave neighs/atom = 513.414 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 : 841325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841325 -22.894783 -22.894783 20.270085 -6.7005697 0.062905199 67.44792 -22.894783 0 841400 -22.894915 -22.894915 -0.97973492 -2.4159875 0.8202553 -1.3434726 -22.894915 0 841500 -22.894918 -22.894918 0.30362064 0.6710227 0.23601947 0.0038197361 -22.894918 0 841600 -22.89492 -22.89492 0.14916409 0.45948743 0.037888455 -0.049883608 -22.89492 0 841700 -22.89492 -22.89492 0.0095009335 -0.0028584028 0.01563866 0.015722543 -22.89492 0 841783 -22.89492 -22.89492 -7.9154215e-06 -2.2576189e-05 2.6861438e-05 -2.8031514e-05 -22.89492 0 Loop time of 0.99791 on 1 procs for 458 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.8947825218 -22.8949197248 -22.8949197248 Force two-norm initial, final = 0.0730197 1.58644e-07 Force max component initial, final = 0.0701231 3.2346e-08 Final line search alpha, max atom move = 0.5 1.6173e-08 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81732 | 0.81732 | 0.81732 | 0.0 | 81.90 Neigh | 0.033699 | 0.033699 | 0.033699 | 0.0 | 3.38 Comm | 0.025529 | 0.025529 | 0.025529 | 0.0 | 2.56 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.05 Other | | 0.1207 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59532 ave 59532 max 59532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59532 Ave neighs/atom = 513.207 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 : 841783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841783 -22.892706 -22.892706 11.215937 -3.8024703 -0.48891754 37.9392 -22.892706 0 841800 -22.892745 -22.892745 -0.86812931 -1.365701 2.8984508 -4.1371377 -22.892745 0 841900 -22.892751 -22.892751 0.16400174 0.29793401 0.16420243 0.029868781 -22.892751 0 842000 -22.892751 -22.892751 -0.15345255 -0.10356795 -0.41304541 0.056255706 -22.892751 0 842100 -22.892751 -22.892751 -0.068810971 -0.13203082 -0.023772302 -0.050629792 -22.892751 0 842200 -22.892751 -22.892751 0.0023606778 0.0098053356 0.0060119148 -0.008735217 -22.892751 0 842300 -22.892751 -22.892751 0.0006490644 0.00077977565 0.00097668116 0.00019073639 -22.892751 0 842400 -22.892751 -22.892751 2.7998955e-05 3.9811586e-05 -1.3826983e-05 5.8012264e-05 -22.892751 0 842500 -22.892751 -22.892751 -6.6650179e-06 -4.9935076e-06 -5.177602e-06 -9.8239441e-06 -22.892751 0 842570 -22.892751 -22.892751 -6.7005301e-08 -4.6281479e-07 -4.4165653e-07 7.0345541e-07 -22.892751 0 Loop time of 2.30373 on 1 procs for 787 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 = -22.8927059936 -22.8927509154 -22.8927509154 Force two-norm initial, final = 0.041113 2.16792e-09 Force max component initial, final = 0.0394505 7.31478e-10 Final line search alpha, max atom move = 1 7.31478e-10 Iterations, force evaluations = 787 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9765 | 1.9765 | 1.9765 | 0.0 | 85.80 Neigh | 0.0046163 | 0.0046163 | 0.0046163 | 0.0 | 0.20 Comm | 0.12918 | 0.12918 | 0.12918 | 0.0 | 5.61 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.04 Other | | 0.1923 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59532 ave 59532 max 59532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59532 Ave neighs/atom = 513.207 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 : 842570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842570 -22.892152 -22.892152 3.6146584 0.27233802 -0.34247031 10.914107 -22.892152 0 842600 -22.892155 -22.892155 -0.31616781 -0.3082981 -0.53053188 -0.10967345 -22.892155 0 842700 -22.892155 -22.892155 -0.19052106 -0.29480566 -0.15898403 -0.11777349 -22.892155 0 842800 -22.892155 -22.892155 -0.077989079 -0.073092542 -0.001244525 -0.15963017 -22.892155 0 842900 -22.892155 -22.892155 -0.0030750032 -0.0031718122 0.0031764967 -0.0092296942 -22.892155 0 843000 -22.892155 -22.892155 0.00043025036 0.00049647696 0.00035679724 0.00043747688 -22.892155 0 843057 -22.892155 -22.892155 -0.00012893055 -0.00025361837 0.00065243332 -0.00078560659 -22.892155 0 Loop time of 1.15194 on 1 procs for 487 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 = -22.8921517353 -22.8921553231 -22.8921553231 Force two-norm initial, final = 0.0117476 1.09964e-06 Force max component initial, final = 0.0113499 8.16979e-07 Final line search alpha, max atom move = 1 8.16979e-07 Iterations, force evaluations = 487 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9907 | 0.9907 | 0.9907 | 0.0 | 86.00 Neigh | 0.0037589 | 0.0037589 | 0.0037589 | 0.0 | 0.33 Comm | 0.025991 | 0.025991 | 0.025991 | 0.0 | 2.26 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.05 Other | | 0.1307 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59533 ave 59533 max 59533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59533 Ave neighs/atom = 513.216 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 : 843057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843057 -22.893105 -22.893105 -5.1502614 1.4525165 -0.082152138 -16.821149 -22.893105 0 843100 -22.893114 -22.893114 -0.089721494 -0.081665836 -0.34787554 0.1603769 -22.893114 0 843200 -22.893114 -22.893114 0.07114872 0.019682911 0.14821446 0.04554879 -22.893114 0 843300 -22.893114 -22.893114 0.0090525711 0.036864883 -0.0073220554 -0.0023851146 -22.893114 0 843400 -22.893114 -22.893114 0.0011762001 -0.0054595045 -0.0042963531 0.013284458 -22.893114 0 843500 -22.893114 -22.893114 -0.002602058 -0.0016212864 -0.0012889912 -0.0048958964 -22.893114 0 843600 -22.893114 -22.893114 -1.6880251e-05 -1.8524209e-05 -1.97871e-05 -1.2329442e-05 -22.893114 0 843700 -22.893114 -22.893114 9.4836807e-08 -6.052918e-07 -4.5338718e-07 1.3431894e-06 -22.893114 0 843780 -22.893114 -22.893114 -4.2260888e-09 4.3151872e-09 -4.58193e-09 -1.2411524e-08 -22.893114 0 Loop time of 1.39463 on 1 procs for 723 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.893105416 -22.8931142745 -22.8931142745 Force two-norm initial, final = 0.018175 9.12011e-11 Force max component initial, final = 0.0174933 1.69059e-11 Final line search alpha, max atom move = 0.5 8.45296e-12 Iterations, force evaluations = 723 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1907 | 1.1907 | 1.1907 | 0.0 | 85.38 Neigh | 0.0028331 | 0.0028331 | 0.0028331 | 0.0 | 0.20 Comm | 0.053545 | 0.053545 | 0.053545 | 0.0 | 3.84 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.06 Other | | 0.1466 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59533 ave 59533 max 59533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59533 Ave neighs/atom = 513.216 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843780 -22.895582 -22.895582 -13.389733 3.7519752 -0.78487056 -43.136303 -22.895582 0 843800 -22.895634 -22.895634 -7.7785344 1.7248793 -12.387241 -12.673241 -22.895634 0 843900 -22.895642 -22.895642 -0.026436605 -0.064222138 0.01429555 -0.029383228 -22.895642 0 844000 -22.895642 -22.895642 -0.00061068295 -0.00048173901 -0.00020864867 -0.0011416612 -22.895642 0 844100 -22.895642 -22.895642 -0.00022283774 -0.00072648961 -0.00054651223 0.00060448861 -22.895642 0 844200 -22.895642 -22.895642 2.3770189e-05 5.4058953e-06 -3.4003653e-06 6.9305038e-05 -22.895642 0 844300 -22.895642 -22.895642 -1.4347141e-05 -1.3398735e-05 -1.6108245e-05 -1.3534443e-05 -22.895642 0 844400 -22.895642 -22.895642 1.0171007e-06 2.426224e-06 2.2129543e-06 -1.5878763e-06 -22.895642 0 844486 -22.895642 -22.895642 7.5260218e-10 5.0362535e-08 -4.156191e-08 -6.5428182e-09 -22.895642 0 Loop time of 1.63161 on 1 procs for 706 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.8955818968 -22.8956423588 -22.8956423588 Force two-norm initial, final = 0.0466569 1.8989e-09 Force max component initial, final = 0.0448582 3.50438e-10 Final line search alpha, max atom move = 0.5 1.75219e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3972 | 1.3972 | 1.3972 | 0.0 | 85.63 Neigh | 0.0115 | 0.0115 | 0.0115 | 0.0 | 0.70 Comm | 0.07287 | 0.07287 | 0.07287 | 0.0 | 4.47 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.013097 | 0.013097 | 0.013097 | 0.0 | 0.80 Other | | 0.1367 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59501 ave 59501 max 59501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59501 Ave neighs/atom = 512.94 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 : 844486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844486 -22.899639 -22.899639 -21.045964 5.9535935 0.11733375 -69.208818 -22.899639 0 844500 -22.89977 -22.89977 6.9449926 15.444128 -15.115685 20.506535 -22.89977 0 844600 -22.899797 -22.899797 1.3768688 1.2275746 1.5723028 1.3307289 -22.899797 0 844700 -22.899797 -22.899797 -0.12686344 -0.11915914 -0.0042873234 -0.25714386 -22.899797 0 844800 -22.899797 -22.899797 0.0024742102 -0.0095270828 -0.012734345 0.029684058 -22.899797 0 844878 -22.899797 -22.899797 0.0019463987 0.0059234119 -0.0019675597 0.0018833438 -22.899797 0 Loop time of 1.18364 on 1 procs for 392 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 = -22.8996392892 -22.8997974451 -22.8997974451 Force two-norm initial, final = 0.0748354 6.86827e-06 Force max component initial, final = 0.0719632 6.15795e-06 Final line search alpha, max atom move = 1 6.15795e-06 Iterations, force evaluations = 392 783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99115 | 0.99115 | 0.99115 | 0.0 | 83.74 Neigh | 0.016006 | 0.016006 | 0.016006 | 0.0 | 1.35 Comm | 0.035252 | 0.035252 | 0.035252 | 0.0 | 2.98 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.04 Other | | 0.1406 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 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 : 844878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844878 -22.905329 -22.905329 -30.287186 7.0492181 -1.6142773 -96.296499 -22.905329 0 844900 -22.905596 -22.905596 2.1540122 1.5766344 1.9902668 2.8951355 -22.905596 0 845000 -22.905637 -22.905637 0.23238886 0.25519374 0.2487508 0.19322202 -22.905637 0 845100 -22.905637 -22.905637 -0.062703533 -0.17469363 -0.026492718 0.013075749 -22.905637 0 845200 -22.905637 -22.905637 -0.0025937545 0.0081820703 -0.013287206 -0.0026761277 -22.905637 0 845300 -22.905637 -22.905637 0.00046858022 0.00086559833 0.00084138985 -0.00030124752 -22.905637 0 845378 -22.905637 -22.905637 -0.00055628402 -0.00098246277 -0.00088769314 0.00020130385 -22.905637 0 Loop time of 1.73466 on 1 procs for 500 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 = -22.9053294954 -22.9056367576 -22.9056367576 Force two-norm initial, final = 0.103966 1.47488e-06 Force max component initial, final = 0.100111 1.02109e-06 Final line search alpha, max atom move = 1 1.02109e-06 Iterations, force evaluations = 500 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.366 | 1.366 | 1.366 | 0.0 | 78.75 Neigh | 0.073729 | 0.073729 | 0.073729 | 0.0 | 4.25 Comm | 0.076066 | 0.076066 | 0.076066 | 0.0 | 4.39 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.04 Other | | 0.218 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59461 ave 59461 max 59461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59461 Ave neighs/atom = 512.595 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 : 845378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845378 -22.912736 -22.912736 -37.792954 8.9553339 -0.8378338 -121.49636 -22.912736 0 845400 -22.913183 -22.913183 0.24431847 10.636126 -1.0956459 -8.8075246 -22.913183 0 845500 -22.913235 -22.913235 1.4455728 2.0260754 0.7048131 1.6058298 -22.913235 0 845600 -22.913238 -22.913238 -0.41842037 -0.033574016 -0.66641276 -0.55527434 -22.913238 0 845700 -22.913238 -22.913238 -0.36859794 -0.43469603 -0.13872093 -0.53237686 -22.913238 0 845800 -22.913238 -22.913238 -0.069779085 -0.096435131 -0.053947545 -0.058954579 -22.913238 0 845900 -22.913238 -22.913238 -0.00052461419 0.011935138 -0.01421588 0.00070689931 -22.913238 0 846000 -22.913238 -22.913238 1.5740548e-05 6.8000065e-05 -2.2704307e-07 -2.0551376e-05 -22.913238 0 846095 -22.913238 -22.913238 -3.3616011e-06 3.5793534e-07 2.4302739e-06 -1.2873013e-05 -22.913238 0 Loop time of 2.35096 on 1 procs for 717 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 = -22.9127364571 -22.9132382417 -22.9132382417 Force two-norm initial, final = 0.131216 1.53699e-08 Force max component initial, final = 0.126276 1.33794e-08 Final line search alpha, max atom move = 1 1.33794e-08 Iterations, force evaluations = 717 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9744 | 1.9744 | 1.9744 | 0.0 | 83.98 Neigh | 0.039321 | 0.039321 | 0.039321 | 0.0 | 1.67 Comm | 0.085955 | 0.085955 | 0.085955 | 0.0 | 3.66 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.04 Other | | 0.2502 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59453 ave 59453 max 59453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59453 Ave neighs/atom = 512.526 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 : 846095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846095 -22.92196 -22.92196 -46.095588 9.0171133 -0.29459733 -147.00928 -22.92196 0 846100 -22.922432 -22.922432 -61.341182 -34.227482 -35.21474 -114.58132 -22.922432 0 846200 -22.922707 -22.922707 0.56741815 -0.39120066 -0.79589121 2.8893463 -22.922707 0 846300 -22.92271 -22.92271 -0.21663293 -0.42851526 -0.11994104 -0.10144249 -22.92271 0 846400 -22.92271 -22.92271 -0.050370947 -0.057543037 -0.058611596 -0.034958209 -22.92271 0 846500 -22.92271 -22.92271 0.013051852 0.012259468 0.015328638 0.011567449 -22.92271 0 846600 -22.92271 -22.92271 0.00071591876 0.0017183307 0.0011531889 -0.00072376341 -22.92271 0 846651 -22.92271 -22.92271 -4.9848685e-07 -2.3784333e-06 3.1175031e-07 5.7122246e-07 -22.92271 0 Loop time of 1.21141 on 1 procs for 556 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9219604871 -22.9227101646 -22.9227101646 Force two-norm initial, final = 0.158662 6.01304e-09 Force max component initial, final = 0.152743 2.47013e-09 Final line search alpha, max atom move = 0.5 1.23506e-09 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95132 | 0.95132 | 0.95132 | 0.0 | 78.53 Neigh | 0.050495 | 0.050495 | 0.050495 | 0.0 | 4.17 Comm | 0.063164 | 0.063164 | 0.063164 | 0.0 | 5.21 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.05 Other | | 0.1456 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59509 ave 59509 max 59509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59509 Ave neighs/atom = 513.009 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 : 846651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846651 -22.933108 -22.933108 -54.266945 8.8416093 -0.098689889 -171.54375 -22.933108 0 846700 -22.934105 -22.934105 1.8299143 -15.113671 -0.50594716 21.109361 -22.934105 0 846800 -22.934153 -22.934153 0.10432896 -0.53394052 1.8232366 -0.97630916 -22.934153 0 846900 -22.934154 -22.934154 0.0068647383 -0.31762397 -0.27873504 0.61695322 -22.934154 0 847000 -22.934154 -22.934154 -0.0063879665 -0.013940835 -0.012249974 0.0070269095 -22.934154 0 847095 -22.934154 -22.934154 -9.1782229e-08 -2.6579402e-06 -2.761483e-06 5.1440765e-06 -22.934154 0 Loop time of 0.951868 on 1 procs for 444 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9331076717 -22.9341537016 -22.9341537016 Force two-norm initial, final = 0.185113 1.57224e-08 Force max component initial, final = 0.178164 5.34263e-09 Final line search alpha, max atom move = 0.5 2.67131e-09 Iterations, force evaluations = 444 887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78636 | 0.78636 | 0.78636 | 0.0 | 82.61 Neigh | 0.04375 | 0.04375 | 0.04375 | 0.0 | 4.60 Comm | 0.025636 | 0.025636 | 0.025636 | 0.0 | 2.69 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.06 Other | | 0.09549 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 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 : 847095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847095 -22.94626 -22.94626 -62.887799 6.564225 0.15306411 -195.38069 -22.94626 0 847100 -22.947142 -22.947142 -81.212753 -48.549517 -48.962182 -146.12656 -22.947142 0 847200 -22.947643 -22.947643 -0.23400214 -0.19660828 -0.30837273 -0.1970254 -22.947643 0 847300 -22.947648 -22.947648 -0.14393031 0.55163383 0.22768669 -1.2111114 -22.947648 0 847400 -22.947648 -22.947648 0.092089708 -0.11890814 0.32120066 0.073976602 -22.947648 0 847500 -22.947648 -22.947648 -0.0077934034 -0.013793418 -0.00033660471 -0.0092501877 -22.947648 0 847600 -22.947648 -22.947648 -0.0034632093 -0.0058773102 0.025339498 -0.029851815 -22.947648 0 847678 -22.947648 -22.947648 -0.0027125901 0.0016328923 -0.0081637212 -0.0016069414 -22.947648 0 Loop time of 1.60456 on 1 procs for 583 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 = -22.9462603356 -22.9476483783 -22.9476483783 Force two-norm initial, final = 0.210748 8.86135e-06 Force max component initial, final = 0.202828 8.47095e-06 Final line search alpha, max atom move = 1 8.47095e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3188 | 1.3188 | 1.3188 | 0.0 | 82.19 Neigh | 0.026419 | 0.026419 | 0.026419 | 0.0 | 1.65 Comm | 0.052133 | 0.052133 | 0.052133 | 0.0 | 3.25 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.012989 | 0.012989 | 0.012989 | 0.0 | 0.81 Other | | 0.194 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 847678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847678 -22.961451 -22.961451 -71.503428 2.9309507 1.2368083 -218.67804 -22.961451 0 847700 -22.963028 -22.963028 -28.223562 -5.0382968 -46.389547 -33.242844 -22.963028 0 847800 -22.963198 -22.963198 -1.7553621 -1.416366 -3.3139688 -0.53575152 -22.963198 0 847900 -22.963205 -22.963205 -1.2877204 -1.0598491 -2.3706049 -0.43270716 -22.963205 0 848000 -22.963209 -22.963209 -0.71813614 -0.70995539 -1.1091477 -0.33530529 -22.963209 0 848100 -22.963212 -22.963212 0.0011876804 -0.010990958 0.038842535 -0.024288536 -22.963212 0 848200 -22.963212 -22.963212 0.0090397321 0.02022946 1.2071354e-05 0.0068776655 -22.963212 0 848300 -22.963212 -22.963212 -0.00026876311 -0.0013556038 0.0094974092 -0.0089480948 -22.963212 0 848400 -22.963212 -22.963212 -0.0017303378 0.00022874951 -0.0040144624 -0.0014053005 -22.963212 0 848500 -22.963212 -22.963212 -0.0012998928 -0.0030265221 -4.4482247e-05 -0.00082867414 -22.963212 0 848600 -22.963212 -22.963212 -0.00028876926 -0.00015354324 -0.00069193028 -2.0834273e-05 -22.963212 0 848700 -22.963212 -22.963212 -2.9467481e-05 -8.1780753e-05 -6.5650497e-05 5.9028806e-05 -22.963212 0 848800 -22.963212 -22.963212 2.3152465e-06 -6.8985156e-07 5.5170967e-06 2.1184943e-06 -22.963212 0 848900 -22.963212 -22.963212 7.0940045e-08 -1.5359218e-08 -3.5343364e-08 2.6352272e-07 -22.963212 0 848981 -22.963212 -22.963212 -3.5050792e-09 -5.9075657e-10 -2.7899118e-09 -7.1345691e-09 -22.963212 0 Loop time of 4.36021 on 1 procs for 1303 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9614511424 -22.963212163 -22.963212163 Force two-norm initial, final = 0.235747 8.69811e-12 Force max component initial, final = 0.226894 7.4028e-12 Final line search alpha, max atom move = 1 7.4028e-12 Iterations, force evaluations = 1303 2603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0782 | 3.0782 | 3.0782 | 0.0 | 70.60 Neigh | 0.062979 | 0.062979 | 0.062979 | 0.0 | 1.44 Comm | 0.34447 | 0.34447 | 0.34447 | 0.0 | 7.90 Output | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.01 Modify | 0.053735 | 0.053735 | 0.053735 | 0.0 | 1.23 Other | | 0.8204 | | | 18.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 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 : 848981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848981 -22.978586 -22.978586 -77.755582 -2.0062585 3.1614696 -234.42196 -22.978586 0 849000 -22.980361 -22.980361 -4.5813845 36.483496 -8.3183767 -41.909273 -22.980361 0 849100 -22.980682 -22.980682 0.45673459 0.43763356 0.52298596 0.40958424 -22.980682 0 849200 -22.980684 -22.980684 -0.38710054 -0.63691385 -0.31867818 -0.2057096 -22.980684 0 849300 -22.980684 -22.980684 -0.032023973 0.04731784 -0.14461271 0.0012229513 -22.980684 0 849350 -22.980684 -22.980684 -2.2981592e-05 -0.00022746923 -0.00049322255 0.00065174701 -22.980684 0 Loop time of 1.22607 on 1 procs for 369 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9785856133 -22.9806841641 -22.9806841641 Force two-norm initial, final = 0.253013 1.71593e-06 Force max component initial, final = 0.243087 6.75868e-07 Final line search alpha, max atom move = 0.5 3.37934e-07 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99065 | 0.99065 | 0.99065 | 0.0 | 80.80 Neigh | 0.063758 | 0.063758 | 0.063758 | 0.0 | 5.20 Comm | 0.032647 | 0.032647 | 0.032647 | 0.0 | 2.66 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.01 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.04 Other | | 0.1384 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 849350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849350 -22.997267 -22.997267 -82.701685 -9.6006427 6.3885582 -244.89297 -22.997267 0 849400 -22.999532 -22.999532 -32.399013 -46.350096 -33.527764 -17.319178 -22.999532 0 849500 -22.999612 -22.999612 0.63569461 1.2651774 0.59289844 0.049008033 -22.999612 0 849600 -22.999613 -22.999613 -0.4193918 0.52085161 -0.99202926 -0.78699775 -22.999613 0 849700 -22.999614 -22.999614 0.0069195817 0.13811457 0.29881825 -0.41617407 -22.999614 0 849800 -22.999614 -22.999614 -0.0008746323 0.024854007 0.013912891 -0.041390794 -22.999614 0 849900 -22.999614 -22.999614 0.022531049 0.016392845 0.04051252 0.010687783 -22.999614 0 850000 -22.999614 -22.999614 0.0083507574 0.00032844278 0.033835021 -0.0091111915 -22.999614 0 850100 -22.999614 -22.999614 -0.00035152803 -0.0011970939 -0.0011326347 0.0012751445 -22.999614 0 850200 -22.999614 -22.999614 -7.8790935e-06 -8.6908664e-06 -7.6236252e-06 -7.322789e-06 -22.999614 0 850300 -22.999614 -22.999614 1.750628e-07 7.5033938e-07 5.4743972e-07 -7.7259072e-07 -22.999614 0 850400 -22.999614 -22.999614 1.8459306e-08 1.1168791e-08 1.5574337e-08 2.863479e-08 -22.999614 0 850487 -22.999614 -22.999614 1.8126974e-09 -2.759335e-09 2.9536268e-09 5.2438005e-09 -22.999614 0 Loop time of 3.07571 on 1 procs for 1137 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 = -22.9972670273 -22.9996137917 -22.9996137917 Force two-norm initial, final = 0.264734 7.53353e-12 Force max component initial, final = 0.253788 5.43465e-12 Final line search alpha, max atom move = 1 5.43465e-12 Iterations, force evaluations = 1137 2273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.574 | 2.574 | 2.574 | 0.0 | 83.69 Neigh | 0.13848 | 0.13848 | 0.13848 | 0.0 | 4.50 Comm | 0.097523 | 0.097523 | 0.097523 | 0.0 | 3.17 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.01 Modify | 0.0012894 | 0.0012894 | 0.0012894 | 0.0 | 0.04 Other | | 0.2641 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 47 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 : 850487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850487 -23.016695 -23.016695 -84.753852 -19.801972 10.345716 -244.8053 -23.016695 0 850500 -23.018668 -23.018668 15.374085 117.63349 -50.671561 -20.839676 -23.018668 0 850600 -23.019071 -23.019071 -1.2784549 -1.0082411 -1.5564181 -1.2707054 -23.019071 0 850700 -23.019079 -23.019079 0.47850049 0.51603828 0.094497998 0.82496518 -23.019079 0 850800 -23.019079 -23.019079 0.12655678 0.30308349 0.17935756 -0.10277071 -23.019079 0 850900 -23.019079 -23.019079 -0.0026126833 0.020097893 0.024706984 -0.052642927 -23.019079 0 851000 -23.019079 -23.019079 -0.00016083611 -0.00030101594 -0.00026295171 8.1459323e-05 -23.019079 0 851063 -23.019079 -23.019079 -3.5921755e-07 -6.7057462e-07 -5.0952181e-07 1.0244379e-07 -23.019079 0 Loop time of 1.03482 on 1 procs for 576 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0166954152 -23.0190790912 -23.0190790912 Force two-norm initial, final = 0.265533 3.76408e-09 Force max component initial, final = 0.253536 7.78271e-10 Final line search alpha, max atom move = 0.5 3.89136e-10 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82471 | 0.82471 | 0.82471 | 0.0 | 79.70 Neigh | 0.078299 | 0.078299 | 0.078299 | 0.0 | 7.57 Comm | 0.032414 | 0.032414 | 0.032414 | 0.0 | 3.13 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.06 Other | | 0.09862 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 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 : 851063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851063 -23.035425 -23.035425 -79.432509 -31.810531 19.437632 -225.92463 -23.035425 0 851100 -23.037379 -23.037379 -16.522087 -14.037474 -6.0859745 -29.442813 -23.037379 0 851200 -23.037505 -23.037505 0.028609391 0.37364431 0.77837295 -1.0661891 -23.037505 0 851300 -23.037506 -23.037506 -0.034992657 -0.11502716 0.0031941718 0.0068550175 -23.037506 0 851400 -23.037506 -23.037506 0.016070852 0.013374461 0.010586894 0.024251203 -23.037506 0 851500 -23.037506 -23.037506 -0.00012372996 -0.00026308328 -0.00049968297 0.00039157636 -23.037506 0 851503 -23.037506 -23.037506 4.8411108e-06 -6.9200648e-05 5.8446592e-05 2.5277388e-05 -23.037506 0 Loop time of 1.38349 on 1 procs for 440 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 = -23.0354249377 -23.0375056017 -23.0375056017 Force two-norm initial, final = 0.247426 2.46495e-07 Force max component initial, final = 0.233837 7.15789e-08 Final line search alpha, max atom move = 1 7.15789e-08 Iterations, force evaluations = 440 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0064 | 1.0064 | 1.0064 | 0.0 | 72.74 Neigh | 0.14916 | 0.14916 | 0.14916 | 0.0 | 10.78 Comm | 0.076549 | 0.076549 | 0.076549 | 0.0 | 5.53 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.03 Other | | 0.1508 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 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 : 851503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851503 -23.051371 -23.051371 -68.111754 -45.313239 29.183179 -188.2052 -23.051371 0 851600 -23.05277 -23.05277 -0.32747624 -0.55224372 -0.063882283 -0.36630272 -23.05277 0 851700 -23.052781 -23.052781 -0.29608951 -0.78349397 -0.60114582 0.49637126 -23.052781 0 851800 -23.052781 -23.052781 -0.060447277 -0.084826652 -0.10516198 0.008646803 -23.052781 0 851900 -23.052781 -23.052781 0.0031242872 0.0041004865 0.0040943144 0.0011780609 -23.052781 0 852000 -23.052781 -23.052781 0.0015177093 0.0030177666 0.0059342992 -0.0043989379 -23.052781 0 852100 -23.052781 -23.052781 0.0002318567 0.00038608411 0.0010771886 -0.00076770257 -23.052781 0 852200 -23.052781 -23.052781 0.00012587953 0.00010880132 0.00023090347 3.793378e-05 -23.052781 0 852209 -23.052781 -23.052781 6.4493625e-08 9.0431801e-06 1.808581e-05 -2.693551e-05 -23.052781 0 Loop time of 2.05868 on 1 procs for 706 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0513710207 -23.0527808766 -23.0527808766 Force two-norm initial, final = 0.211062 1.21988e-07 Force max component initial, final = 0.194688 2.96701e-08 Final line search alpha, max atom move = 0.5 1.4835e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7381 | 1.7381 | 1.7381 | 0.0 | 84.43 Neigh | 0.057076 | 0.057076 | 0.057076 | 0.0 | 2.77 Comm | 0.054591 | 0.054591 | 0.054591 | 0.0 | 2.65 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.04 Other | | 0.2079 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 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 : 852209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852209 -23.062202 -23.062202 -47.453875 -59.541189 42.453569 -125.27401 -23.062202 0 852300 -23.062818 -23.062818 -2.8935162 -2.8705529 -2.190402 -3.6195936 -23.062818 0 852400 -23.062819 -23.062819 0.2510257 0.20536762 0.12639812 0.42131135 -23.062819 0 852500 -23.062819 -23.062819 0.084117066 0.22324232 -0.079026254 0.10813513 -23.062819 0 852600 -23.062819 -23.062819 -0.060351876 -0.19116304 0.084179238 -0.074071826 -23.062819 0 852700 -23.062819 -23.062819 -6.227247e-05 -0.00056507359 0.000216354 0.00016190218 -23.062819 0 852800 -23.062819 -23.062819 -7.965252e-05 -0.00026320225 -0.0001363374 0.00016058209 -23.062819 0 852900 -23.062819 -23.062819 -4.8666935e-06 -5.717681e-06 -3.6597416e-06 -5.2226578e-06 -23.062819 0 853000 -23.062819 -23.062819 -1.1203075e-07 -1.3790768e-07 -1.8048082e-07 -1.7703747e-08 -23.062819 0 853100 -23.062819 -23.062819 1.6478645e-10 -3.4947672e-11 -3.9351407e-10 9.228211e-10 -23.062819 0 853137 -23.062819 -23.062819 -1.1592926e-10 -6.185248e-10 -8.2197499e-10 1.092712e-09 -23.062819 0 Loop time of 2.91306 on 1 procs for 928 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 = -23.0622019444 -23.062819052 -23.062819052 Force two-norm initial, final = 0.155193 1.58905e-12 Force max component initial, final = 0.129532 1.12994e-12 Final line search alpha, max atom move = 1 1.12994e-12 Iterations, force evaluations = 928 1855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4705 | 2.4705 | 2.4705 | 0.0 | 84.81 Neigh | 0.091133 | 0.091133 | 0.091133 | 0.0 | 3.13 Comm | 0.083939 | 0.083939 | 0.083939 | 0.0 | 2.88 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0011551 | 0.0011551 | 0.0011551 | 0.0 | 0.04 Other | | 0.266 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 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 : 853137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853137 -23.066447 -23.066447 -17.25611 -61.208146 55.538774 -46.098958 -23.066447 0 853200 -23.066542 -23.066542 1.6217461 1.2907263 2.7973216 0.77719036 -23.066542 0 853300 -23.066543 -23.066543 0.43096981 0.66165052 0.33502079 0.29623812 -23.066543 0 853400 -23.066544 -23.066544 0.15612116 0.13384529 0.21456572 0.11995248 -23.066544 0 853500 -23.066544 -23.066544 0.038112895 0.12747135 0.056029319 -0.069161983 -23.066544 0 853600 -23.066544 -23.066544 0.0002940391 -0.0091814764 0.0061262223 0.0039373714 -23.066544 0 853700 -23.066544 -23.066544 -9.0477903e-05 2.0834096e-05 -4.2079346e-05 -0.00025018846 -23.066544 0 853800 -23.066544 -23.066544 5.0114278e-06 5.8144287e-06 4.3969412e-06 4.8229135e-06 -23.066544 0 853882 -23.066544 -23.066544 5.142139e-09 7.1190704e-09 8.6447059e-09 -3.3735921e-10 -23.066544 0 Loop time of 2.25231 on 1 procs for 745 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0664466174 -23.0665435943 -23.0665435943 Force two-norm initial, final = 0.0989801 4.7852e-11 Force max component initial, final = 0.0632707 1.02923e-11 Final line search alpha, max atom move = 0.5 5.14616e-12 Iterations, force evaluations = 745 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9938 | 1.9938 | 1.9938 | 0.0 | 88.52 Neigh | 0.0068517 | 0.0068517 | 0.0068517 | 0.0 | 0.30 Comm | 0.075609 | 0.075609 | 0.075609 | 0.0 | 3.36 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.04 Other | | 0.1751 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853882 -23.064508 -23.064508 9.5968539 -60.66569 63.484104 25.972148 -23.064508 0 853900 -23.064547 -23.064547 -1.1589194 -0.69136594 -1.313297 -1.4720954 -23.064547 0 854000 -23.06455 -23.06455 0.14845543 0.25137881 0.39722154 -0.20323405 -23.06455 0 854100 -23.06455 -23.06455 0.0099495258 0.016341863 0.035985148 -0.022478434 -23.06455 0 854200 -23.06455 -23.06455 0.0014546401 0.0051311045 0.0011606501 -0.0019278342 -23.06455 0 854300 -23.06455 -23.06455 -0.00015933401 0.00084273056 -5.1833884e-05 -0.0012688987 -23.06455 0 854400 -23.06455 -23.06455 1.3679758e-06 7.0166919e-05 -7.1426186e-05 5.3631946e-06 -23.06455 0 854500 -23.06455 -23.06455 1.4258376e-07 1.4291166e-07 4.0675805e-07 -1.2191843e-07 -23.06455 0 854574 -23.06455 -23.06455 2.2408806e-07 1.7227567e-07 2.6705833e-07 2.3293019e-07 -23.06455 0 Loop time of 2.11659 on 1 procs for 692 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 = -23.0645084091 -23.0645501174 -23.0645501174 Force two-norm initial, final = 0.0950293 4.18465e-10 Force max component initial, final = 0.0656169 2.75974e-10 Final line search alpha, max atom move = 1 2.75974e-10 Iterations, force evaluations = 692 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8065 | 1.8065 | 1.8065 | 0.0 | 85.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067586 | 0.067586 | 0.067586 | 0.0 | 3.19 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.04 Other | | 0.2415 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 854574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854574 -23.058427 -23.058427 29.31821 -54.71861 65.040392 77.632847 -23.058427 0 854600 -23.058633 -23.058633 5.2305051 -8.2352635 17.193278 6.7335008 -23.058633 0 854700 -23.058656 -23.058656 0.14399647 -0.028732323 0.44917735 0.011544379 -23.058656 0 854800 -23.058656 -23.058656 -0.0080761198 -0.12238401 0.035093526 0.063062127 -23.058656 0 854900 -23.058656 -23.058656 -0.0001712819 -0.003222625 0.0017656951 0.0009430842 -23.058656 0 854929 -23.058656 -23.058656 -8.6193594e-07 -5.706451e-06 1.2315513e-05 -9.1948697e-06 -23.058656 0 Loop time of 1.10853 on 1 procs for 355 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.058426931 -23.0586559276 -23.0586559276 Force two-norm initial, final = 0.121673 6.76579e-08 Force max component initial, final = 0.0802451 1.52857e-08 Final line search alpha, max atom move = 0.5 7.64286e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92336 | 0.92336 | 0.92336 | 0.0 | 83.30 Neigh | 0.026738 | 0.026738 | 0.026738 | 0.0 | 2.41 Comm | 0.04645 | 0.04645 | 0.04645 | 0.0 | 4.19 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.04 Other | | 0.1115 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854929 -23.05055 -23.05055 41.128945 -44.329703 61.807571 105.90897 -23.05055 0 855000 -23.05092 -23.05092 5.049754 6.1354551 8.7868658 0.22694114 -23.05092 0 855100 -23.050938 -23.050938 0.16614314 0.2541278 0.028884174 0.21541746 -23.050938 0 855200 -23.050938 -23.050938 0.0025233562 0.04430214 0.15572599 -0.19245807 -23.050938 0 855300 -23.050938 -23.050938 -0.020421916 -0.0079177167 -0.028707834 -0.024640199 -23.050938 0 855400 -23.050938 -23.050938 -0.001353601 -0.0011051602 0.0034515253 -0.0064071683 -23.050938 0 855442 -23.050938 -23.050938 0.0015195133 0.0016982695 0.00036042005 0.0024998504 -23.050938 0 Loop time of 1.66185 on 1 procs for 513 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 = -23.0505499356 -23.0509380391 -23.0509380391 Force two-norm initial, final = 0.138983 3.47706e-06 Force max component initial, final = 0.10949 2.58425e-06 Final line search alpha, max atom move = 1 2.58425e-06 Iterations, force evaluations = 513 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3626 | 1.3626 | 1.3626 | 0.0 | 82.00 Neigh | 0.096948 | 0.096948 | 0.096948 | 0.0 | 5.83 Comm | 0.042125 | 0.042125 | 0.042125 | 0.0 | 2.53 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.04 Other | | 0.1594 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 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 : 855442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855442 -23.042611 -23.042611 42.783364 -36.73043 53.31143 111.76909 -23.042611 0 855500 -23.043013 -23.043013 -0.48467548 -0.29870738 0.16541575 -1.3207348 -23.043013 0 855600 -23.043024 -23.043024 0.10249599 0.17204801 0.12595736 0.0094825841 -23.043024 0 855700 -23.043024 -23.043024 0.074730444 0.12835254 0.093712584 0.0021262068 -23.043024 0 855800 -23.043024 -23.043024 0.040091564 0.075253568 -0.0055286419 0.050549765 -23.043024 0 855900 -23.043024 -23.043024 5.7060889e-06 -1.651025e-05 6.4013904e-05 -3.0385387e-05 -23.043024 0 855928 -23.043024 -23.043024 -0.0013094609 -0.0014102155 -0.0012868812 -0.0012312858 -23.043024 0 Loop time of 1.48677 on 1 procs for 486 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 = -23.0426114332 -23.0430244033 -23.0430244033 Force two-norm initial, final = 0.138047 2.36293e-06 Force max component initial, final = 0.115575 1.45879e-06 Final line search alpha, max atom move = 1 1.45879e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2417 | 1.2417 | 1.2417 | 0.0 | 83.52 Neigh | 0.020724 | 0.020724 | 0.020724 | 0.0 | 1.39 Comm | 0.064666 | 0.064666 | 0.064666 | 0.0 | 4.35 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.03 Other | | 0.159 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59850 ave 59850 max 59850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59850 Ave neighs/atom = 515.948 Neighbor list builds = 20 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 : 855928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855928 -23.035649 -23.035649 36.175204 -29.152727 41.557775 96.120563 -23.035649 0 856000 -23.035966 -23.035966 -1.4990767 -0.8901664 -2.5504485 -1.0566153 -23.035966 0 856100 -23.035969 -23.035969 -0.019116005 -0.053696654 0.14877951 -0.15243087 -23.035969 0 856200 -23.035969 -23.035969 -0.00058864623 -0.0058901611 0.0032256568 0.00089856556 -23.035969 0 856300 -23.035969 -23.035969 -2.7062845e-06 0.00014803056 -0.00012805376 -2.8095659e-05 -23.035969 0 856400 -23.035969 -23.035969 -7.0075084e-05 -5.8541463e-05 -4.0438501e-05 -0.00011124529 -23.035969 0 856500 -23.035969 -23.035969 -3.2768506e-06 -8.0922909e-06 -3.924815e-06 2.1865539e-06 -23.035969 0 856557 -23.035969 -23.035969 1.1011209e-06 4.2707385e-06 2.1141183e-06 -3.081494e-06 -23.035969 0 Loop time of 1.89483 on 1 procs for 629 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 = -23.0356490785 -23.0359686118 -23.0359686118 Force two-norm initial, final = 0.116613 7.24693e-09 Force max component initial, final = 0.0994172 4.41856e-09 Final line search alpha, max atom move = 1 4.41856e-09 Iterations, force evaluations = 629 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6384 | 1.6384 | 1.6384 | 0.0 | 86.46 Neigh | 0.015562 | 0.015562 | 0.015562 | 0.0 | 0.82 Comm | 0.06486 | 0.06486 | 0.06486 | 0.0 | 3.42 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.04 Other | | 0.1752 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 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 : 856557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856557 -23.03018 -23.03018 28.605889 -20.881505 30.633368 76.065804 -23.03018 0 856600 -23.03037 -23.03037 -1.5969873 -1.7915669 -3.4319549 0.43255993 -23.03037 0 856700 -23.030381 -23.030381 0.037629074 0.11385167 0.057068237 -0.05803268 -23.030381 0 856800 -23.030381 -23.030381 0.02361749 0.066300344 -0.023014288 0.027566413 -23.030381 0 856900 -23.030381 -23.030381 0.0066020714 -0.0026141777 -0.0016614305 0.024081822 -23.030381 0 857000 -23.030381 -23.030381 -0.00095836911 -0.0013365257 -0.0011027559 -0.0004358257 -23.030381 0 857100 -23.030381 -23.030381 0.00012059789 0.00010854233 0.00023973868 1.3512666e-05 -23.030381 0 857200 -23.030381 -23.030381 -0.00012438731 -0.00039510137 -4.1951685e-05 6.3891117e-05 -23.030381 0 857300 -23.030381 -23.030381 -1.1992152e-06 -1.5064952e-06 -1.1051882e-06 -9.8596221e-07 -23.030381 0 857400 -23.030381 -23.030381 -7.9541479e-09 -2.6395017e-08 2.1380016e-08 -1.8847442e-08 -23.030381 0 857449 -23.030381 -23.030381 -3.9041954e-09 -6.4610402e-09 -1.3323111e-08 8.0715651e-09 -23.030381 0 Loop time of 2.77712 on 1 procs for 892 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 = -23.0301804328 -23.030380962 -23.030380962 Force two-norm initial, final = 0.0908632 1.81387e-11 Force max component initial, final = 0.0786909 1.37847e-11 Final line search alpha, max atom move = 1 1.37847e-11 Iterations, force evaluations = 892 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4646 | 2.4646 | 2.4646 | 0.0 | 88.75 Neigh | 0.018884 | 0.018884 | 0.018884 | 0.0 | 0.68 Comm | 0.079378 | 0.079378 | 0.079378 | 0.0 | 2.86 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.04 Other | | 0.213 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 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 : 857449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857449 -23.026533 -23.026533 20.097889 -12.52443 20.567705 52.250393 -23.026533 0 857500 -23.026623 -23.026623 0.27887467 0.49450824 0.090462228 0.25165354 -23.026623 0 857600 -23.026625 -23.026625 0.27015217 0.12485801 0.35582571 0.32977278 -23.026625 0 857700 -23.026626 -23.026626 -0.035989269 -0.077299113 0.16427309 -0.19494178 -23.026626 0 857800 -23.026626 -23.026626 0.022574704 0.017251398 0.01867869 0.031794024 -23.026626 0 857900 -23.026626 -23.026626 -0.0024514306 0.0012912859 -0.0025293609 -0.0061162168 -23.026626 0 858000 -23.026626 -23.026626 -0.0012475158 -0.0037535985 0.0010261503 -0.0010150993 -23.026626 0 858079 -23.026626 -23.026626 0.00014928403 -0.00013007212 0.00029121443 0.00028670979 -23.026626 0 Loop time of 1.94873 on 1 procs for 630 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 = -23.0265329106 -23.0266255601 -23.0266255601 Force two-norm initial, final = 0.0617325 4.85925e-07 Force max component initial, final = 0.0540627 3.01345e-07 Final line search alpha, max atom move = 1 3.01345e-07 Iterations, force evaluations = 630 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7256 | 1.7256 | 1.7256 | 0.0 | 88.55 Neigh | 0.012993 | 0.012993 | 0.012993 | 0.0 | 0.67 Comm | 0.033934 | 0.033934 | 0.033934 | 0.0 | 1.74 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.04 Other | | 0.1753 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 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 : 858079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858079 -23.024847 -23.024847 8.6430575 -6.7195268 8.8678909 23.780808 -23.024847 0 858100 -23.024865 -23.024865 -1.0680097 4.558703 -2.1299613 -5.6327707 -23.024865 0 858200 -23.024867 -23.024867 0.058050888 0.0044330552 0.067000134 0.10271947 -23.024867 0 858300 -23.024867 -23.024867 -0.051952679 -0.018580251 -0.044658956 -0.092618831 -23.024867 0 858400 -23.024867 -23.024867 0.00022854659 -0.00022705914 -8.2310639e-05 0.00099500956 -23.024867 0 858500 -23.024867 -23.024867 0.00011248574 0.00027762023 -7.9624849e-05 0.00013946184 -23.024867 0 858600 -23.024867 -23.024867 8.6927615e-06 1.3232596e-05 1.3052203e-05 -2.0651462e-07 -23.024867 0 858700 -23.024867 -23.024867 4.8124134e-06 1.0619972e-05 8.6902598e-06 -4.8729914e-06 -23.024867 0 858800 -23.024867 -23.024867 -1.0417972e-06 -3.8766128e-06 2.66912e-06 -1.9178988e-06 -23.024867 0 858803 -23.024867 -23.024867 4.8782085e-10 2.6794618e-07 9.141992e-08 -3.5790263e-07 -23.024867 0 Loop time of 2.17165 on 1 procs for 724 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0248470558 -23.024867294 -23.024867294 Force two-norm initial, final = 0.028224 7.54131e-10 Force max component initial, final = 0.0246086 3.70358e-10 Final line search alpha, max atom move = 0.5 1.85179e-10 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8188 | 1.8188 | 1.8188 | 0.0 | 83.75 Neigh | 0.010579 | 0.010579 | 0.010579 | 0.0 | 0.49 Comm | 0.066691 | 0.066691 | 0.066691 | 0.0 | 3.07 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.04 Other | | 0.2746 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 858803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858803 -23.02516 -23.02516 -1.6773721 0.19208038 -1.4600155 -3.7641812 -23.02516 0 858900 -23.02516 -23.02516 -7.3151767e-05 0.0020397334 0.0022445462 -0.0045037348 -23.02516 0 859000 -23.02516 -23.02516 7.5673241e-05 0.00018395483 2.9120127e-05 1.3944761e-05 -23.02516 0 859100 -23.02516 -23.02516 -1.8548917e-06 -7.5129156e-07 -2.3567511e-06 -2.4566326e-06 -23.02516 0 859200 -23.02516 -23.02516 2.5242548e-08 -4.3012928e-08 -1.0117489e-08 1.2885806e-07 -23.02516 0 859300 -23.02516 -23.02516 3.022744e-09 1.1169823e-08 1.3847978e-08 -1.5949569e-08 -23.02516 0 859400 -23.02516 -23.02516 -1.3654644e-08 -2.6118003e-08 -1.7341102e-08 2.495172e-09 -23.02516 0 859450 -23.02516 -23.02516 6.6426258e-09 9.7232572e-10 4.2762718e-09 1.467928e-08 -23.02516 0 Loop time of 1.90426 on 1 procs for 647 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 = -23.0251599669 -23.0251604119 -23.0251604119 Force two-norm initial, final = 0.0043203 1.62561e-11 Force max component initial, final = 0.00389542 1.51911e-11 Final line search alpha, max atom move = 1 1.51911e-11 Iterations, force evaluations = 647 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6162 | 1.6162 | 1.6162 | 0.0 | 84.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090296 | 0.090296 | 0.090296 | 0.0 | 4.74 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.04 Other | | 0.1968 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859450 -23.027461 -23.027461 -11.886291 6.9891783 -11.577717 -31.070335 -23.027461 0 859500 -23.027494 -23.027494 -0.94845858 -2.6617185 1.7277644 -1.9114216 -23.027494 0 859600 -23.027495 -23.027495 -0.013404852 -0.0069361899 0.036679857 -0.069958223 -23.027495 0 859700 -23.027495 -23.027495 -0.0011768758 0.0042053339 -0.0036433493 -0.0040926118 -23.027495 0 859800 -23.027495 -23.027495 -5.281189e-05 -5.7764402e-05 -0.0001593485 5.8677232e-05 -23.027495 0 859900 -23.027495 -23.027495 -8.6393232e-07 -7.3747013e-07 -5.9898717e-07 -1.2553397e-06 -23.027495 0 860000 -23.027495 -23.027495 9.8327614e-10 2.8173731e-09 3.0188259e-10 -1.6942728e-10 -23.027495 0 860053 -23.027495 -23.027495 -2.1007034e-10 -5.8977443e-10 -3.9332559e-10 3.52889e-10 -23.027495 0 Loop time of 1.84796 on 1 procs for 603 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 = -23.0274611795 -23.0274947446 -23.0274947446 Force two-norm initial, final = 0.0363483 1.14883e-12 Force max component initial, final = 0.0321533 6.10274e-13 Final line search alpha, max atom move = 1 6.10274e-13 Iterations, force evaluations = 603 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5799 | 1.5799 | 1.5799 | 0.0 | 85.49 Neigh | 0.012656 | 0.012656 | 0.012656 | 0.0 | 0.68 Comm | 0.04862 | 0.04862 | 0.04862 | 0.0 | 2.63 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.04 Other | | 0.206 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860053 -23.031683 -23.031683 -20.507238 15.591745 -21.438775 -55.674684 -23.031683 0 860100 -23.03179 -23.03179 1.0016946 3.8048521 -9.5228382 8.72307 -23.03179 0 860200 -23.031796 -23.031796 0.027438418 -0.11737396 0.13108922 0.068599991 -23.031796 0 860300 -23.031796 -23.031796 0.0610379 -0.07406534 0.11050991 0.14666913 -23.031796 0 860400 -23.031796 -23.031796 0.0069299263 0.024143551 -0.0053155164 0.0019617448 -23.031796 0 860500 -23.031796 -23.031796 0.0025211674 0.0027788204 0.0073662378 -0.0025815559 -23.031796 0 860600 -23.031796 -23.031796 0.00073232749 0.00068055982 0.0036498848 -0.0021334621 -23.031796 0 860700 -23.031796 -23.031796 0.00019221595 0.0022790955 0.0013790475 -0.0030814952 -23.031796 0 860774 -23.031796 -23.031796 -4.0928898e-05 -3.2012551e-05 -4.6769514e-05 -4.400463e-05 -23.031796 0 Loop time of 2.15388 on 1 procs for 721 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0316832746 -23.0317956858 -23.0317956858 Force two-norm initial, final = 0.0661475 4.28207e-07 Force max component initial, final = 0.0576109 7.86418e-08 Final line search alpha, max atom move = 0.5 3.93209e-08 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8663 | 1.8663 | 1.8663 | 0.0 | 86.65 Neigh | 0.010124 | 0.010124 | 0.010124 | 0.0 | 0.47 Comm | 0.065673 | 0.065673 | 0.065673 | 0.0 | 3.05 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.04 Other | | 0.2108 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 860774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860774 -23.037646 -23.037646 -28.418582 22.078788 -30.861061 -76.473472 -23.037646 0 860800 -23.037846 -23.037846 -3.6383355 -5.9339745 -1.1909742 -3.7900578 -23.037846 0 860900 -23.037866 -23.037866 0.4831767 0.15692451 0.80124661 0.49135899 -23.037866 0 861000 -23.037866 -23.037866 0.0036669029 0.0061589494 0.0033663416 0.0014754177 -23.037866 0 861100 -23.037866 -23.037866 0.020706811 0.013310547 0.019939584 0.028870303 -23.037866 0 861200 -23.037866 -23.037866 -0.00014442092 -0.00010236288 -7.3093085e-05 -0.00025780678 -23.037866 0 861281 -23.037866 -23.037866 2.6874875e-07 2.1024006e-07 4.0655558e-07 1.8945061e-07 -23.037866 0 Loop time of 1.526 on 1 procs for 507 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 = -23.0376460765 -23.037865712 -23.037865712 Force two-norm initial, final = 0.0916164 6.3604e-10 Force max component initial, final = 0.0791228 4.20582e-10 Final line search alpha, max atom move = 1 4.20582e-10 Iterations, force evaluations = 507 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3146 | 1.3146 | 1.3146 | 0.0 | 86.15 Neigh | 0.027886 | 0.027886 | 0.027886 | 0.0 | 1.83 Comm | 0.038714 | 0.038714 | 0.038714 | 0.0 | 2.54 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.04 Other | | 0.1442 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59676 ave 59676 max 59676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59676 Ave neighs/atom = 514.448 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 : 861281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861281 -23.044957 -23.044957 -34.713049 28.552591 -40.238565 -92.453174 -23.044957 0 861300 -23.04524 -23.04524 4.3576448 12.945312 2.7175296 -2.5899076 -23.04524 0 861400 -23.045283 -23.045283 0.1488284 -0.80279563 -0.44536764 1.6946485 -23.045283 0 861500 -23.045284 -23.045284 0.12401642 0.049576853 0.047754144 0.27471826 -23.045284 0 861600 -23.045284 -23.045284 0.0054535251 -0.20263398 -0.044738399 0.26373296 -23.045284 0 861700 -23.045284 -23.045284 -0.00049890609 0.0003075484 0.00074369387 -0.0025479605 -23.045284 0 861800 -23.045284 -23.045284 0.00023383868 0.00045569449 -0.00061153481 0.00085735635 -23.045284 0 861900 -23.045284 -23.045284 0.00029070917 0.0007339948 0.00019358232 -5.544962e-05 -23.045284 0 862000 -23.045284 -23.045284 3.558385e-05 4.8523366e-05 3.8353816e-05 1.9874369e-05 -23.045284 0 862100 -23.045284 -23.045284 1.2197741e-07 8.139852e-07 9.2171795e-07 -1.3697709e-06 -23.045284 0 862200 -23.045284 -23.045284 7.8427802e-12 2.0977318e-10 -5.3931072e-11 -1.3231376e-10 -23.045284 0 862281 -23.045284 -23.045284 1.4430763e-09 6.7788979e-10 2.3466605e-09 1.3046785e-09 -23.045284 0 Loop time of 2.94695 on 1 procs for 1000 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 = -23.0449567498 -23.0452838415 -23.0452838415 Force two-norm initial, final = 0.112355 2.89032e-12 Force max component initial, final = 0.0956391 2.42717e-12 Final line search alpha, max atom move = 1 2.42717e-12 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5497 | 2.5497 | 2.5497 | 0.0 | 86.52 Neigh | 0.054369 | 0.054369 | 0.054369 | 0.0 | 1.84 Comm | 0.079008 | 0.079008 | 0.079008 | 0.0 | 2.68 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.04 Other | | 0.2626 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 862281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862281 -23.052947 -23.052947 -38.667505 35.660444 -49.059979 -102.60298 -23.052947 0 862300 -23.053285 -23.053285 -10.63148 -2.6450009 -15.23157 -14.017869 -23.053285 0 862400 -23.053337 -23.053337 -0.49264219 -0.098484437 -1.6565176 0.27707543 -23.053337 0 862500 -23.053337 -23.053337 -0.23344512 -0.3941542 -0.27058736 -0.035593787 -23.053337 0 862600 -23.053338 -23.053338 -0.33673154 -0.2057637 -0.6588758 -0.14555511 -23.053338 0 862700 -23.053338 -23.053338 0.011823653 0.040678056 -0.012087286 0.0068801888 -23.053338 0 862800 -23.053338 -23.053338 -5.7350816e-05 -0.00014035736 0.00020022189 -0.00023191698 -23.053338 0 862900 -23.053338 -23.053338 -1.6318821e-05 -1.7227226e-05 -1.4258635e-05 -1.7470603e-05 -23.053338 0 863000 -23.053338 -23.053338 -1.0481482e-07 1.8354472e-06 -2.5874047e-06 4.3751305e-07 -23.053338 0 863005 -23.053338 -23.053338 4.1390011e-09 4.2618064e-09 5.3557662e-09 2.7994307e-09 -23.053338 0 Loop time of 2.19116 on 1 procs for 724 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0529468073 -23.0533377426 -23.0533377426 Force two-norm initial, final = 0.12734 1.45236e-10 Force max component initial, final = 0.106116 3.62849e-11 Final line search alpha, max atom move = 0.5 1.81425e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7803 | 1.7803 | 1.7803 | 0.0 | 81.25 Neigh | 0.069797 | 0.069797 | 0.069797 | 0.0 | 3.19 Comm | 0.083257 | 0.083257 | 0.083257 | 0.0 | 3.80 Output | 0.013916 | 0.013916 | 0.013916 | 0.0 | 0.64 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.04 Other | | 0.2431 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 863005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863005 -23.060488 -23.060488 -34.576999 44.453097 -56.4703 -91.713794 -23.060488 0 863100 -23.060819 -23.060819 0.16251045 -0.05750663 -0.50895122 1.0539892 -23.060819 0 863200 -23.060824 -23.060824 0.3600608 0.0022884592 0.52605107 0.55184285 -23.060824 0 863300 -23.060824 -23.060824 0.3367927 0.35601368 0.46699821 0.18736621 -23.060824 0 863400 -23.060824 -23.060824 -0.014188422 -0.010586806 -0.042916287 0.010937826 -23.060824 0 863500 -23.060824 -23.060824 -0.0018144605 -0.0064933034 0.0042691399 -0.0032192179 -23.060824 0 863600 -23.060824 -23.060824 -0.00069818518 -0.00041838148 0.0022740745 -0.0039502486 -23.060824 0 863700 -23.060824 -23.060824 -0.00026448851 -0.00052365802 -7.0348503e-05 -0.000199459 -23.060824 0 863711 -23.060824 -23.060824 -3.8398882e-07 -2.6762959e-07 8.2432638e-07 -1.7086632e-06 -23.060824 0 Loop time of 2.06083 on 1 procs for 706 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0604883881 -23.060824328 -23.060824328 Force two-norm initial, final = 0.124083 1.3716e-07 Force max component initial, final = 0.0948317 2.97406e-08 Final line search alpha, max atom move = 0.5 1.48703e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7548 | 1.7548 | 1.7548 | 0.0 | 85.15 Neigh | 0.030258 | 0.030258 | 0.030258 | 0.0 | 1.47 Comm | 0.092633 | 0.092633 | 0.092633 | 0.0 | 4.49 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.04 Other | | 0.1822 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 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 : 863711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863711 -23.065807 -23.065807 -23.90699 52.983598 -61.172016 -63.532553 -23.065807 0 863800 -23.065976 -23.065976 -0.019003284 -0.11642706 0.49161755 -0.43220034 -23.065976 0 863900 -23.065977 -23.065977 0.061258946 0.027980797 0.089467018 0.066329022 -23.065977 0 864000 -23.065977 -23.065977 0.00064680602 0.00073600605 0.00098021625 0.00022419575 -23.065977 0 864100 -23.065977 -23.065977 5.5228481e-05 2.4081882e-05 6.7664121e-05 7.3939442e-05 -23.065977 0 864200 -23.065977 -23.065977 4.014065e-05 3.1222452e-05 4.0096014e-05 4.9103483e-05 -23.065977 0 864300 -23.065977 -23.065977 1.0299446e-05 1.2145956e-05 6.1529475e-06 1.2599433e-05 -23.065977 0 864400 -23.065977 -23.065977 3.3343368e-05 2.0133471e-05 4.3573434e-05 3.63232e-05 -23.065977 0 864417 -23.065977 -23.065977 -1.0487638e-08 -8.3355966e-08 2.2901239e-07 -1.7711934e-07 -23.065977 0 Loop time of 2.18482 on 1 procs for 706 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0658066483 -23.0659769747 -23.0659769747 Force two-norm initial, final = 0.10836 1.11676e-08 Force max component initial, final = 0.0656789 3.02583e-09 Final line search alpha, max atom move = 0.5 1.51291e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.875 | 1.875 | 1.875 | 0.0 | 85.82 Neigh | 0.037638 | 0.037638 | 0.037638 | 0.0 | 1.72 Comm | 0.066194 | 0.066194 | 0.066194 | 0.0 | 3.03 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.04 Other | | 0.2051 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 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 : 864417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864417 -23.066703 -23.066703 -3.3671625 60.763448 -61.443512 -9.4214242 -23.066703 0 864500 -23.066723 -23.066723 -0.0033413002 -0.00093378948 0.0058002992 -0.01489041 -23.066723 0 864600 -23.066723 -23.066723 -1.642894e-05 0.00027636156 0.00021145861 -0.000537107 -23.066723 0 864700 -23.066723 -23.066723 1.741601e-05 6.7737266e-05 -3.3373219e-05 1.7883983e-05 -23.066723 0 864784 -23.066723 -23.066723 3.3507996e-08 1.5794865e-07 2.1296918e-07 -2.7039385e-07 -23.066723 0 Loop time of 1.05017 on 1 procs for 367 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0667027482 -23.0667230285 -23.0667230285 Force two-norm initial, final = 0.0899042 9.78999e-10 Force max component initial, final = 0.0635106 2.79493e-10 Final line search alpha, max atom move = 0.5 1.39746e-10 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86151 | 0.86151 | 0.86151 | 0.0 | 82.03 Neigh | 0.014773 | 0.014773 | 0.014773 | 0.0 | 1.41 Comm | 0.050051 | 0.050051 | 0.050051 | 0.0 | 4.77 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.04 Other | | 0.1234 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 864784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864784 -23.061262 -23.061262 26.023253 64.825607 -56.107702 69.351853 -23.061262 0 864800 -23.061423 -23.061423 0.88415679 -3.1958235 -0.32184677 6.1701406 -23.061423 0 864900 -23.061449 -23.061449 -0.5825619 -1.2085282 -0.1623202 -0.37683731 -23.061449 0 865000 -23.061449 -23.061449 -0.22862649 -0.13339905 -0.58044715 0.027966721 -23.061449 0 865100 -23.061449 -23.061449 -0.0027370757 -0.0051786382 -0.0039649439 0.0009323551 -23.061449 0 865200 -23.061449 -23.061449 0.00048019336 0.00035498263 0.00033523612 0.00075036134 -23.061449 0 865256 -23.061449 -23.061449 -0.0013307128 -0.0015340248 -0.0013245942 -0.0011335195 -23.061449 0 Loop time of 1.4018 on 1 procs for 472 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 = -23.0612616577 -23.0614490427 -23.0614490427 Force two-norm initial, final = 0.116224 2.40743e-06 Force max component initial, final = 0.0716836 1.58548e-06 Final line search alpha, max atom move = 1 1.58548e-06 Iterations, force evaluations = 472 943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1697 | 1.1697 | 1.1697 | 0.0 | 83.44 Neigh | 0.027752 | 0.027752 | 0.027752 | 0.0 | 1.98 Comm | 0.058238 | 0.058238 | 0.058238 | 0.0 | 4.15 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.04 Other | | 0.1455 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 13 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 : 865256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865256 -23.049075 -23.049075 58.406525 61.813207 -46.147905 159.55427 -23.049075 0 865300 -23.049895 -23.049895 -9.6223825 -17.599636 -14.994772 3.7272605 -23.049895 0 865400 -23.049945 -23.049945 0.12637831 0.43574184 -0.10860737 0.052000475 -23.049945 0 865500 -23.049945 -23.049945 0.00222546 0.00084498401 -0.0030499772 0.0088813731 -23.049945 0 865600 -23.049945 -23.049945 0.00025266357 0.00039242244 0.00028067572 8.4892548e-05 -23.049945 0 865661 -23.049945 -23.049945 -0.0001689704 3.1441355e-05 -0.00026899903 -0.00026935353 -23.049945 0 Loop time of 1.22644 on 1 procs for 405 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 = -23.0490753642 -23.0499449175 -23.0499449175 Force two-norm initial, final = 0.190458 4.0078e-07 Force max component initial, final = 0.164942 2.78421e-07 Final line search alpha, max atom move = 1 2.78421e-07 Iterations, force evaluations = 405 809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99115 | 0.99115 | 0.99115 | 0.0 | 80.81 Neigh | 0.093488 | 0.093488 | 0.093488 | 0.0 | 7.62 Comm | 0.049845 | 0.049845 | 0.049845 | 0.0 | 4.06 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.03 Other | | 0.09145 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 31 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 : 865661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865661 -23.031783 -23.031783 86.886462 52.726777 -33.433686 241.3663 -23.031783 0 865700 -23.033489 -23.033489 -15.501163 -54.822542 3.7077314 4.6113202 -23.033489 0 865800 -23.033613 -23.033613 -0.44826266 -0.057729656 -0.8677563 -0.41930203 -23.033613 0 865900 -23.033615 -23.033615 0.084983842 0.11288132 0.043594694 0.098475517 -23.033615 0 866000 -23.033615 -23.033615 0.0044604362 0.001167169 0.0034258184 0.0087883212 -23.033615 0 866100 -23.033615 -23.033615 0.0018833234 -0.0010043887 0.0049292341 0.0017251247 -23.033615 0 866200 -23.033615 -23.033615 -0.0035656057 -0.001512075 -0.0029243868 -0.0062603552 -23.033615 0 866300 -23.033615 -23.033615 -0.0001588367 0.0002117427 -0.00037655976 -0.00031169305 -23.033615 0 866379 -23.033615 -23.033615 0.00019324442 0.00018508061 0.00019781394 0.0001968387 -23.033615 0 Loop time of 2.23887 on 1 procs for 718 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0317829632 -23.0336145477 -23.0336145477 Force two-norm initial, final = 0.269181 5.19698e-07 Force max component initial, final = 0.249594 2.04676e-07 Final line search alpha, max atom move = 0.5 1.02338e-07 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.819 | 1.819 | 1.819 | 0.0 | 81.24 Neigh | 0.10251 | 0.10251 | 0.10251 | 0.0 | 4.58 Comm | 0.052937 | 0.052937 | 0.052937 | 0.0 | 2.36 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.04 Other | | 0.2635 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 866379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866379 -23.012089 -23.012089 103.3758 38.133196 -22.10965 294.10384 -23.012089 0 866400 -23.014439 -23.014439 30.771447 9.0743953 63.518838 19.721108 -23.014439 0 866500 -23.01467 -23.01467 0.13925867 1.2682194 -1.5925615 0.74211809 -23.01467 0 866600 -23.014671 -23.014671 0.040630539 0.03331743 0.064806154 0.023768033 -23.014671 0 866684 -23.014671 -23.014671 7.04624e-05 0.00018622624 2.4687132e-05 4.7382631e-07 -23.014671 0 Loop time of 1.00114 on 1 procs for 305 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0120889277 -23.0146714915 -23.0146714915 Force two-norm initial, final = 0.321443 4.54073e-07 Force max component initial, final = 0.304272 1.92793e-07 Final line search alpha, max atom move = 0.5 9.63966e-08 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77848 | 0.77848 | 0.77848 | 0.0 | 77.76 Neigh | 0.075872 | 0.075872 | 0.075872 | 0.0 | 7.58 Comm | 0.031104 | 0.031104 | 0.031104 | 0.0 | 3.11 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.03 Other | | 0.1153 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 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 : 866684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866684 -22.992283 -22.992283 108.41982 23.676173 -13.288094 314.87138 -22.992283 0 866700 -22.994753 -22.994753 28.00732 27.499288 43.438555 13.084116 -22.994753 0 866800 -22.995139 -22.995139 -0.32352497 -0.93758948 0.089992478 -0.1229779 -22.995139 0 866900 -22.995147 -22.995147 0.051080344 0.083785656 0.030816319 0.038639058 -22.995147 0 867000 -22.995147 -22.995147 0.00083913955 -0.0020987783 0.0056466494 -0.0010304524 -22.995147 0 867040 -22.995147 -22.995147 2.6593686e-06 4.4760968e-06 3.5109294e-06 -8.9204177e-09 -22.995147 0 Loop time of 1.15301 on 1 procs for 356 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9922831609 -22.9951472452 -22.9951472452 Force two-norm initial, final = 0.341608 2.68837e-07 Force max component initial, final = 0.325946 5.57855e-08 Final line search alpha, max atom move = 0.5 2.78928e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89908 | 0.89908 | 0.89908 | 0.0 | 77.98 Neigh | 0.068738 | 0.068738 | 0.068738 | 0.0 | 5.96 Comm | 0.045947 | 0.045947 | 0.045947 | 0.0 | 3.98 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.04 Other | | 0.1387 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 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 : 867040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867040 -22.973727 -22.973727 103.64377 8.4207393 -7.4161709 309.92673 -22.973727 0 867100 -22.976389 -22.976389 3.4063879 -0.63742991 7.510753 3.3458405 -22.976389 0 867200 -22.976451 -22.976451 0.46749787 0.39632842 0.42057831 0.58558686 -22.976451 0 867300 -22.976452 -22.976452 0.38236105 0.1096218 0.36112629 0.67633506 -22.976452 0 867400 -22.976452 -22.976452 0.0046954646 0.035299283 0.035691925 -0.056904814 -22.976452 0 867500 -22.976452 -22.976452 -0.000587672 0.0014463639 -0.00047963719 -0.0027297427 -22.976452 0 867600 -22.976452 -22.976452 0.00018195745 0.0044652447 -0.00178001 -0.0021393623 -22.976452 0 867622 -22.976452 -22.976452 -0.0019973164 -0.0012786332 0.00025123035 -0.0049645464 -22.976452 0 Loop time of 1.78378 on 1 procs for 582 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 = -22.9737273251 -22.9764520279 -22.9764520279 Force two-norm initial, final = 0.335151 5.36971e-06 Force max component initial, final = 0.321031 5.14209e-06 Final line search alpha, max atom move = 1 5.14209e-06 Iterations, force evaluations = 582 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4538 | 1.4538 | 1.4538 | 0.0 | 81.50 Neigh | 0.088914 | 0.088914 | 0.088914 | 0.0 | 4.98 Comm | 0.073351 | 0.073351 | 0.073351 | 0.0 | 4.11 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.03 Other | | 0.167 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 867622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867622 -22.956996 -22.956996 96.076025 0.41909195 -3.4649956 291.27398 -22.956996 0 867700 -22.959333 -22.959333 -24.50921 4.7547343 -30.491514 -47.790849 -22.959333 0 867800 -22.959368 -22.959368 -0.25145763 -0.62635487 1.0598161 -1.1878341 -22.959368 0 867900 -22.959369 -22.959369 -0.43630033 -0.35335788 -0.56561899 -0.38992412 -22.959369 0 868000 -22.95937 -22.95937 -0.046089074 -0.15339085 0.092765944 -0.07764232 -22.95937 0 868100 -22.95937 -22.95937 -0.00020205322 -0.0014341968 0.00042277694 0.00040526018 -22.95937 0 868200 -22.95937 -22.95937 -2.6636752e-05 -0.00014178127 -0.00020929553 0.00027116654 -22.95937 0 868300 -22.95937 -22.95937 -2.70224e-07 -3.1251129e-07 -7.2676107e-07 2.2860036e-07 -22.95937 0 868378 -22.95937 -22.95937 -3.0636338e-08 3.5568006e-08 -3.5529547e-08 -9.1947474e-08 -22.95937 0 Loop time of 2.3371 on 1 procs for 756 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 = -22.9569955693 -22.9593695414 -22.9593695414 Force two-norm initial, final = 0.314543 1.6021e-10 Force max component initial, final = 0.3019 9.52983e-11 Final line search alpha, max atom move = 1 9.52983e-11 Iterations, force evaluations = 756 1511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9958 | 1.9958 | 1.9958 | 0.0 | 85.40 Neigh | 0.08947 | 0.08947 | 0.08947 | 0.0 | 3.83 Comm | 0.0547 | 0.0547 | 0.0547 | 0.0 | 2.34 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.04 Other | | 0.1961 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 868378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868378 -22.942328 -22.942328 85.852548 -5.005504 -1.2721121 263.83526 -22.942328 0 868400 -22.944046 -22.944046 5.4742667 2.367203 0.57847192 13.477125 -22.944046 0 868500 -22.944267 -22.944267 1.6133969 0.60821621 2.4779276 1.7540467 -22.944267 0 868600 -22.944267 -22.944267 -0.15104744 -0.11781336 0.099835202 -0.43516416 -22.944267 0 868700 -22.944267 -22.944267 -0.22195377 -0.40444149 0.10125596 -0.3626758 -22.944267 0 868800 -22.944268 -22.944268 -0.0096342092 -0.14818682 0.054916305 0.064367891 -22.944268 0 868900 -22.944268 -22.944268 -0.0011966884 -0.0013458715 0.0001789475 -0.0024231412 -22.944268 0 869000 -22.944268 -22.944268 0.0015822196 0.0019167393 0.0014630594 0.0013668601 -22.944268 0 869100 -22.944268 -22.944268 7.0650751e-05 5.835684e-05 8.0779022e-05 7.2816391e-05 -22.944268 0 869102 -22.944268 -22.944268 0.00017740325 0.00011506386 0.00029650029 0.0001206456 -22.944268 0 Loop time of 2.22732 on 1 procs for 724 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 = -22.942327969 -22.9442675433 -22.9442675433 Force two-norm initial, final = 0.284705 3.63538e-07 Force max component initial, final = 0.273627 3.07662e-07 Final line search alpha, max atom move = 1 3.07662e-07 Iterations, force evaluations = 724 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.883 | 1.883 | 1.883 | 0.0 | 84.54 Neigh | 0.065555 | 0.065555 | 0.065555 | 0.0 | 2.94 Comm | 0.068239 | 0.068239 | 0.068239 | 0.0 | 3.06 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.04 Other | | 0.2095 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59678 ave 59678 max 59678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59678 Ave neighs/atom = 514.466 Neighbor list builds = 33 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 : 869102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869102 -22.94541 -22.94541 -5.8196618 -1.3689484 2.1332562 -18.223293 -22.94541 0 869200 -22.945421 -22.945421 -0.00054182194 -0.0014783456 -0.0068366684 0.0066895482 -22.945421 0 869300 -22.945421 -22.945421 -0.00056198471 -0.00051402141 -0.00056895651 -0.00060297621 -22.945421 0 869400 -22.945421 -22.945421 -8.2752967e-06 -1.0838675e-05 -1.3745611e-05 -2.41604e-07 -22.945421 0 869457 -22.945421 -22.945421 -5.6615268e-09 -1.549955e-08 2.1789427e-08 -2.3274457e-08 -22.945421 0 Loop time of 1.06963 on 1 procs for 355 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9454102749 -22.9454210384 -22.9454210384 Force two-norm initial, final = 0.0198293 1.64386e-09 Force max component initial, final = 0.0189105 5.22466e-10 Final line search alpha, max atom move = 0.5 2.61233e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86763 | 0.86763 | 0.86763 | 0.0 | 81.11 Neigh | 0.0024722 | 0.0024722 | 0.0024722 | 0.0 | 0.23 Comm | 0.035071 | 0.035071 | 0.035071 | 0.0 | 3.28 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.04 Other | | 0.164 | | | 15.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59662 ave 59662 max 59662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59662 Ave neighs/atom = 514.328 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869457 -22.930912 -22.930912 74.083039 -8.7461351 -0.15626568 231.15152 -22.930912 0 869500 -22.932327 -22.932327 1.4608128 -1.2128564 3.8774513 1.7178435 -22.932327 0 869600 -22.9324 -22.9324 -0.77047801 -1.2480466 -1.6032966 0.53990915 -22.9324 0 869700 -22.932401 -22.932401 0.21642331 0.52929533 0.2494798 -0.12950519 -22.932401 0 869800 -22.932401 -22.932401 -0.049361895 -0.049610938 -0.045179682 -0.053295066 -22.932401 0 869900 -22.932401 -22.932401 -0.0067356112 -0.010448871 -0.0034949776 -0.006262985 -22.932401 0 870000 -22.932401 -22.932401 0.0010096623 -0.00067615077 0.0040826236 -0.00037748587 -22.932401 0 870100 -22.932401 -22.932401 2.7163848e-05 3.3580893e-05 0.00023734312 -0.00018943247 -22.932401 0 870200 -22.932401 -22.932401 -4.4099213e-05 -6.2649772e-05 5.7708935e-06 -7.5418759e-05 -22.932401 0 870300 -22.932401 -22.932401 1.2956253e-05 1.0200962e-06 2.2920551e-05 1.4928112e-05 -22.932401 0 870400 -22.932401 -22.932401 -9.2887633e-06 -1.2122435e-05 -6.8688066e-06 -8.8750485e-06 -22.932401 0 870429 -22.932401 -22.932401 2.6923945e-06 -3.7270276e-06 3.9947606e-06 7.8094505e-06 -22.932401 0 Loop time of 2.94598 on 1 procs for 972 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 = -22.9309117748 -22.9324009437 -22.9324009437 Force two-norm initial, final = 0.249397 9.98001e-09 Force max component initial, final = 0.239857 8.10352e-09 Final line search alpha, max atom move = 1 8.10352e-09 Iterations, force evaluations = 972 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4587 | 2.4587 | 2.4587 | 0.0 | 83.46 Neigh | 0.06261 | 0.06261 | 0.06261 | 0.0 | 2.13 Comm | 0.14564 | 0.14564 | 0.14564 | 0.0 | 4.94 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.04 Other | | 0.2777 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59617 ave 59617 max 59617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59617 Ave neighs/atom = 513.94 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 : 870429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870429 -22.920321 -22.920321 61.998588 -11.042327 0.39564167 196.64245 -22.920321 0 870500 -22.921392 -22.921392 9.5628258 24.741597 -4.1793201 8.1262001 -22.921392 0 870600 -22.921411 -22.921411 0.28597259 -0.11524948 0.69398517 0.27918208 -22.921411 0 870700 -22.921411 -22.921411 0.019528949 0.029792765 0.0054777941 0.023316288 -22.921411 0 870800 -22.921411 -22.921411 0.0027554001 0.011619825 0.0035304141 -0.0068840383 -22.921411 0 870900 -22.921411 -22.921411 8.0171948e-05 4.0747815e-05 0.00039524567 -0.00019547764 -22.921411 0 871000 -22.921411 -22.921411 8.7117052e-07 7.8873656e-05 -2.2112808e-05 -5.4147337e-05 -22.921411 0 871100 -22.921411 -22.921411 2.2520743e-06 -6.7225207e-06 1.6591116e-05 -3.1123725e-06 -22.921411 0 871113 -22.921411 -22.921411 1.3298739e-06 7.2005461e-07 2.1867465e-06 1.0828206e-06 -22.921411 0 Loop time of 2.06723 on 1 procs for 684 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 = -22.920320869 -22.9214113728 -22.9214113728 Force two-norm initial, final = 0.212289 3.19031e-09 Force max component initial, final = 0.204153 2.27117e-09 Final line search alpha, max atom move = 1 2.27117e-09 Iterations, force evaluations = 684 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6887 | 1.6887 | 1.6887 | 0.0 | 81.69 Neigh | 0.05695 | 0.05695 | 0.05695 | 0.0 | 2.75 Comm | 0.083872 | 0.083872 | 0.083872 | 0.0 | 4.06 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.04 Other | | 0.2367 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59532 ave 59532 max 59532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59532 Ave neighs/atom = 513.207 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 : 871113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871113 -22.911609 -22.911609 50.677495 -11.617338 0.87396882 162.77585 -22.911609 0 871200 -22.912362 -22.912362 1.0693843 1.2728347 0.41703031 1.518288 -22.912362 0 871300 -22.912365 -22.912365 0.071116108 0.15676144 0.16569669 -0.1091098 -22.912365 0 871400 -22.912365 -22.912365 0.084944049 0.18279462 0.15217395 -0.080136415 -22.912365 0 871500 -22.912365 -22.912365 0.013085362 0.0054752138 0.049836333 -0.016055459 -22.912365 0 871600 -22.912365 -22.912365 0.00047600253 -0.0067060814 0.010495199 -0.0023611103 -22.912365 0 871700 -22.912365 -22.912365 0.00018261632 0.00028360946 0.00044400618 -0.00017976668 -22.912365 0 871800 -22.912365 -22.912365 2.8806085e-05 7.1817279e-06 5.5748069e-05 2.3488459e-05 -22.912365 0 871823 -22.912365 -22.912365 -9.2664029e-09 -7.1623402e-08 -6.0790818e-08 1.0461501e-07 -22.912365 0 Loop time of 2.12334 on 1 procs for 710 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9116091875 -22.9123653929 -22.9123653929 Force two-norm initial, final = 0.175841 1.21776e-09 Force max component initial, final = 0.169068 2.70275e-10 Final line search alpha, max atom move = 0.5 1.35138e-10 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8284 | 1.8284 | 1.8284 | 0.0 | 86.11 Neigh | 0.041588 | 0.041588 | 0.041588 | 0.0 | 1.96 Comm | 0.068961 | 0.068961 | 0.068961 | 0.0 | 3.25 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.03 Other | | 0.1835 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59492 ave 59492 max 59492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59492 Ave neighs/atom = 512.862 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 : 871823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871823 -22.904678 -22.904678 40.26081 -10.304401 1.1112288 129.9756 -22.904678 0 871900 -22.905163 -22.905163 0.060087788 4.5504582 -0.47440691 -3.8957879 -22.905163 0 872000 -22.905166 -22.905166 0.0048550206 0.029819622 0.0058367839 -0.021091344 -22.905166 0 872100 -22.905166 -22.905166 -0.00062717658 -0.00081403619 -0.00029541809 -0.00077207545 -22.905166 0 872200 -22.905166 -22.905166 8.9059944e-06 -5.9632405e-07 -1.9759012e-06 2.9290208e-05 -22.905166 0 872300 -22.905166 -22.905166 2.7846716e-07 3.4838408e-07 1.7788408e-07 3.0913333e-07 -22.905166 0 872400 -22.905166 -22.905166 8.5485043e-10 1.1420792e-09 9.0331487e-10 5.1915725e-10 -22.905166 0 872415 -22.905166 -22.905166 -8.9434235e-11 1.1914577e-10 -2.512823e-10 -1.3616618e-10 -22.905166 0 Loop time of 1.78557 on 1 procs for 592 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 = -22.9046778066 -22.9051662792 -22.9051662792 Force two-norm initial, final = 0.140453 4.07949e-13 Force max component initial, final = 0.135051 2.61166e-13 Final line search alpha, max atom move = 1 2.61166e-13 Iterations, force evaluations = 592 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5179 | 1.5179 | 1.5179 | 0.0 | 85.01 Neigh | 0.054452 | 0.054452 | 0.054452 | 0.0 | 3.05 Comm | 0.062874 | 0.062874 | 0.062874 | 0.0 | 3.52 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.04 Other | | 0.1496 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59532 ave 59532 max 59532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59532 Ave neighs/atom = 513.207 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 : 872415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872415 -22.899433 -22.899433 29.701783 -8.6469334 0.036349268 97.715932 -22.899433 0 872500 -22.899714 -22.899714 -0.051397421 -1.1921534 0.68710808 0.35085301 -22.899714 0 872600 -22.899716 -22.899716 0.0021312645 -0.021261591 0.068758668 -0.041103283 -22.899716 0 872700 -22.899716 -22.899716 0.00019691237 0.00037941078 -0.00031577031 0.00052709663 -22.899716 0 872800 -22.899716 -22.899716 -3.8082206e-06 -1.2452442e-05 2.2986997e-07 7.9791005e-07 -22.899716 0 872900 -22.899716 -22.899716 -5.1995376e-06 -6.8897846e-06 2.1667386e-06 -1.0875567e-05 -22.899716 0 873000 -22.899716 -22.899716 -1.9001739e-07 -1.4353525e-06 1.6543095e-06 -7.8900916e-07 -22.899716 0 873100 -22.899716 -22.899716 -3.0389128e-08 7.5273278e-10 -1.7958398e-08 -7.3961718e-08 -22.899716 0 873121 -22.899716 -22.899716 1.8221376e-10 2.6862359e-09 4.1965969e-10 -2.5592543e-09 -22.899716 0 Loop time of 2.08519 on 1 procs for 706 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.8994329675 -22.8997162949 -22.8997162949 Force two-norm initial, final = 0.105678 2.89446e-11 Force max component initial, final = 0.101563 7.38755e-12 Final line search alpha, max atom move = 0.5 3.69378e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7989 | 1.7989 | 1.7989 | 0.0 | 86.27 Neigh | 0.050038 | 0.050038 | 0.050038 | 0.0 | 2.40 Comm | 0.036478 | 0.036478 | 0.036478 | 0.0 | 1.75 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.04 Other | | 0.1988 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59532 ave 59532 max 59532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59532 Ave neighs/atom = 513.207 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 : 873121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873121 -22.895802 -22.895802 20.202172 -6.7008434 0.32069925 66.986659 -22.895802 0 873200 -22.895937 -22.895937 0.053946051 0.20554192 0.1158215 -0.15952527 -22.895937 0 873300 -22.895937 -22.895937 -0.010408897 -0.08066699 -0.012435222 0.06187552 -22.895937 0 873400 -22.895938 -22.895938 0.039398003 0.049046141 -0.083982804 0.15313067 -22.895938 0 873500 -22.895938 -22.895938 -0.0023048406 0.0067766345 -0.011453597 -0.0022375596 -22.895938 0 873600 -22.895938 -22.895938 3.539028e-05 0.00023528198 -7.5761989e-06 -0.00012153494 -22.895938 0 873700 -22.895938 -22.895938 4.1435995e-06 -2.5912163e-05 2.9012264e-05 9.3306973e-06 -22.895938 0 873800 -22.895938 -22.895938 4.8673653e-10 5.841448e-09 -9.1113114e-09 4.730073e-09 -22.895938 0 873871 -22.895938 -22.895938 2.6491984e-09 2.2977675e-09 2.4872008e-09 3.162627e-09 -22.895938 0 Loop time of 2.24069 on 1 procs for 750 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 = -22.8958016169 -22.8959375545 -22.8959375545 Force two-norm initial, final = 0.0725428 6.85764e-12 Force max component initial, final = 0.0696403 3.28792e-12 Final line search alpha, max atom move = 1 3.28792e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9727 | 1.9727 | 1.9727 | 0.0 | 88.04 Neigh | 0.023351 | 0.023351 | 0.023351 | 0.0 | 1.04 Comm | 0.055703 | 0.055703 | 0.055703 | 0.0 | 2.49 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.04 Other | | 0.1879 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59524 ave 59524 max 59524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59524 Ave neighs/atom = 513.138 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 : 873871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873871 -22.893733 -22.893733 11.146062 -3.8755174 -0.3489442 37.662649 -22.893733 0 873900 -22.893775 -22.893775 -1.0310206 -2.2882932 0.70003613 -1.5048048 -22.893775 0 874000 -22.893777 -22.893777 0.16702374 -0.060075116 -0.083996711 0.64514305 -22.893777 0 874100 -22.893777 -22.893777 -0.051112553 -0.050396081 -0.0576651 -0.045276477 -22.893777 0 874200 -22.893777 -22.893777 -0.012395405 -0.021649221 -0.021495941 0.0059589457 -22.893777 0 874254 -22.893777 -22.893777 0.001486605 0.0020727133 0.0060793013 -0.0036921996 -22.893777 0 Loop time of 1.1438 on 1 procs for 383 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 = -22.8937329095 -22.8937772144 -22.8937772144 Force two-norm initial, final = 0.0408236 8.23782e-06 Force max component initial, final = 0.039161 6.3217e-06 Final line search alpha, max atom move = 1 6.3217e-06 Iterations, force evaluations = 383 765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98632 | 0.98632 | 0.98632 | 0.0 | 86.23 Neigh | 0.0036743 | 0.0036743 | 0.0036743 | 0.0 | 0.32 Comm | 0.019808 | 0.019808 | 0.019808 | 0.0 | 1.73 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.04 Other | | 0.1335 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59514 ave 59514 max 59514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59514 Ave neighs/atom = 513.052 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 : 874254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874254 -22.893197 -22.893197 3.8785309 0.62796598 0.15651235 10.851114 -22.893197 0 874300 -22.8932 -22.8932 -0.20614648 0.11829662 -0.700231 -0.036505057 -22.8932 0 874400 -22.8932 -22.8932 -0.010634329 -0.015792872 -0.013455584 -0.0026545299 -22.8932 0 874500 -22.8932 -22.8932 -0.00053162632 -0.00022494185 8.2445556e-05 -0.0014523827 -22.8932 0 874600 -22.8932 -22.8932 -4.1150739e-06 -4.0363206e-06 -8.5326891e-06 2.2378808e-07 -22.8932 0 874609 -22.8932 -22.8932 -7.5797827e-08 2.0731115e-06 -1.7459711e-06 -5.5453395e-07 -22.8932 0 Loop time of 1.08498 on 1 procs for 355 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.8931969091 -22.8932003845 -22.8932003845 Force two-norm initial, final = 0.0116781 2.03745e-08 Force max component initial, final = 0.0112839 3.97846e-09 Final line search alpha, max atom move = 0.5 1.98923e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89579 | 0.89579 | 0.89579 | 0.0 | 82.56 Neigh | 0.0046508 | 0.0046508 | 0.0046508 | 0.0 | 0.43 Comm | 0.07965 | 0.07965 | 0.07965 | 0.0 | 7.34 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.04 Other | | 0.1043 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59541 ave 59541 max 59541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59541 Ave neighs/atom = 513.284 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874609 -22.894172 -22.894172 -5.0808052 1.662236 -0.016149685 -16.888502 -22.894172 0 874700 -22.894181 -22.894181 -0.042480735 -0.054144451 -0.15338944 0.080091681 -22.894181 0 874800 -22.894181 -22.894181 0.002233007 -0.014433591 -0.019290569 0.040423181 -22.894181 0 874900 -22.894181 -22.894181 0.00015179015 -5.4274743e-05 8.813343e-05 0.00042151178 -22.894181 0 874964 -22.894181 -22.894181 2.5316288e-08 2.1153357e-06 -3.239319e-06 1.1999322e-06 -22.894181 0 Loop time of 1.05846 on 1 procs for 355 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.8941723771 -22.8941814929 -22.8941814929 Force two-norm initial, final = 0.0182867 2.33293e-08 Force max component initial, final = 0.0175626 4.89228e-09 Final line search alpha, max atom move = 0.5 2.44614e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94688 | 0.94688 | 0.94688 | 0.0 | 89.46 Neigh | 0.0070858 | 0.0070858 | 0.0070858 | 0.0 | 0.67 Comm | 0.034422 | 0.034422 | 0.034422 | 0.0 | 3.25 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.04 Other | | 0.06961 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59501 ave 59501 max 59501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59501 Ave neighs/atom = 512.94 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874964 -22.896682 -22.896682 -13.168635 4.050333 -0.066599443 -43.489639 -22.896682 0 875000 -22.896739 -22.896739 4.6574876 5.1349691 4.2546336 4.5828603 -22.896739 0 875100 -22.896743 -22.896743 0.74517466 1.2144968 0.66416027 0.35686695 -22.896743 0 875200 -22.896743 -22.896743 -0.06809464 -0.029849678 -0.070768868 -0.10366537 -22.896743 0 875300 -22.896743 -22.896743 -0.0035398774 0.0035089817 -0.016533505 0.0024048907 -22.896743 0 875333 -22.896743 -22.896743 -4.4693456e-05 -5.4560097e-05 -5.7266031e-05 -2.225424e-05 -22.896743 0 Loop time of 1.11845 on 1 procs for 369 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.8966820476 -22.8967433723 -22.8967433723 Force two-norm initial, final = 0.0470501 5.36971e-07 Force max component initial, final = 0.0452235 1.24536e-07 Final line search alpha, max atom move = 0.5 6.22678e-08 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92424 | 0.92424 | 0.92424 | 0.0 | 82.64 Neigh | 0.0064013 | 0.0064013 | 0.0064013 | 0.0 | 0.57 Comm | 0.079182 | 0.079182 | 0.079182 | 0.0 | 7.08 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.04 Other | | 0.1081 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 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 : 875333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875333 -22.90077 -22.90077 -22.257316 5.0382356 -1.365242 -70.444943 -22.90077 0 875400 -22.90093 -22.90093 1.68928 3.624684 3.5791584 -2.1360024 -22.90093 0 875500 -22.900932 -22.900932 0.053187158 0.032233234 0.23059045 -0.10326221 -22.900932 0 875600 -22.900932 -22.900932 0.016516053 0.093160273 -0.034124416 -0.0094876973 -22.900932 0 875700 -22.900932 -22.900932 -1.0773502e-05 -0.00010683294 -0.00016315412 0.00023766655 -22.900932 0 875704 -22.900932 -22.900932 3.7894099e-05 0.00014445996 -9.7048445e-05 6.6270781e-05 -22.900932 0 Loop time of 1.11955 on 1 procs for 371 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9007695478 -22.9009317716 -22.9009317716 Force two-norm initial, final = 0.0760609 1.08122e-06 Force max component initial, final = 0.0732452 2.31232e-07 Final line search alpha, max atom move = 0.5 1.15616e-07 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89567 | 0.89567 | 0.89567 | 0.0 | 80.00 Neigh | 0.044807 | 0.044807 | 0.044807 | 0.0 | 4.00 Comm | 0.067066 | 0.067066 | 0.067066 | 0.0 | 5.99 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.03 Other | | 0.1115 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 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 : 875704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875704 -22.906497 -22.906497 -28.826678 8.0407312 0.27723298 -94.797999 -22.906497 0 875800 -22.906801 -22.906801 -0.48823988 -0.67418659 -0.4222637 -0.36826936 -22.906801 0 875900 -22.906803 -22.906803 -0.38414837 0.37866419 -0.74522583 -0.78588348 -22.906803 0 876000 -22.906803 -22.906803 -0.2661858 -0.057191963 -0.47437011 -0.26699532 -22.906803 0 876100 -22.906804 -22.906804 -0.00047150736 -0.00010629388 -0.0072880247 0.0059797965 -22.906804 0 876200 -22.906804 -22.906804 -0.00061004296 -0.00133267 -0.0038744239 0.0033769649 -22.906804 0 876300 -22.906804 -22.906804 2.6586455e-05 -0.00026490488 0.0002340189 0.00011064534 -22.906804 0 876347 -22.906804 -22.906804 1.9064613e-05 0.00032656791 -0.00037608814 0.00010671407 -22.906804 0 Loop time of 1.9524 on 1 procs for 643 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 = -22.9064967412 -22.9068036321 -22.9068036321 Force two-norm initial, final = 0.102544 5.54918e-07 Force max component initial, final = 0.0985475 3.90875e-07 Final line search alpha, max atom move = 1 3.90875e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6957 | 1.6957 | 1.6957 | 0.0 | 86.85 Neigh | 0.022865 | 0.022865 | 0.022865 | 0.0 | 1.17 Comm | 0.0337 | 0.0337 | 0.0337 | 0.0 | 1.73 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.04 Other | | 0.1992 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59493 ave 59493 max 59493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59493 Ave neighs/atom = 512.871 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 : 876347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876347 -22.913946 -22.913946 -37.594184 9.0079626 -0.51309554 -121.27742 -22.913946 0 876400 -22.914436 -22.914436 5.1818469 6.3134445 8.9638791 0.26821706 -22.914436 0 876500 -22.914451 -22.914451 0.21272732 0.35478281 -0.071570419 0.35496957 -22.914451 0 876600 -22.914452 -22.914452 0.020501565 -0.23491724 0.12806943 0.1683525 -22.914452 0 876700 -22.914452 -22.914452 0.031056105 0.16644972 0.49930244 -0.57258384 -22.914452 0 876800 -22.914452 -22.914452 0.0014587611 -0.00033199672 0.0021272198 0.0025810601 -22.914452 0 876900 -22.914452 -22.914452 -5.6612388e-05 -3.5873728e-05 -0.00019238148 5.8418047e-05 -22.914452 0 877000 -22.914452 -22.914452 -0.00012803988 -0.00019820262 -5.5305415e-05 -0.0001306116 -22.914452 0 877058 -22.914452 -22.914452 2.2132771e-08 -2.8115799e-06 1.291506e-06 1.5864722e-06 -22.914452 0 Loop time of 2.15598 on 1 procs for 711 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9139461949 -22.9144519294 -22.9144519294 Force two-norm initial, final = 0.131026 5.25153e-09 Force max component initial, final = 0.126042 2.921e-09 Final line search alpha, max atom move = 0.5 1.4605e-09 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7948 | 1.7948 | 1.7948 | 0.0 | 83.25 Neigh | 0.071079 | 0.071079 | 0.071079 | 0.0 | 3.30 Comm | 0.03801 | 0.03801 | 0.03801 | 0.0 | 1.76 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.04 Other | | 0.2512 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59469 ave 59469 max 59469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59469 Ave neighs/atom = 512.664 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 : 877058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877058 -22.923215 -22.923215 -46.242169 8.9891256 -0.61691492 -147.09872 -22.923215 0 877100 -22.923915 -22.923915 -16.403097 -24.571356 -12.955614 -11.682321 -22.923915 0 877200 -22.923968 -22.923968 -0.72494808 -4.1422631 0.63479268 1.3326262 -22.923968 0 877300 -22.923968 -22.923968 0.11129211 0.30438919 0.051338155 -0.021851006 -22.923968 0 877400 -22.923969 -22.923969 0.086397512 0.074051678 0.25319519 -0.068054331 -22.923969 0 877500 -22.923969 -22.923969 0.0027921963 0.00039843722 0.014492627 -0.0065144752 -22.923969 0 877600 -22.923969 -22.923969 0.0029302722 0.0042384581 0.0048902091 -0.00033785061 -22.923969 0 877700 -22.923969 -22.923969 0.00076545084 0.001195385 0.00020453255 0.00089643495 -22.923969 0 877772 -22.923969 -22.923969 1.9967607e-06 2.2743181e-06 2.4079219e-06 1.3080423e-06 -22.923969 0 Loop time of 2.25822 on 1 procs for 714 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9232147793 -22.9239685344 -22.9239685344 Force two-norm initial, final = 0.158783 6.11089e-08 Force max component initial, final = 0.152828 1.25974e-08 Final line search alpha, max atom move = 0.5 6.29869e-09 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9086 | 1.9086 | 1.9086 | 0.0 | 84.52 Neigh | 0.10618 | 0.10618 | 0.10618 | 0.0 | 4.70 Comm | 0.072231 | 0.072231 | 0.072231 | 0.0 | 3.20 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.03 Other | | 0.1703 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59501 ave 59501 max 59501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59501 Ave neighs/atom = 512.94 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 : 877772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877772 -22.9344 -22.9344 -54.195415 9.1333864 -0.019995611 -171.69964 -22.9344 0 877800 -22.935344 -22.935344 -1.6978162 29.286066 -17.766331 -16.613184 -22.935344 0 877900 -22.93545 -22.93545 -3.8695524 -2.4822046 -4.3511067 -4.7753458 -22.93545 0 878000 -22.93545 -22.93545 -0.012942678 -0.0031537493 -0.027510804 -0.0081634821 -22.93545 0 878100 -22.93545 -22.93545 -0.10030813 -0.054222612 -0.16526429 -0.081437485 -22.93545 0 878200 -22.93545 -22.93545 7.5009923e-05 0.0056270233 -0.0020627397 -0.0033392538 -22.93545 0 878262 -22.93545 -22.93545 2.9351024e-05 -9.8550584e-06 1.3038498e-05 8.4869632e-05 -22.93545 0 Loop time of 1.51709 on 1 procs for 490 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.934400419 -22.9354504865 -22.9354504865 Force two-norm initial, final = 0.185304 2.43815e-07 Force max component initial, final = 0.178317 8.81408e-08 Final line search alpha, max atom move = 0.5 4.40704e-08 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2909 | 1.2909 | 1.2909 | 0.0 | 85.09 Neigh | 0.043234 | 0.043234 | 0.043234 | 0.0 | 2.85 Comm | 0.039232 | 0.039232 | 0.039232 | 0.0 | 2.59 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.03 Other | | 0.1431 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 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 : 878262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878262 -22.947585 -22.947585 -62.573655 7.2323835 0.14403714 -195.09739 -22.947585 0 878300 -22.948905 -22.948905 -22.523965 -27.633898 -3.5583926 -36.379606 -22.948905 0 878400 -22.948972 -22.948972 -0.85814211 -0.80016855 -1.2510602 -0.52319763 -22.948972 0 878500 -22.948972 -22.948972 0.011824517 -0.056472357 0.15387311 -0.0619272 -22.948972 0 878600 -22.948972 -22.948972 -0.00048274371 0.0029039892 -0.0028508564 -0.001501364 -22.948972 0 878663 -22.948972 -22.948972 -1.0678396e-05 -1.0141234e-05 -1.011499e-05 -1.1778965e-05 -22.948972 0 Loop time of 1.2871 on 1 procs for 401 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9475849145 -22.9489718938 -22.9489718938 Force two-norm initial, final = 0.21049 1.19724e-07 Force max component initial, final = 0.202523 2.37691e-08 Final line search alpha, max atom move = 0.5 1.18845e-08 Iterations, force evaluations = 401 801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0155 | 1.0155 | 1.0155 | 0.0 | 78.90 Neigh | 0.079122 | 0.079122 | 0.079122 | 0.0 | 6.15 Comm | 0.055223 | 0.055223 | 0.055223 | 0.0 | 4.29 Output | 0.013791 | 0.013791 | 0.013791 | 0.0 | 1.07 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.04 Other | | 0.123 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 37 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 : 878663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878663 -22.962782 -22.962782 -71.41595 2.7122301 0.58655595 -217.54664 -22.962782 0 878700 -22.96441 -22.96441 4.4597632 6.6279355 7.9924799 -1.2411257 -22.96441 0 878800 -22.964533 -22.964533 0.10756675 -0.11824432 -0.20521166 0.64615622 -22.964533 0 878900 -22.964534 -22.964534 -0.3241971 -0.055207461 -0.52802556 -0.38935827 -22.964534 0 879000 -22.964534 -22.964534 0.0093867547 0.010279037 0.0057604957 0.012120731 -22.964534 0 879018 -22.964534 -22.964534 -5.2849221e-07 5.9128971e-05 2.0987321e-05 -8.1701769e-05 -22.964534 0 Loop time of 1.17977 on 1 procs for 355 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9627822448 -22.9645337757 -22.9645337757 Force two-norm initial, final = 0.23458 3.16251e-07 Force max component initial, final = 0.225708 8.47691e-08 Final line search alpha, max atom move = 0.5 4.23845e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93093 | 0.93093 | 0.93093 | 0.0 | 78.91 Neigh | 0.10315 | 0.10315 | 0.10315 | 0.0 | 8.74 Comm | 0.062513 | 0.062513 | 0.062513 | 0.0 | 5.30 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.03 Other | | 0.08269 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 879018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879018 -22.979857 -22.979857 -77.384849 -1.8272445 2.7923049 -233.11961 -22.979857 0 879100 -22.981897 -22.981897 -1.0249018 -1.3858508 -1.3002815 -0.38857319 -22.981897 0 879200 -22.981933 -22.981933 -0.44602596 -0.47557919 -0.51268088 -0.34981781 -22.981933 0 879300 -22.981933 -22.981933 -0.023982527 -0.012563648 -0.042175972 -0.01720796 -22.981933 0 879373 -22.981933 -22.981933 -1.3906253e-06 -9.0128399e-05 6.1672699e-05 2.4283824e-05 -22.981933 0 Loop time of 1.14371 on 1 procs for 355 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9798572301 -22.981933191 -22.981933191 Force two-norm initial, final = 0.251614 6.8012e-07 Force max component initial, final = 0.241725 1.27171e-07 Final line search alpha, max atom move = 0.5 6.35856e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85399 | 0.85399 | 0.85399 | 0.0 | 74.67 Neigh | 0.1169 | 0.1169 | 0.1169 | 0.0 | 10.22 Comm | 0.020754 | 0.020754 | 0.020754 | 0.0 | 1.81 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.03 Other | | 0.1516 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 52 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 : 879373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879373 -22.998368 -22.998368 -82.223916 -9.865158 5.6869636 -242.49355 -22.998368 0 879400 -23.000424 -23.000424 5.2495571 25.134117 6.7511265 -16.136572 -23.000424 0 879500 -23.000669 -23.000669 -1.9438226 -2.1000215 -1.3462277 -2.3852186 -23.000669 0 879600 -23.000676 -23.000676 -0.12740079 -0.26294122 0.028268419 -0.14752957 -23.000676 0 879700 -23.000676 -23.000676 0.033162835 0.061168804 0.073000574 -0.034680872 -23.000676 0 879800 -23.000676 -23.000676 -0.0018630525 0.017678961 -0.0056194988 -0.017648619 -23.000676 0 879900 -23.000676 -23.000676 -9.6778012e-06 9.7284947e-05 -2.4176011e-05 -0.00010214234 -23.000676 0 880000 -23.000676 -23.000676 -2.6483589e-08 6.2537323e-08 -5.1128976e-08 -9.0859114e-08 -23.000676 0 880100 -23.000676 -23.000676 -2.963497e-09 -4.6488992e-09 -2.042712e-09 -2.1988798e-09 -23.000676 0 880176 -23.000676 -23.000676 2.1030049e-09 7.9538444e-10 -1.7962495e-09 7.3098799e-09 -23.000676 0 Loop time of 2.60408 on 1 procs for 803 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 = -22.9983682962 -23.0006764165 -23.0006764165 Force two-norm initial, final = 0.262139 7.96855e-12 Force max component initial, final = 0.251291 7.57561e-12 Final line search alpha, max atom move = 1 7.57561e-12 Iterations, force evaluations = 803 1605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.133 | 2.133 | 2.133 | 0.0 | 81.91 Neigh | 0.11088 | 0.11088 | 0.11088 | 0.0 | 4.26 Comm | 0.10514 | 0.10514 | 0.10514 | 0.0 | 4.04 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.03 Other | | 0.254 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 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 : 880176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880176 -23.017467 -23.017467 -82.508398 -19.298483 11.226998 -239.45371 -23.017467 0 880200 -23.019536 -23.019536 -3.0361148 37.983161 -3.6210667 -43.470438 -23.019536 0 880300 -23.019747 -23.019747 -2.2403961 -2.6553751 2.9192936 -6.9851067 -23.019747 0 880400 -23.019753 -23.019753 -0.15780318 0.46767095 -0.28502851 -0.65605198 -23.019753 0 880500 -23.019753 -23.019753 0.00057422095 0.017489938 -0.032767651 0.017000375 -23.019753 0 880538 -23.019753 -23.019753 2.7470849e-06 -1.3496244e-06 5.9872172e-06 3.6036619e-06 -23.019753 0 Loop time of 1.17798 on 1 procs for 362 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0174673527 -23.0197534092 -23.0197534092 Force two-norm initial, final = 0.259841 5.27693e-07 Force max component initial, final = 0.247984 1.30868e-07 Final line search alpha, max atom move = 0.5 6.54341e-08 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96855 | 0.96855 | 0.96855 | 0.0 | 82.22 Neigh | 0.10712 | 0.10712 | 0.10712 | 0.0 | 9.09 Comm | 0.033202 | 0.033202 | 0.033202 | 0.0 | 2.82 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.04 Other | | 0.06858 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 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 : 880538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880538 -23.035572 -23.035572 -77.368313 -31.577918 18.63594 -219.16296 -23.035572 0 880600 -23.037419 -23.037419 -5.5286372 -17.493746 7.1793024 -6.2714681 -23.037419 0 880700 -23.037511 -23.037511 -0.28220845 -0.27696919 -0.21770157 -0.35195458 -23.037511 0 880800 -23.037512 -23.037512 -0.089740947 -0.095729023 -0.12161339 -0.051880428 -23.037512 0 880900 -23.037512 -23.037512 -0.059231245 0.016038801 -0.15286443 -0.040868102 -23.037512 0 881000 -23.037512 -23.037512 -0.014894971 -0.016633535 -0.013585123 -0.014466256 -23.037512 0 881100 -23.037512 -23.037512 0.00010917187 0.00011624479 3.0159031e-05 0.00018111178 -23.037512 0 881200 -23.037512 -23.037512 -7.0917168e-06 -1.4259259e-05 -6.7538648e-06 -2.6202617e-07 -23.037512 0 881262 -23.037512 -23.037512 -8.3623212e-09 2.2574913e-07 -2.1187158e-07 -3.8964507e-08 -23.037512 0 Loop time of 2.36318 on 1 procs for 724 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.03557226 -23.0375121192 -23.0375121192 Force two-norm initial, final = 0.240051 2.24957e-09 Force max component initial, final = 0.226834 4.0806e-10 Final line search alpha, max atom move = 0.5 2.0403e-10 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9093 | 1.9093 | 1.9093 | 0.0 | 80.80 Neigh | 0.14354 | 0.14354 | 0.14354 | 0.0 | 6.07 Comm | 0.10751 | 0.10751 | 0.10751 | 0.0 | 4.55 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.03 Other | | 0.2018 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 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 : 881262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881262 -23.05056 -23.05056 -62.947311 -43.808025 29.701586 -174.73549 -23.05056 0 881300 -23.051699 -23.051699 -4.2888149 -12.630069 9.7138477 -9.9502239 -23.051699 0 881400 -23.051794 -23.051794 0.33691948 0.2230059 0.49601466 0.2917379 -23.051794 0 881500 -23.051795 -23.051795 -0.13985167 -0.094019059 -0.38694813 0.061412166 -23.051795 0 881600 -23.051795 -23.051795 -0.011142148 -0.0063736733 -0.014059488 -0.012993281 -23.051795 0 881700 -23.051795 -23.051795 -0.001262976 0.00035978537 -0.0028290277 -0.0013196857 -23.051795 0 881771 -23.051795 -23.051795 4.6777136e-06 1.2929743e-05 -6.229841e-06 7.3332392e-06 -23.051795 0 Loop time of 1.58229 on 1 procs for 509 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 = -23.0505598246 -23.0517947989 -23.0517947989 Force two-norm initial, final = 0.196961 2.13641e-08 Force max component initial, final = 0.180755 1.337e-08 Final line search alpha, max atom move = 1 1.337e-08 Iterations, force evaluations = 509 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3408 | 1.3408 | 1.3408 | 0.0 | 84.74 Neigh | 0.063632 | 0.063632 | 0.063632 | 0.0 | 4.02 Comm | 0.027569 | 0.027569 | 0.027569 | 0.0 | 1.74 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.04 Other | | 0.1496 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 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 : 881771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881771 -23.060135 -23.060135 -42.77353 -57.375722 41.04328 -111.98815 -23.060135 0 881800 -23.060572 -23.060572 1.2351948 -0.23296346 1.8348395 2.1037083 -23.060572 0 881900 -23.060617 -23.060617 -0.10469175 0.47854534 -1.0888215 0.29620091 -23.060617 0 882000 -23.060618 -23.060618 -0.53879138 -1.232231 0.1614407 -0.54558387 -23.060618 0 882100 -23.060618 -23.060618 -0.033289932 -0.11161072 0.16050225 -0.14876132 -23.060618 0 882200 -23.060619 -23.060619 0.0031464718 0.015443268 -0.0041398956 -0.0018639568 -23.060619 0 882300 -23.060619 -23.060619 0.00032459616 0.00080725817 0.0018134165 -0.0016468862 -23.060619 0 882400 -23.060619 -23.060619 4.4445175e-05 5.1789533e-05 2.1916944e-05 5.9629048e-05 -23.060619 0 882489 -23.060619 -23.060619 -1.1583632e-09 5.8065278e-09 -1.0025667e-08 7.4405008e-10 -23.060619 0 Loop time of 2.18635 on 1 procs for 718 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0601346286 -23.0606185412 -23.0606185412 Force two-norm initial, final = 0.141344 3.14974e-10 Force max component initial, final = 0.115798 6.2729e-11 Final line search alpha, max atom move = 0.5 3.13645e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8189 | 1.8189 | 1.8189 | 0.0 | 83.20 Neigh | 0.041006 | 0.041006 | 0.041006 | 0.0 | 1.88 Comm | 0.093794 | 0.093794 | 0.093794 | 0.0 | 4.29 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.04 Other | | 0.2316 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 882489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882489 -23.063095 -23.063095 -12.097528 -58.909291 53.844685 -31.227977 -23.063095 0 882500 -23.063139 -23.063139 2.3018213 0.86944195 3.6533939 2.3826282 -23.063139 0 882600 -23.063146 -23.063146 0.19577473 0.48149102 -0.18477684 0.29061002 -23.063146 0 882700 -23.063146 -23.063146 0.19829369 0.10228866 0.51890362 -0.02631121 -23.063146 0 882800 -23.063146 -23.063146 0.093388982 0.19070801 -0.06752382 0.15698275 -23.063146 0 882900 -23.063146 -23.063146 0.00039789136 0.00031980759 0.00040141851 0.00047244798 -23.063146 0 883000 -23.063146 -23.063146 -1.1966203e-05 -0.00011583217 -0.00010306041 0.00018299398 -23.063146 0 883100 -23.063146 -23.063146 4.6577947e-06 -2.8169044e-05 4.7334675e-05 -5.1922468e-06 -23.063146 0 883200 -23.063146 -23.063146 3.7249445e-07 6.0861837e-08 7.0119637e-07 3.5542513e-07 -23.063146 0 883300 -23.063146 -23.063146 -1.287219e-07 -2.3641339e-08 -3.8731454e-07 2.4790175e-08 -23.063146 0 883400 -23.063146 -23.063146 -3.1117275e-08 -1.3722174e-07 1.1527637e-07 -7.1406462e-08 -23.063146 0 883500 -23.063146 -23.063146 -1.233325e-07 -1.1520301e-07 -1.5225062e-07 -1.0254388e-07 -23.063146 0 883583 -23.063146 -23.063146 -4.8365199e-08 -3.6127591e-08 -2.9951816e-08 -7.901619e-08 -23.063146 0 Loop time of 3.29984 on 1 procs for 1094 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 = -23.0630950305 -23.0631461825 -23.0631461825 Force two-norm initial, final = 0.0891789 9.66754e-11 Force max component initial, final = 0.060898 8.16852e-11 Final line search alpha, max atom move = 1 8.16852e-11 Iterations, force evaluations = 1094 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8058 | 2.8058 | 2.8058 | 0.0 | 85.03 Neigh | 0.0018589 | 0.0018589 | 0.0018589 | 0.0 | 0.06 Comm | 0.18186 | 0.18186 | 0.18186 | 0.0 | 5.51 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.01 Modify | 0.0012095 | 0.0012095 | 0.0012095 | 0.0 | 0.04 Other | | 0.3088 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 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 : 883583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883583 -23.06012 -23.06012 14.186979 -57.625892 61.032981 39.15385 -23.06012 0 883600 -23.060184 -23.060184 -1.297869 -0.86156584 -2.0226131 -1.0094281 -23.060184 0 883700 -23.060191 -23.060191 -0.61436079 -0.75667135 -0.42323067 -0.66318035 -23.060191 0 883800 -23.060191 -23.060191 -0.050553099 -0.065203756 -0.083051396 -0.0034041448 -23.060191 0 883900 -23.060191 -23.060191 -0.00022663387 -0.047140835 0.047484902 -0.001023968 -23.060191 0 884000 -23.060191 -23.060191 0.00051143488 0.00051143138 0.00023542121 0.00078745206 -23.060191 0 884100 -23.060191 -23.060191 1.6436356e-05 2.1765616e-05 7.7515183e-06 1.9791934e-05 -23.060191 0 884200 -23.060191 -23.060191 2.4008323e-06 3.2328964e-06 9.0407559e-06 -5.0711555e-06 -23.060191 0 884213 -23.060191 -23.060191 -1.2458545e-06 -8.8158468e-07 -1.9644687e-06 -8.9151027e-07 -23.060191 0 Loop time of 1.90046 on 1 procs for 630 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 = -23.0601204455 -23.0601914575 -23.0601914575 Force two-norm initial, final = 0.0965945 3.23695e-09 Force max component initial, final = 0.0630891 2.03033e-09 Final line search alpha, max atom move = 1 2.03033e-09 Iterations, force evaluations = 630 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6352 | 1.6352 | 1.6352 | 0.0 | 86.04 Neigh | 0.033064 | 0.033064 | 0.033064 | 0.0 | 1.74 Comm | 0.057564 | 0.057564 | 0.057564 | 0.0 | 3.03 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.04 Other | | 0.1737 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 884213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884213 -23.053388 -23.053388 33.77791 -50.925914 63.628102 88.63154 -23.053388 0 884300 -23.053668 -23.053668 -0.120158 0.0026774797 1.9416036 -2.304755 -23.053668 0 884400 -23.053673 -23.053673 -0.14501533 -0.24208746 -0.12681969 -0.066138839 -23.053673 0 884500 -23.053673 -23.053673 -0.020409391 -0.0391604 -0.0050658183 -0.017001954 -23.053673 0 884600 -23.053673 -23.053673 -0.0013133112 0.01325121 -0.0034977954 -0.013693349 -23.053673 0 884700 -23.053673 -23.053673 0.010338818 0.012666043 0.0066429689 0.011707443 -23.053673 0 884800 -23.053673 -23.053673 0.00059360178 -0.0048895175 0.0013764627 0.0052938601 -23.053673 0 884897 -23.053673 -23.053673 -0.0020602185 -0.0041511823 -0.0037792804 0.0017498071 -23.053673 0 Loop time of 2.08348 on 1 procs for 684 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 = -23.053387805 -23.053673021 -23.053673021 Force two-norm initial, final = 0.127714 6.73098e-06 Force max component initial, final = 0.0916245 4.2932e-06 Final line search alpha, max atom move = 1 4.2932e-06 Iterations, force evaluations = 684 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7679 | 1.7679 | 1.7679 | 0.0 | 84.85 Neigh | 0.024176 | 0.024176 | 0.024176 | 0.0 | 1.16 Comm | 0.053241 | 0.053241 | 0.053241 | 0.0 | 2.56 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.04 Other | | 0.2373 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 Neighbor list builds = 11 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884897 -23.045187 -23.045187 41.497749 -43.12209 57.039111 110.57623 -23.045187 0 884900 -23.045244 -23.045244 33.936199 10.8563 3.678164 87.274134 -23.045244 0 885000 -23.045614 -23.045614 1.9029085 1.8293846 3.3246444 0.55469651 -23.045614 0 885100 -23.045615 -23.045615 0.028943453 0.077166879 0.0035240169 0.0061394625 -23.045615 0 885200 -23.045615 -23.045615 0.014395578 0.02812524 0.0090315728 0.0060299215 -23.045615 0 885300 -23.045615 -23.045615 -0.0015051129 0.0036896561 -0.0062243003 -0.0019806946 -23.045615 0 885391 -23.045615 -23.045615 -9.8852436e-06 -2.7388998e-05 -1.2043089e-05 9.7763557e-06 -23.045615 0 Loop time of 1.52654 on 1 procs for 494 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0451870379 -23.0456147134 -23.0456147134 Force two-norm initial, final = 0.140751 3.41177e-07 Force max component initial, final = 0.114332 7.59927e-08 Final line search alpha, max atom move = 0.5 3.79964e-08 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2434 | 1.2434 | 1.2434 | 0.0 | 81.45 Neigh | 0.060897 | 0.060897 | 0.060897 | 0.0 | 3.99 Comm | 0.07016 | 0.07016 | 0.07016 | 0.0 | 4.60 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.04 Other | | 0.1514 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59858 ave 59858 max 59858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59858 Ave neighs/atom = 516.017 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 : 885391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885391 -23.037111 -23.037111 42.007052 -35.570237 48.762746 112.82865 -23.037111 0 885400 -23.037432 -23.037432 -59.196944 -71.093485 -43.786752 -62.710596 -23.037432 0 885500 -23.037538 -23.037538 -1.0502117 -3.0207121 -1.8615412 1.7316182 -23.037538 0 885600 -23.037538 -23.037538 0.077628898 0.094970071 0.058971638 0.078944984 -23.037538 0 885700 -23.037538 -23.037538 -0.0061159902 0.033843967 -0.035957796 -0.016234142 -23.037538 0 885800 -23.037538 -23.037538 -0.0057314158 -0.0063553423 -0.0074444209 -0.0033944841 -23.037538 0 885900 -23.037538 -23.037538 -0.0011776903 -0.0011645472 -0.0014371223 -0.00093140125 -23.037538 0 886000 -23.037538 -23.037538 -0.00093122455 -0.00088384194 -0.00098939623 -0.00092043548 -23.037538 0 886097 -23.037538 -23.037538 -9.5275064e-08 7.6976229e-07 -7.9842997e-07 -2.5715752e-07 -23.037538 0 Loop time of 2.21564 on 1 procs for 706 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0371108661 -23.0375381825 -23.0375381825 Force two-norm initial, final = 0.137107 3.20017e-08 Force max component initial, final = 0.116688 8.34382e-09 Final line search alpha, max atom move = 0.5 4.17191e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7679 | 1.7679 | 1.7679 | 0.0 | 79.79 Neigh | 0.073919 | 0.073919 | 0.073919 | 0.0 | 3.34 Comm | 0.063078 | 0.063078 | 0.063078 | 0.0 | 2.85 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.04 Other | | 0.3098 | | | 13.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59850 ave 59850 max 59850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59850 Ave neighs/atom = 515.948 Neighbor list builds = 27 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886097 -23.030098 -23.030098 37.380681 -26.87047 39.821159 99.191353 -23.030098 0 886100 -23.030138 -23.030138 34.542702 17.80312 8.7177577 77.10723 -23.030138 0 886200 -23.030429 -23.030429 0.52117141 0.53075411 0.21903414 0.81372598 -23.030429 0 886300 -23.030429 -23.030429 0.36298833 0.065174631 0.42005741 0.60373295 -23.030429 0 886400 -23.03043 -23.03043 -0.03261508 -0.061875419 0.050726603 -0.086696424 -23.03043 0 886500 -23.03043 -23.03043 0.0075136139 0.0032921287 -0.0047787897 0.024027503 -23.03043 0 886600 -23.03043 -23.03043 0.00069193166 0.0012217136 0.00049148338 0.00036259797 -23.03043 0 886625 -23.03043 -23.03043 0.00052003893 0.00040769466 0.00077432955 0.00037809258 -23.03043 0 Loop time of 1.59381 on 1 procs for 528 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 = -23.0300978165 -23.0304295091 -23.0304295091 Force two-norm initial, final = 0.118284 1.05058e-06 Force max component initial, final = 0.102609 8.01137e-07 Final line search alpha, max atom move = 1 8.01137e-07 Iterations, force evaluations = 528 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3589 | 1.3589 | 1.3589 | 0.0 | 85.26 Neigh | 0.019452 | 0.019452 | 0.019452 | 0.0 | 1.22 Comm | 0.056602 | 0.056602 | 0.056602 | 0.0 | 3.55 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.04 Other | | 0.1581 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 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 : 886625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886625 -23.024645 -23.024645 28.58974 -19.839201 28.557799 77.050622 -23.024645 0 886700 -23.024846 -23.024846 0.098861232 2.7496478 -2.5951278 0.14206372 -23.024846 0 886800 -23.024848 -23.024848 0.023404484 -0.088443833 0.15634615 0.0023111298 -23.024848 0 886900 -23.024848 -23.024848 0.17749043 0.15089767 0.16818839 0.21338524 -23.024848 0 887000 -23.024848 -23.024848 0.076964932 0.083444837 0.031464942 0.11598502 -23.024848 0 887100 -23.024848 -23.024848 -0.0023202865 0.0017549247 -0.0040426823 -0.0046731019 -23.024848 0 887200 -23.024848 -23.024848 0.0019594036 0.0015680765 0.0045672395 -0.00025710528 -23.024848 0 887300 -23.024848 -23.024848 -4.9532988e-05 -8.8269481e-05 -2.236657e-05 -3.7962914e-05 -23.024848 0 887400 -23.024848 -23.024848 8.9844475e-06 1.4745958e-05 2.230372e-06 9.9770122e-06 -23.024848 0 887500 -23.024848 -23.024848 -2.410738e-06 -1.1685057e-07 -2.8049419e-06 -4.3104214e-06 -23.024848 0 887526 -23.024848 -23.024848 6.3871045e-07 1.6286314e-06 5.49365e-08 2.3256344e-07 -23.024848 0 Loop time of 2.76418 on 1 procs for 901 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 = -23.0246449053 -23.0248477765 -23.0248477765 Force two-norm initial, final = 0.0908416 1.81931e-09 Force max component initial, final = 0.0797225 1.68549e-09 Final line search alpha, max atom move = 1 1.68549e-09 Iterations, force evaluations = 901 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3882 | 2.3882 | 2.3882 | 0.0 | 86.40 Neigh | 0.035211 | 0.035211 | 0.035211 | 0.0 | 1.27 Comm | 0.0758 | 0.0758 | 0.0758 | 0.0 | 2.74 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.013233 | 0.013233 | 0.013233 | 0.0 | 0.48 Other | | 0.2515 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 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 : 887526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887526 -23.02102 -23.02102 19.798447 -11.860617 19.16732 52.088638 -23.02102 0 887600 -23.021108 -23.021108 -1.2588043 0.026888717 -1.1566237 -2.6466778 -23.021108 0 887700 -23.021113 -23.021113 -0.14919307 0.014822268 -0.48607762 0.023676153 -23.021113 0 887800 -23.021113 -23.021113 -0.11035123 -0.11663099 0.05163365 -0.26605634 -23.021113 0 887900 -23.021113 -23.021113 0.17595139 0.14040021 0.19254345 0.19491052 -23.021113 0 888000 -23.021113 -23.021113 2.8217363e-05 2.7508202e-05 3.4345692e-05 2.2798195e-05 -23.021113 0 888100 -23.021113 -23.021113 6.0869723e-07 9.8796565e-07 1.4324075e-06 -5.9428146e-07 -23.021113 0 888200 -23.021113 -23.021113 1.9658741e-09 2.3090853e-10 2.2876633e-09 3.3790505e-09 -23.021113 0 888276 -23.021113 -23.021113 -1.7997604e-10 1.4104861e-10 -1.3527508e-10 -5.4570166e-10 -23.021113 0 Loop time of 2.26756 on 1 procs for 750 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 = -23.0210204922 -23.0211128071 -23.0211128071 Force two-norm initial, final = 0.0609716 6.66798e-13 Force max component initial, final = 0.0539041 5.64713e-13 Final line search alpha, max atom move = 1 5.64713e-13 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.963 | 1.963 | 1.963 | 0.0 | 86.57 Neigh | 0.028702 | 0.028702 | 0.028702 | 0.0 | 1.27 Comm | 0.040059 | 0.040059 | 0.040059 | 0.0 | 1.77 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.04 Other | | 0.2348 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888276 -23.019364 -23.019364 9.0388153 -6.2455439 8.8928821 24.469108 -23.019364 0 888300 -23.019383 -23.019383 -0.76908869 -0.12410834 -1.0876848 -1.0954729 -23.019383 0 888400 -23.019384 -23.019384 -0.13086036 -0.014891751 -0.20080265 -0.17688667 -23.019384 0 888500 -23.019384 -23.019384 -0.24623844 -0.28195617 -0.41547152 -0.041287625 -23.019384 0 888600 -23.019384 -23.019384 -0.079902169 -0.2071121 0.026988521 -0.059582924 -23.019384 0 888700 -23.019384 -23.019384 -0.01730002 0.036171375 -0.021699596 -0.06637184 -23.019384 0 888800 -23.019384 -23.019384 0.00050567448 0.00082502166 -0.0022202722 0.002912274 -23.019384 0 888900 -23.019384 -23.019384 -1.5494094e-06 0.00096216511 0.0002779215 -0.0012447348 -23.019384 0 888989 -23.019384 -23.019384 -1.1926011e-05 -1.0904662e-05 -1.2148391e-05 -1.2724979e-05 -23.019384 0 Loop time of 2.15342 on 1 procs for 713 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0193639172 -23.0193842747 -23.0193842747 Force two-norm initial, final = 0.0287369 1.24199e-07 Force max component initial, final = 0.0253249 2.58413e-08 Final line search alpha, max atom move = 0.5 1.29206e-08 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8899 | 1.8899 | 1.8899 | 0.0 | 87.76 Neigh | 0.0060718 | 0.0060718 | 0.0060718 | 0.0 | 0.28 Comm | 0.093695 | 0.093695 | 0.093695 | 0.0 | 4.35 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.04 Other | | 0.1628 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 888989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888989 -23.019696 -23.019696 -1.7835571 0.24453975 -1.4920563 -4.1031549 -23.019696 0 889000 -23.019696 -23.019696 0.078176358 -0.42973676 0.67086882 -0.006602988 -23.019696 0 889100 -23.019696 -23.019696 0.0077833531 0.0046892892 0.012335217 0.0063255537 -23.019696 0 889200 -23.019696 -23.019696 1.079993e-06 2.7486023e-06 4.5832338e-07 3.3053292e-08 -23.019696 0 889300 -23.019696 -23.019696 5.534678e-07 6.6939346e-07 3.9598203e-07 5.9502792e-07 -23.019696 0 889344 -23.019696 -23.019696 -7.7738134e-10 -3.4185647e-09 -5.763298e-10 1.6627505e-09 -23.019696 0 Loop time of 1.04628 on 1 procs for 355 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0196956446 -23.019696175 -23.019696175 Force two-norm initial, final = 0.0046786 3.21524e-11 Force max component initial, final = 0.0042469 8.05437e-12 Final line search alpha, max atom move = 0.5 4.02719e-12 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93995 | 0.93995 | 0.93995 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018451 | 0.018451 | 0.018451 | 0.0 | 1.76 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.04 Other | | 0.08739 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889344 -23.022014 -23.022014 -11.96872 6.7240684 -10.943604 -31.686625 -23.022014 0 889400 -23.022048 -23.022048 1.0552802 2.0621437 0.6137671 0.48992985 -23.022048 0 889500 -23.022048 -23.022048 -0.57326877 -0.96600397 -0.36527534 -0.38852699 -23.022048 0 889600 -23.022048 -23.022048 -0.08720294 0.052558928 -0.25599246 -0.058175292 -23.022048 0 889700 -23.022048 -23.022048 -0.087580087 -0.003030506 -0.010946411 -0.24876334 -23.022048 0 889800 -23.022048 -23.022048 0.00054073582 0.0024233919 -0.0040788866 0.0032777022 -23.022048 0 889900 -23.022048 -23.022048 -0.0017910501 -0.0007888545 -0.0036171632 -0.00096713253 -23.022048 0 890000 -23.022048 -23.022048 -0.00015040418 -0.00017691361 -7.0568187e-05 -0.00020373074 -23.022048 0 890042 -23.022048 -23.022048 2.3895916e-05 6.1063052e-05 1.3814804e-06 9.2432162e-06 -23.022048 0 Loop time of 2.03077 on 1 procs for 698 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 = -23.0220137408 -23.0220483207 -23.0220483207 Force two-norm initial, final = 0.0366965 6.82213e-08 Force max component initial, final = 0.0327964 6.31958e-08 Final line search alpha, max atom move = 1 6.31958e-08 Iterations, force evaluations = 698 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7097 | 1.7097 | 1.7097 | 0.0 | 84.19 Neigh | 0.0113 | 0.0113 | 0.0113 | 0.0 | 0.56 Comm | 0.075963 | 0.075963 | 0.075963 | 0.0 | 3.74 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.012928 | 0.012928 | 0.012928 | 0.0 | 0.64 Other | | 0.2207 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890042 -23.026252 -23.026252 -20.048796 15.602955 -19.879414 -55.869928 -23.026252 0 890100 -23.026363 -23.026363 -0.54729981 -0.093586348 -1.2096213 -0.33869178 -23.026363 0 890200 -23.026366 -23.026366 0.0062163955 -0.30581917 0.12490802 0.19956034 -23.026366 0 890300 -23.026366 -23.026366 -0.4219965 -0.43039052 -0.32018841 -0.51541057 -23.026366 0 890400 -23.026366 -23.026366 0.045093106 0.13254769 -0.1517643 0.15449593 -23.026366 0 890500 -23.026366 -23.026366 0.0038147867 0.0027146379 -0.0051811733 0.013910895 -23.026366 0 890528 -23.026366 -23.026366 0.002415982 0.0025762992 0.005783638 -0.0011119911 -23.026366 0 Loop time of 1.50325 on 1 procs for 486 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 = -23.0262520913 -23.0263659611 -23.0263659611 Force two-norm initial, final = 0.0658634 7.44568e-06 Force max component initial, final = 0.0578223 5.98512e-06 Final line search alpha, max atom move = 1 5.98512e-06 Iterations, force evaluations = 486 971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.284 | 1.284 | 1.284 | 0.0 | 85.42 Neigh | 0.051209 | 0.051209 | 0.051209 | 0.0 | 3.41 Comm | 0.038372 | 0.038372 | 0.038372 | 0.0 | 2.55 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.03 Other | | 0.129 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890528 -23.032244 -23.032244 -29.471916 19.689831 -29.235028 -78.87055 -23.032244 0 890600 -23.032469 -23.032469 -3.2117267 -1.9841386 -4.4020498 -3.2489916 -23.032469 0 890700 -23.032472 -23.032472 0.036292883 0.24576595 0.018589653 -0.15547695 -23.032472 0 890800 -23.032472 -23.032472 -0.10439959 -0.045901834 -0.099987874 -0.16730905 -23.032472 0 890900 -23.032472 -23.032472 -0.022210645 -0.013498789 -0.025882697 -0.027250448 -23.032472 0 891000 -23.032472 -23.032472 -7.2111532e-05 -4.4527137e-05 -8.9628026e-05 -8.2179434e-05 -23.032472 0 891098 -23.032472 -23.032472 1.20115e-09 -1.4276658e-09 8.6694298e-09 -3.638314e-09 -23.032472 0 Loop time of 1.69608 on 1 procs for 570 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0322440947 -23.0324719271 -23.0324719271 Force two-norm initial, final = 0.092747 4.04607e-11 Force max component initial, final = 0.0816163 9.4048e-12 Final line search alpha, max atom move = 0.5 4.7024e-12 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5096 | 1.5096 | 1.5096 | 0.0 | 89.01 Neigh | 0.033121 | 0.033121 | 0.033121 | 0.0 | 1.95 Comm | 0.054495 | 0.054495 | 0.054495 | 0.0 | 3.21 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.04 Other | | 0.0981 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 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 : 891098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891098 -23.039645 -23.039645 -35.116677 27.174216 -37.763031 -94.761216 -23.039645 0 891100 -23.039668 -23.039668 -14.669021 -26.031795 -16.681664 -1.2936038 -23.039668 0 891200 -23.039984 -23.039984 -0.2882935 -0.51026643 -0.086242652 -0.26837141 -23.039984 0 891300 -23.039985 -23.039985 -0.059787006 0.28226221 -0.15627019 -0.30535304 -23.039985 0 891400 -23.039985 -23.039985 -0.0010474067 -0.0008964812 -0.00047262382 -0.001773115 -23.039985 0 891453 -23.039985 -23.039985 -3.0777809e-07 -2.8747378e-06 1.1948044e-06 7.5659909e-07 -23.039985 0 Loop time of 1.09198 on 1 procs for 355 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0396446485 -23.0399849426 -23.0399849426 Force two-norm initial, final = 0.113297 3.14005e-07 Force max component initial, final = 0.0980419 6.62571e-08 Final line search alpha, max atom move = 0.5 3.31286e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81692 | 0.81692 | 0.81692 | 0.0 | 74.81 Neigh | 0.051198 | 0.051198 | 0.051198 | 0.0 | 4.69 Comm | 0.063854 | 0.063854 | 0.063854 | 0.0 | 5.85 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.04 Other | | 0.1595 | | | 14.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 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 : 891453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891453 -23.047827 -23.047827 -38.812139 34.132565 -46.042385 -104.5266 -23.047827 0 891500 -23.048223 -23.048223 -1.6430547 -0.52914677 -1.799947 -2.6000703 -23.048223 0 891600 -23.048239 -23.048239 -0.24881542 -0.18359292 -0.0097110455 -0.5531423 -23.048239 0 891700 -23.048239 -23.048239 -0.35111096 -0.56501715 -0.30878819 -0.17952753 -23.048239 0 891800 -23.048239 -23.048239 0.012170812 0.028889991 0.0090889813 -0.0014665348 -23.048239 0 891900 -23.048239 -23.048239 0.002154405 0.020818504 -0.00046316171 -0.013892127 -23.048239 0 892000 -23.048239 -23.048239 0.0029452516 0.0040035157 0.0022162316 0.0026160076 -23.048239 0 892100 -23.048239 -23.048239 0.000353964 -4.6272051e-05 -0.00011229047 0.0012204545 -23.048239 0 892200 -23.048239 -23.048239 -0.0017962608 -0.0016899175 -0.0019297588 -0.001769106 -23.048239 0 892300 -23.048239 -23.048239 6.217343e-05 -0.00027995217 0.00026018118 0.00020629128 -23.048239 0 892400 -23.048239 -23.048239 4.7598183e-05 6.694792e-05 4.3500125e-05 3.2346505e-05 -23.048239 0 892500 -23.048239 -23.048239 -9.3536317e-07 -6.4758154e-06 5.2339191e-06 -1.5641933e-06 -23.048239 0 892529 -23.048239 -23.048239 -7.2733558e-09 1.0285698e-08 3.1525829e-09 -3.5258348e-08 -23.048239 0 Loop time of 3.16817 on 1 procs for 1076 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0478268839 -23.048239478 -23.048239478 Force two-norm initial, final = 0.127629 7.68259e-10 Force max component initial, final = 0.108122 1.66276e-10 Final line search alpha, max atom move = 0.5 8.31381e-11 Iterations, force evaluations = 1076 2151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6655 | 2.6655 | 2.6655 | 0.0 | 84.14 Neigh | 0.060889 | 0.060889 | 0.060889 | 0.0 | 1.92 Comm | 0.11532 | 0.11532 | 0.11532 | 0.0 | 3.64 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.01 Modify | 0.0011506 | 0.0011506 | 0.0011506 | 0.0 | 0.04 Other | | 0.325 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 892529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892529 -23.055742 -23.055742 -36.238255 41.921917 -53.170053 -97.46663 -23.055742 0 892600 -23.056102 -23.056102 3.9497163 3.4832305 0.40508787 7.9608306 -23.056102 0 892700 -23.056116 -23.056116 -0.062816485 -0.010760764 -0.31154301 0.13385431 -23.056116 0 892800 -23.056117 -23.056117 -0.036057429 -0.020591693 0.36457323 -0.45215382 -23.056117 0 892900 -23.056117 -23.056117 -0.12211992 -0.15212884 -0.077712645 -0.13651827 -23.056117 0 893000 -23.056117 -23.056117 -0.0093139161 -0.011895855 -0.011918116 -0.004127778 -23.056117 0 893100 -23.056117 -23.056117 8.5141995e-07 3.9582324e-05 3.308749e-05 -7.0115554e-05 -23.056117 0 893130 -23.056117 -23.056117 -5.4145572e-05 -6.2979531e-05 -6.2086598e-05 -3.7370587e-05 -23.056117 0 Loop time of 1.77199 on 1 procs for 601 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 = -23.0557417858 -23.0561167125 -23.0561167125 Force two-norm initial, final = 0.126684 9.94902e-08 Force max component initial, final = 0.100794 6.51022e-08 Final line search alpha, max atom move = 1 6.51022e-08 Iterations, force evaluations = 601 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4927 | 1.4927 | 1.4927 | 0.0 | 84.24 Neigh | 0.038782 | 0.038782 | 0.038782 | 0.0 | 2.19 Comm | 0.090832 | 0.090832 | 0.090832 | 0.0 | 5.13 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.04 Other | | 0.1489 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 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 : 893130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893130 -23.0617 -23.0617 -26.71669 49.846725 -57.82402 -72.172776 -23.0617 0 893200 -23.061909 -23.061909 -1.1031723 0.073234685 -1.6074808 -1.7752708 -23.061909 0 893300 -23.061912 -23.061912 0.68336881 0.90280331 0.50225538 0.64504775 -23.061912 0 893400 -23.061913 -23.061913 0.51517159 0.80275167 0.49640316 0.24635995 -23.061913 0 893500 -23.061913 -23.061913 -0.6593196 -0.21739852 -0.43305353 -1.3275068 -23.061913 0 893600 -23.061913 -23.061913 -0.037355974 -0.0047927042 -0.076071729 -0.031203488 -23.061913 0 893700 -23.061913 -23.061913 -0.0043168707 0.0023176016 -0.024277159 0.0090089451 -23.061913 0 893800 -23.061913 -23.061913 -0.013945137 -0.01542762 -0.0023895256 -0.024018265 -23.061913 0 893900 -23.061913 -23.061913 -0.0013829412 -0.0020136249 -0.00030007908 -0.0018351195 -23.061913 0 894000 -23.061913 -23.061913 0.00010675908 2.5762968e-05 0.00024266275 5.1851508e-05 -23.061913 0 894100 -23.061913 -23.061913 8.8205061e-06 2.3533912e-06 -4.5252389e-06 2.8633366e-05 -23.061913 0 894200 -23.061913 -23.061913 -1.7450294e-06 8.3553604e-06 -6.6450599e-06 -6.9453887e-06 -23.061913 0 894210 -23.061913 -23.061913 1.2084338e-07 7.9670478e-08 1.6101058e-07 1.2184907e-07 -23.061913 0 Loop time of 3.27522 on 1 procs for 1080 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0616996472 -23.0619131302 -23.0619131302 Force two-norm initial, final = 0.111119 2.2265e-09 Force max component initial, final = 0.0746205 3.94165e-10 Final line search alpha, max atom move = 0.5 1.97082e-10 Iterations, force evaluations = 1080 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7657 | 2.7657 | 2.7657 | 0.0 | 84.44 Neigh | 0.017523 | 0.017523 | 0.017523 | 0.0 | 0.54 Comm | 0.11317 | 0.11317 | 0.11317 | 0.0 | 3.46 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.01 Modify | 0.0012646 | 0.0012646 | 0.0012646 | 0.0 | 0.04 Other | | 0.3773 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 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 : 894210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894210 -23.063541 -23.063541 -7.5422441 57.177193 -58.414793 -21.389132 -23.063541 0 894300 -23.063573 -23.063573 -0.054478637 0.082392683 0.24089168 -0.48672027 -23.063573 0 894400 -23.063573 -23.063573 -0.061469893 -0.35196042 0.018772743 0.148778 -23.063573 0 894500 -23.063574 -23.063574 0.23946975 0.25112868 0.21931978 0.24796078 -23.063574 0 894600 -23.063574 -23.063574 -0.0026865915 0.018160425 -0.017609087 -0.0086111119 -23.063574 0 894700 -23.063574 -23.063574 -0.0017147385 0.0017033206 -0.0049900072 -0.0018575289 -23.063574 0 894800 -23.063574 -23.063574 -0.00018194504 -0.00011724502 -0.00025387851 -0.00017471158 -23.063574 0 894900 -23.063574 -23.063574 -1.2102439e-06 -2.6916976e-06 -8.4101835e-06 7.4711495e-06 -23.063574 0 895000 -23.063574 -23.063574 5.0998983e-07 2.0478518e-06 2.1852075e-06 -2.7030897e-06 -23.063574 0 895100 -23.063574 -23.063574 -6.0522179e-08 -2.3266389e-07 -2.3109111e-07 2.8218846e-07 -23.063574 0 895200 -23.063574 -23.063574 2.5932035e-07 5.4191775e-07 5.7087627e-07 -3.3483299e-07 -23.063574 0 895276 -23.063574 -23.063574 -2.8915348e-09 5.1043738e-09 -1.0630346e-08 -3.1486318e-09 -23.063574 0 Loop time of 3.07369 on 1 procs for 1066 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.063540936 -23.0635736046 -23.0635736046 Force two-norm initial, final = 0.0876234 5.98553e-11 Force max component initial, final = 0.0603864 1.17529e-11 Final line search alpha, max atom move = 0.5 5.87647e-12 Iterations, force evaluations = 1066 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6156 | 2.6156 | 2.6156 | 0.0 | 85.10 Neigh | 0.0054901 | 0.0054901 | 0.0054901 | 0.0 | 0.18 Comm | 0.11812 | 0.11812 | 0.11812 | 0.0 | 3.84 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.049511 | 0.049511 | 0.049511 | 0.0 | 1.61 Other | | 0.2847 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 895276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895276 -23.059257 -23.059257 20.75511 61.230081 -53.722422 54.75767 -23.059257 0 895300 -23.059367 -23.059367 0.16119314 1.1002795 -0.20204184 -0.41465821 -23.059367 0 895400 -23.059377 -23.059377 -0.1678964 -0.41531361 -0.19156228 0.10318671 -23.059377 0 895500 -23.059378 -23.059378 -0.043437332 0.003568199 -0.082927911 -0.050952284 -23.059378 0 895600 -23.059378 -23.059378 -0.001089427 0.00069407573 -0.0042551388 0.00029278223 -23.059378 0 895700 -23.059378 -23.059378 -9.9016126e-06 -0.00059020654 0.0020630836 -0.0015025819 -23.059378 0 895750 -23.059378 -23.059378 7.3934109e-06 -0.00014020612 0.00020055215 -3.8165792e-05 -23.059378 0 Loop time of 1.37259 on 1 procs for 474 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 = -23.059256555 -23.0593779164 -23.0593779164 Force two-norm initial, final = 0.103025 2.68324e-07 Force max component initial, final = 0.063294 2.07387e-07 Final line search alpha, max atom move = 1 2.07387e-07 Iterations, force evaluations = 474 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1089 | 1.1089 | 1.1089 | 0.0 | 80.79 Neigh | 0.0054998 | 0.0054998 | 0.0054998 | 0.0 | 0.40 Comm | 0.06833 | 0.06833 | 0.06833 | 0.0 | 4.98 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.04 Other | | 0.1892 | | | 13.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 895750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895750 -23.04819 -23.04819 52.93385 58.777808 -44.478197 144.50194 -23.04819 0 895800 -23.048885 -23.048885 0.79248113 1.3071896 0.91885666 0.15139713 -23.048885 0 895900 -23.048906 -23.048906 0.47987645 0.63393003 0.70652293 0.099176398 -23.048906 0 896000 -23.048908 -23.048908 -0.55629769 -1.0884466 0.16518265 -0.74562916 -23.048908 0 896100 -23.048908 -23.048908 0.00016792504 0.00012218004 7.3740788e-05 0.0003078543 -23.048908 0 896143 -23.048908 -23.048908 -3.8302545e-05 -1.4367508e-05 -1.4886683e-05 -8.5653443e-05 -23.048908 0 Loop time of 1.25444 on 1 procs for 393 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 = -23.0481897808 -23.0489077639 -23.0489077639 Force two-norm initial, final = 0.174178 1.14602e-07 Force max component initial, final = 0.14939 8.85429e-08 Final line search alpha, max atom move = 1 8.85429e-08 Iterations, force evaluations = 393 785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98377 | 0.98377 | 0.98377 | 0.0 | 78.42 Neigh | 0.060303 | 0.060303 | 0.060303 | 0.0 | 4.81 Comm | 0.050616 | 0.050616 | 0.050616 | 0.0 | 4.03 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.03 Other | | 0.1592 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 27 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 : 896143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896143 -23.031751 -23.031751 82.206001 50.549259 -32.291501 228.36025 -23.031751 0 896200 -23.033355 -23.033355 6.28016 7.3549519 11.112899 0.37262886 -23.033355 0 896300 -23.033398 -23.033398 -0.12400493 -0.90338512 0.43431882 0.0970515 -23.033398 0 896400 -23.0334 -23.0334 0.099659834 -0.24753939 0.22051866 0.32600023 -23.0334 0 896500 -23.0334 -23.0334 -0.33753627 -0.5290875 -0.40875514 -0.074766161 -23.0334 0 896600 -23.0334 -23.0334 -0.045591283 0.016341809 -0.082999972 -0.070115687 -23.0334 0 896700 -23.0334 -23.0334 -0.0060618725 -0.0032502874 -0.0058453452 -0.0090899848 -23.0334 0 896800 -23.0334 -23.0334 -0.0051376711 -0.0027941278 -0.0096962478 -0.0029226377 -23.0334 0 896801 -23.0334 -23.0334 0.00090133006 0.0026627349 -0.00069498311 0.00073623837 -23.0334 0 Loop time of 2.07688 on 1 procs for 658 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 = -23.0317511199 -23.0333999652 -23.0333999652 Force two-norm initial, final = 0.254886 3.43189e-06 Force max component initial, final = 0.236152 2.75484e-06 Final line search alpha, max atom move = 1 2.75484e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6787 | 1.6787 | 1.6787 | 0.0 | 80.83 Neigh | 0.12254 | 0.12254 | 0.12254 | 0.0 | 5.90 Comm | 0.093859 | 0.093859 | 0.093859 | 0.0 | 4.52 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.03 Other | | 0.1809 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 896801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896801 -23.012587 -23.012587 100.34395 36.748012 -21.063211 285.34705 -23.012587 0 896900 -23.015009 -23.015009 0.20599329 0.17244892 0.0099003383 0.4356306 -23.015009 0 897000 -23.015015 -23.015015 -0.099998312 -0.06579323 -0.1125641 -0.12163761 -23.015015 0 897100 -23.015015 -23.015015 -0.028202628 -0.01474982 -0.080463105 0.01060504 -23.015015 0 897200 -23.015015 -23.015015 0.00049275158 7.8500128e-05 0.0001725279 0.0012272267 -23.015015 0 897300 -23.015015 -23.015015 -4.3896653e-05 -4.5920223e-05 -4.0559232e-05 -4.5210504e-05 -23.015015 0 897308 -23.015015 -23.015015 5.7555138e-05 -9.8829242e-05 0.00010809653 0.00016339812 -23.015015 0 Loop time of 1.56187 on 1 procs for 507 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 = -23.0125874976 -23.0150151013 -23.0150151013 Force two-norm initial, final = 0.311735 2.34319e-07 Force max component initial, final = 0.295216 1.6903e-07 Final line search alpha, max atom move = 1 1.6903e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.221 | 1.221 | 1.221 | 0.0 | 78.18 Neigh | 0.12263 | 0.12263 | 0.12263 | 0.0 | 7.85 Comm | 0.044871 | 0.044871 | 0.044871 | 0.0 | 2.87 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.04 Other | | 0.1727 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 35 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 : 897308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897308 -22.993067 -22.993067 106.26009 22.796844 -12.56185 308.54528 -22.993067 0 897400 -22.995809 -22.995809 -0.80980105 -0.81365242 -0.50250556 -1.1132452 -22.995809 0 897500 -22.995824 -22.995824 0.64058728 0.20615876 0.59915829 1.1164448 -22.995824 0 897600 -22.995824 -22.995824 -0.0089443825 0.15915936 -0.26738336 0.081390855 -22.995824 0 897700 -22.995824 -22.995824 -0.020281699 -0.026807949 -0.031780015 -0.0022571326 -22.995824 0 897800 -22.995824 -22.995824 -0.0012727131 -0.0015364022 -0.0010920994 -0.0011896377 -22.995824 0 897900 -22.995824 -22.995824 -3.5563099e-05 0.00022562199 -5.6018994e-05 -0.0002762923 -22.995824 0 898000 -22.995824 -22.995824 1.6782248e-07 1.1697499e-06 7.4993471e-07 -1.4162172e-06 -22.995824 0 898014 -22.995824 -22.995824 3.4708367e-09 4.7930367e-09 -3.3443322e-09 8.9638055e-09 -22.995824 0 Loop time of 2.10762 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9930674335 -22.9958243395 -22.9958243395 Force two-norm initial, final = 0.334703 4.97214e-10 Force max component initial, final = 0.319395 1.1126e-10 Final line search alpha, max atom move = 0.5 5.56299e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7295 | 1.7295 | 1.7295 | 0.0 | 82.06 Neigh | 0.068483 | 0.068483 | 0.068483 | 0.0 | 3.25 Comm | 0.11389 | 0.11389 | 0.11389 | 0.0 | 5.40 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.04 Other | | 0.1948 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 35 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 : 898014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898014 -22.974636 -22.974636 102.78738 7.8786576 -6.604751 307.08823 -22.974636 0 898100 -22.977299 -22.977299 4.8782577 -3.5748273 0.84264704 17.366953 -22.977299 0 898200 -22.977311 -22.977311 -0.0035016959 -0.10630314 0.082511477 0.013286573 -22.977311 0 898300 -22.977311 -22.977311 -0.0033791516 0.013325502 -0.0047117855 -0.018751171 -22.977311 0 898400 -22.977311 -22.977311 -0.0027357047 0.00054958411 0.0042457907 -0.013002489 -22.977311 0 898500 -22.977311 -22.977311 2.6417658e-05 2.500039e-05 2.7879574e-05 2.6373011e-05 -22.977311 0 898600 -22.977311 -22.977311 4.4412125e-06 5.3843213e-06 4.021353e-06 3.9179631e-06 -22.977311 0 898662 -22.977311 -22.977311 -4.2029195e-09 -1.6574683e-08 -1.5344563e-08 1.9310487e-08 -22.977311 0 Loop time of 1.97016 on 1 procs for 648 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 = -22.9746357263 -22.9773106404 -22.9773106404 Force two-norm initial, final = 0.331984 5.1675e-11 Force max component initial, final = 0.318083 2.00005e-11 Final line search alpha, max atom move = 1 2.00005e-11 Iterations, force evaluations = 648 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6228 | 1.6228 | 1.6228 | 0.0 | 82.37 Neigh | 0.065627 | 0.065627 | 0.065627 | 0.0 | 3.33 Comm | 0.079343 | 0.079343 | 0.079343 | 0.0 | 4.03 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.04 Other | | 0.2015 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 37 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 : 898662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898662 -22.957982 -22.957982 95.364058 0.019776176 -2.8962936 288.96869 -22.957982 0 898700 -22.960157 -22.960157 9.4297839 0.5587083 18.334187 9.3964564 -22.960157 0 898800 -22.960323 -22.960323 -0.98068298 -1.6556003 0.50643922 -1.7928879 -22.960323 0 898900 -22.960324 -22.960324 -0.61302346 -0.84230685 0.098399559 -1.0951631 -22.960324 0 899000 -22.960324 -22.960324 -0.01970909 -0.033263684 -0.022707204 -0.0031563832 -22.960324 0 899100 -22.960324 -22.960324 -0.0003515599 -0.0003411942 0.019709089 -0.020422574 -22.960324 0 899200 -22.960324 -22.960324 0.0012207303 0.00192808 0.00014794987 0.001586161 -22.960324 0 899300 -22.960324 -22.960324 3.0634287e-05 -2.3439592e-06 -9.8848382e-06 0.00010413166 -22.960324 0 899369 -22.960324 -22.960324 -3.4999132e-07 -1.6912945e-07 -5.1992967e-07 -3.6091485e-07 -22.960324 0 Loop time of 2.1798 on 1 procs for 707 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9579821398 -22.9603241264 -22.9603241264 Force two-norm initial, final = 0.312059 4.71464e-08 Force max component initial, final = 0.299502 9.90657e-09 Final line search alpha, max atom move = 0.5 4.95329e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.79 | 1.79 | 1.79 | 0.0 | 82.12 Neigh | 0.08612 | 0.08612 | 0.08612 | 0.0 | 3.95 Comm | 0.040009 | 0.040009 | 0.040009 | 0.0 | 1.84 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.03 Other | | 0.2627 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 47 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 : 899369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899369 -22.943338 -22.943338 85.475417 -5.2745028 -0.78287182 262.48362 -22.943338 0 899400 -22.945101 -22.945101 5.8852773 19.24533 -0.66827627 -0.92122144 -22.945101 0 899500 -22.945257 -22.945257 0.70055125 1.9429777 0.87686158 -0.71818549 -22.945257 0 899600 -22.94526 -22.94526 0.45995836 0.057721558 0.47194992 0.85020361 -22.94526 0 899700 -22.94526 -22.94526 0.1552929 0.14595285 0.1032112 0.21671466 -22.94526 0 899800 -22.945261 -22.945261 0.00032467459 0.0024467118 -0.011852408 0.01037972 -22.945261 0 899900 -22.945261 -22.945261 0.0094443763 0.0116858 0.0039235568 0.012723772 -22.945261 0 900000 -22.945261 -22.945261 0.00018042863 -3.3066366e-07 0.00045294976 8.8666783e-05 -22.945261 0 900100 -22.945261 -22.945261 -3.0607404e-06 2.9970513e-06 -3.8658115e-06 -8.3134608e-06 -22.945261 0 900200 -22.945261 -22.945261 -5.4791654e-06 -2.242633e-06 -1.016001e-05 -4.034853e-06 -22.945261 0 900300 -22.945261 -22.945261 3.6690159e-09 -1.3834831e-08 -8.0618054e-09 3.2903684e-08 -22.945261 0 900362 -22.945261 -22.945261 9.0488703e-09 1.7587084e-08 1.0419312e-08 -8.5978576e-10 -22.945261 0 Loop time of 2.96178 on 1 procs for 993 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 = -22.943338139 -22.9452609649 -22.9452609649 Force two-norm initial, final = 0.28326 2.1358e-11 Force max component initial, final = 0.272216 1.82511e-11 Final line search alpha, max atom move = 1 1.82511e-11 Iterations, force evaluations = 993 1985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5566 | 2.5566 | 2.5566 | 0.0 | 86.32 Neigh | 0.09475 | 0.09475 | 0.09475 | 0.0 | 3.20 Comm | 0.093438 | 0.093438 | 0.093438 | 0.0 | 3.15 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.01 Modify | 0.0011096 | 0.0011096 | 0.0011096 | 0.0 | 0.04 Other | | 0.2156 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59662 ave 59662 max 59662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59662 Ave neighs/atom = 514.328 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 : 900362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900362 -22.946967 -22.946967 -8.6901373 -2.0321162 3.1309424 -27.169238 -22.946967 0 900400 -22.94699 -22.94699 -0.56180899 -0.59046699 -0.77079392 -0.32416607 -22.94699 0 900500 -22.946991 -22.946991 -0.34072179 -0.068204531 -0.55741365 -0.39654718 -22.946991 0 900600 -22.946991 -22.946991 -0.26720163 -0.20270436 -0.56960179 -0.029298746 -22.946991 0 900700 -22.946991 -22.946991 -0.15563245 -0.078517674 0.0019693032 -0.39034898 -22.946991 0 900800 -22.946991 -22.946991 -0.0016921069 -0.0053470183 0.0046075308 -0.0043368332 -22.946991 0 900900 -22.946991 -22.946991 -0.00034782086 -0.00065554707 -0.0001266125 -0.00026130302 -22.946991 0 901000 -22.946991 -22.946991 -7.1553773e-06 -1.9534873e-05 -5.9925052e-06 4.0612466e-06 -22.946991 0 901058 -22.946991 -22.946991 -1.958241e-06 -1.308791e-07 -1.5247646e-06 -4.2190795e-06 -22.946991 0 Loop time of 2.09825 on 1 procs for 696 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 = -22.946966901 -22.9469909854 -22.9469909854 Force two-norm initial, final = 0.0295582 4.68161e-09 Force max component initial, final = 0.0281927 4.37802e-09 Final line search alpha, max atom move = 1 4.37802e-09 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8137 | 1.8137 | 1.8137 | 0.0 | 86.44 Neigh | 0.024003 | 0.024003 | 0.024003 | 0.0 | 1.14 Comm | 0.036952 | 0.036952 | 0.036952 | 0.0 | 1.76 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.04 Other | | 0.2226 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59662 ave 59662 max 59662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59662 Ave neighs/atom = 514.328 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 : 901058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901058 -22.932507 -22.932507 73.832869 -9.056616 0.4592729 230.09595 -22.932507 0 901100 -22.933925 -22.933925 3.3649799 9.4156764 1.0022319 -0.32296858 -22.933925 0 901200 -22.933985 -22.933985 -0.035718808 0.52330822 0.29522892 -0.92569356 -22.933985 0 901300 -22.933985 -22.933985 -0.16462929 -0.27667489 -0.02814121 -0.18907177 -22.933985 0 901400 -22.933985 -22.933985 0.045302174 0.054904401 0.023741945 0.057260177 -22.933985 0 901500 -22.933985 -22.933985 0.00035082802 0.0013273416 0.0010654659 -0.0013403234 -22.933985 0 901577 -22.933985 -22.933985 -0.00021602557 -0.0001772956 -0.00017479098 -0.00029599013 -22.933985 0 Loop time of 1.55011 on 1 procs for 519 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 = -22.9325069806 -22.9339851376 -22.9339851376 Force two-norm initial, final = 0.248285 7.79201e-07 Force max component initial, final = 0.238748 3.07116e-07 Final line search alpha, max atom move = 1 3.07116e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2567 | 1.2567 | 1.2567 | 0.0 | 81.07 Neigh | 0.03167 | 0.03167 | 0.03167 | 0.0 | 2.04 Comm | 0.069784 | 0.069784 | 0.069784 | 0.0 | 4.50 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.04 Other | | 0.1913 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59617 ave 59617 max 59617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59617 Ave neighs/atom = 513.94 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 : 901577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901577 -22.921903 -22.921903 62.076916 -11.119976 1.258747 196.09198 -22.921903 0 901600 -22.92289 -22.92289 -3.1608443 -2.7069809 -5.5194551 -1.256097 -22.92289 0 901700 -22.922985 -22.922985 0.15606878 -0.22694376 2.154361 -1.4592109 -22.922985 0 901800 -22.922988 -22.922988 -0.86867658 -2.5843096 -0.4258138 0.40409371 -22.922988 0 901900 -22.922989 -22.922989 -0.31308056 0.041646136 -0.79094595 -0.18994186 -22.922989 0 902000 -22.922989 -22.922989 0.0074351851 0.020138962 0.00011868124 0.0020479124 -22.922989 0 902100 -22.922989 -22.922989 -0.0063222802 -0.0080654953 -0.010161986 -0.00073935907 -22.922989 0 902200 -22.922989 -22.922989 2.4118423e-07 -1.5619022e-06 3.4003456e-09 2.2820545e-06 -22.922989 0 902300 -22.922989 -22.922989 -2.158095e-06 -2.2333355e-06 -8.4571492e-07 -3.3952346e-06 -22.922989 0 902325 -22.922989 -22.922989 1.9219615e-07 1.095473e-06 4.2887899e-07 -9.4776354e-07 -22.922989 0 Loop time of 2.34572 on 1 procs for 748 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 = -22.9219028513 -22.9229890489 -22.9229890489 Force two-norm initial, final = 0.211716 2.26451e-09 Force max component initial, final = 0.203569 1.1378e-09 Final line search alpha, max atom move = 1 1.1378e-09 Iterations, force evaluations = 748 1495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9219 | 1.9219 | 1.9219 | 0.0 | 81.93 Neigh | 0.085068 | 0.085068 | 0.085068 | 0.0 | 3.63 Comm | 0.074227 | 0.074227 | 0.074227 | 0.0 | 3.16 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.04 Other | | 0.2635 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 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 : 902325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902325 -22.913178 -22.913178 50.276261 -11.942888 0.60291108 162.16876 -22.913178 0 902400 -22.913925 -22.913925 0.58756657 0.75883565 -0.39678855 1.4006526 -22.913925 0 902500 -22.913931 -22.913931 -0.10965656 -0.11206975 -0.15363289 -0.063267028 -22.913931 0 902600 -22.913931 -22.913931 -0.022685095 -0.019131153 0.0094689618 -0.058393095 -22.913931 0 902700 -22.913931 -22.913931 -0.0005615977 0.0030291593 0.0031235691 -0.0078375214 -22.913931 0 902762 -22.913931 -22.913931 5.6252148e-06 -4.125115e-05 4.6684659e-05 1.1442136e-05 -22.913931 0 Loop time of 1.44188 on 1 procs for 437 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9131781466 -22.9139314956 -22.9139314956 Force two-norm initial, final = 0.175233 4.29107e-07 Force max component initial, final = 0.168427 9.30352e-08 Final line search alpha, max atom move = 0.5 4.65176e-08 Iterations, force evaluations = 437 873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1279 | 1.1279 | 1.1279 | 0.0 | 78.22 Neigh | 0.053218 | 0.053218 | 0.053218 | 0.0 | 3.69 Comm | 0.069574 | 0.069574 | 0.069574 | 0.0 | 4.83 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.04 Other | | 0.1906 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 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 : 902762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902762 -22.906236 -22.906236 39.878635 -10.564238 0.72759079 129.47255 -22.906236 0 902800 -22.906699 -22.906699 7.0461983 5.6660022 6.8182509 8.6543418 -22.906699 0 902900 -22.906721 -22.906721 1.387072 4.1883013 0.17374876 -0.2008341 -22.906721 0 903000 -22.906722 -22.906722 0.056873705 -0.20452853 0.1182441 0.25690555 -22.906722 0 903100 -22.906722 -22.906722 -0.0055394631 -0.015408524 0.0037699307 -0.0049797961 -22.906722 0 903200 -22.906722 -22.906722 -0.00055743642 0.0036512415 0.009989236 -0.015312787 -22.906722 0 903300 -22.906722 -22.906722 -0.0026135717 -0.0064608614 -0.00078757257 -0.00059228103 -22.906722 0 903400 -22.906722 -22.906722 0.00024855235 4.9393174e-05 0.00028276659 0.00041349729 -22.906722 0 903500 -22.906722 -22.906722 -9.3329627e-06 -4.9260981e-05 3.7659003e-05 -1.639691e-05 -22.906722 0 903600 -22.906722 -22.906722 -7.6649977e-05 -9.6720099e-05 -6.0827517e-05 -7.2402314e-05 -22.906722 0 903700 -22.906722 -22.906722 -5.0594656e-07 1.2669521e-06 -1.2342935e-05 9.5581437e-06 -22.906722 0 903800 -22.906722 -22.906722 -3.0045058e-07 1.4714067e-08 -2.9078019e-07 -6.252856e-07 -22.906722 0 903819 -22.906722 -22.906722 -5.3316123e-09 -1.1782908e-08 -8.3200345e-08 7.8988417e-08 -22.906722 0 Loop time of 3.43319 on 1 procs for 1057 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9062360678 -22.906722192 -22.906722192 Force two-norm initial, final = 0.139951 3.1192e-10 Force max component initial, final = 0.134519 8.6467e-11 Final line search alpha, max atom move = 0.5 4.32335e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8909 | 2.8909 | 2.8909 | 0.0 | 84.20 Neigh | 0.062224 | 0.062224 | 0.062224 | 0.0 | 1.81 Comm | 0.14413 | 0.14413 | 0.14413 | 0.0 | 4.20 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.01 Modify | 0.0012619 | 0.0012619 | 0.0012619 | 0.0 | 0.04 Other | | 0.3344 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59484 ave 59484 max 59484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59484 Ave neighs/atom = 512.793 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903819 -22.900986 -22.900986 29.854977 -8.8402523 0.92561326 97.47957 -22.900986 0 903900 -22.901267 -22.901267 -0.81131054 -0.71483097 -1.3081467 -0.41095396 -22.901267 0 904000 -22.901268 -22.901268 0.025883377 0.057769995 0.11195724 -0.0920771 -22.901268 0 904100 -22.901268 -22.901268 0.00043415991 0.0001054909 0.00062700833 0.0005699805 -22.901268 0 904200 -22.901268 -22.901268 2.5520459e-05 -5.4439303e-06 7.405422e-05 7.9510884e-06 -22.901268 0 904300 -22.901268 -22.901268 -1.9009181e-07 -4.2840047e-07 1.5246857e-08 -1.5712181e-07 -22.901268 0 904345 -22.901268 -22.901268 -1.2605251e-07 -3.6337901e-08 -1.8249678e-07 -1.5932286e-07 -22.901268 0 Loop time of 1.16902 on 1 procs for 526 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 = -22.9009864576 -22.9012678528 -22.9012678528 Force two-norm initial, final = 0.105458 3.22597e-10 Force max component initial, final = 0.10131 1.89708e-10 Final line search alpha, max atom move = 1 1.89708e-10 Iterations, force evaluations = 526 1051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95484 | 0.95484 | 0.95484 | 0.0 | 81.68 Neigh | 0.044606 | 0.044606 | 0.044606 | 0.0 | 3.82 Comm | 0.071982 | 0.071982 | 0.071982 | 0.0 | 6.16 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.05 Other | | 0.09688 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59532 ave 59532 max 59532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59532 Ave neighs/atom = 513.207 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 : 904345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904345 -22.897354 -22.897354 20.527794 -6.3109901 0.33838873 67.555984 -22.897354 0 904400 -22.897486 -22.897486 -2.113426 -2.3290004 -0.90419038 -3.1070873 -22.897486 0 904500 -22.89749 -22.89749 0.75480284 1.0054549 1.1556641 0.1032895 -22.89749 0 904600 -22.89749 -22.89749 0.34190847 0.66719369 0.23670106 0.12183065 -22.89749 0 904700 -22.89749 -22.89749 0.060416485 0.034208954 0.075070833 0.071969669 -22.89749 0 904800 -22.89749 -22.89749 -0.0006005456 -0.00099152719 -0.00065623426 -0.00015387535 -22.89749 0 904843 -22.89749 -22.89749 0.0017714512 0.0038855018 0.0023984247 -0.0009695729 -22.89749 0 Loop time of 1.16315 on 1 procs for 498 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 = -22.8973537482 -22.8974900505 -22.8974900505 Force two-norm initial, final = 0.0730667 4.91343e-06 Force max component initial, final = 0.070227 4.03984e-06 Final line search alpha, max atom move = 1 4.03984e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95966 | 0.95966 | 0.95966 | 0.0 | 82.51 Neigh | 0.011621 | 0.011621 | 0.011621 | 0.0 | 1.00 Comm | 0.050083 | 0.050083 | 0.050083 | 0.0 | 4.31 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.016215 | 0.016215 | 0.016215 | 0.0 | 1.39 Other | | 0.1254 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59548 ave 59548 max 59548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59548 Ave neighs/atom = 513.345 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 : 904843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904843 -22.895289 -22.895289 11.993438 -3.6553572 1.1548953 38.480775 -22.895289 0 904900 -22.895333 -22.895333 0.19429199 2.2873021 -0.30183353 -1.4025926 -22.895333 0 905000 -22.895333 -22.895333 0.03306262 0.1052464 0.11794607 -0.12400461 -22.895333 0 905100 -22.895333 -22.895333 0.006498497 0.0040595532 0.0047465446 0.010689393 -22.895333 0 905200 -22.895333 -22.895333 -0.00099284223 -0.0025446651 0.00022668531 -0.00066054695 -22.895333 0 905300 -22.895333 -22.895333 -7.7699658e-05 -0.00013769947 -4.5086226e-05 -5.0313278e-05 -22.895333 0 905400 -22.895333 -22.895333 -4.9485734e-07 -1.9528477e-06 5.7182977e-07 -1.0355408e-07 -22.895333 0 905500 -22.895333 -22.895333 -2.8816318e-09 -6.8380399e-09 1.7399178e-09 -3.5467732e-09 -22.895333 0 905546 -22.895333 -22.895333 -2.5484598e-09 -1.0992928e-09 -8.5639918e-09 2.0179053e-09 -22.895333 0 Loop time of 2.11517 on 1 procs for 703 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 = -22.8952886091 -22.8953334223 -22.8953334223 Force two-norm initial, final = 0.0416303 9.47692e-12 Force max component initial, final = 0.0400088 8.90482e-12 Final line search alpha, max atom move = 1 8.90482e-12 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.848 | 1.848 | 1.848 | 0.0 | 87.37 Neigh | 0.0080647 | 0.0080647 | 0.0080647 | 0.0 | 0.38 Comm | 0.07636 | 0.07636 | 0.07636 | 0.0 | 3.61 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.04 Other | | 0.1817 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59514 ave 59514 max 59514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59514 Ave neighs/atom = 513.052 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 : 905546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905546 -22.894767 -22.894767 3.7910548 0.78946353 0.03705902 10.546642 -22.894767 0 905600 -22.894771 -22.894771 -0.24723363 -0.036373622 -0.35437614 -0.35095113 -22.894771 0 905700 -22.894771 -22.894771 0.0042581369 -0.010442495 0.032504578 -0.0092876722 -22.894771 0 905800 -22.894771 -22.894771 0.00086717507 0.00053184214 0.00027525887 0.0017944242 -22.894771 0 905900 -22.894771 -22.894771 4.3244287e-06 -5.6718161e-05 6.2032949e-05 7.6584979e-06 -22.894771 0 906000 -22.894771 -22.894771 -5.2866079e-05 -1.0938271e-05 -1.1335316e-06 -0.00014652644 -22.894771 0 906100 -22.894771 -22.894771 2.6373702e-07 1.4710126e-07 3.1335597e-07 3.3075382e-07 -22.894771 0 906200 -22.894771 -22.894771 -2.2404635e-09 7.7123667e-09 -1.192342e-08 -2.5103368e-09 -22.894771 0 906286 -22.894771 -22.894771 -2.4993307e-10 -1.638734e-11 -3.3178969e-10 -4.0162217e-10 -22.894771 0 Loop time of 2.28131 on 1 procs for 740 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.8947674746 -22.8947707619 -22.8947707619 Force two-norm initial, final = 0.0113612 9.40847e-13 Force max component initial, final = 0.0109665 4.17613e-13 Final line search alpha, max atom move = 1 4.17613e-13 Iterations, force evaluations = 740 1479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9271 | 1.9271 | 1.9271 | 0.0 | 84.48 Neigh | 0.019856 | 0.019856 | 0.019856 | 0.0 | 0.87 Comm | 0.05651 | 0.05651 | 0.05651 | 0.0 | 2.48 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.04 Other | | 0.2768 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 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 : 906286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906286 -22.895775 -22.895775 -4.8528712 1.9003777 0.25062297 -16.709614 -22.895775 0 906300 -22.895783 -22.895783 0.35312664 -3.583692 2.4182912 2.2247807 -22.895783 0 906400 -22.895784 -22.895784 0.0079354469 -0.0026017096 0.0080564581 0.018351592 -22.895784 0 906500 -22.895784 -22.895784 -0.0046057309 -0.0011321364 -0.0016806791 -0.011004377 -22.895784 0 906546 -22.895784 -22.895784 -0.00052354868 -0.0002926261 -0.00098524888 -0.00029277107 -22.895784 0 Loop time of 0.849178 on 1 procs for 260 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 = -22.8957747933 -22.8957840805 -22.8957840805 Force two-norm initial, final = 0.0181544 1.2416e-06 Force max component initial, final = 0.0173753 1.02446e-06 Final line search alpha, max atom move = 1 1.02446e-06 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75019 | 0.75019 | 0.75019 | 0.0 | 88.34 Neigh | 0.001888 | 0.001888 | 0.001888 | 0.0 | 0.22 Comm | 0.014748 | 0.014748 | 0.014748 | 0.0 | 1.74 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.04 Other | | 0.08196 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59517 ave 59517 max 59517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59517 Ave neighs/atom = 513.078 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906546 -22.898321 -22.898321 -13.675602 3.9078931 -0.5232031 -44.411497 -22.898321 0 906600 -22.898383 -22.898383 -3.2333732 0.78785856 -6.8360762 -3.6519021 -22.898383 0 906700 -22.898384 -22.898384 -0.013971607 -0.25720067 0.09519048 0.12009536 -22.898384 0 906800 -22.898384 -22.898384 -0.11550365 0.012314242 -0.15927648 -0.19954871 -22.898384 0 906900 -22.898384 -22.898384 -0.0077756405 -0.0087966707 -0.0044590689 -0.010071182 -22.898384 0 907000 -22.898384 -22.898384 -0.0018748417 -0.0055500625 0.003795486 -0.0038699488 -22.898384 0 907100 -22.898384 -22.898384 -0.0026087077 -0.0013521376 -0.0037886823 -0.002685303 -22.898384 0 907119 -22.898384 -22.898384 0.0018109535 0.0014105606 0.001961662 0.0020606379 -22.898384 0 Loop time of 1.32728 on 1 procs for 573 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 = -22.8983210278 -22.8983840688 -22.8983840688 Force two-norm initial, final = 0.0479986 4.50026e-06 Force max component initial, final = 0.046179 2.14264e-06 Final line search alpha, max atom move = 1 2.14264e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1207 | 1.1207 | 1.1207 | 0.0 | 84.44 Neigh | 0.020042 | 0.020042 | 0.020042 | 0.0 | 1.51 Comm | 0.059819 | 0.059819 | 0.059819 | 0.0 | 4.51 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.05 Other | | 0.1259 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 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 : 907119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907119 -22.902446 -22.902446 -22.410371 5.1691743 -1.3209532 -71.079334 -22.902446 0 907200 -22.902609 -22.902609 0.031309017 -0.061019919 0.2945226 -0.13957563 -22.902609 0 907300 -22.90261 -22.90261 -0.065653147 0.15103559 -0.37554726 0.027552229 -22.90261 0 907400 -22.90261 -22.90261 -0.0010687725 -0.0063192837 -0.0027358817 0.0058488478 -22.90261 0 907475 -22.90261 -22.90261 -3.2597793e-06 7.7158967e-06 1.0687431e-05 -2.8182666e-05 -22.90261 0 Loop time of 1.16848 on 1 procs for 356 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9024456671 -22.902609926 -22.902609926 Force two-norm initial, final = 0.0767347 7.96881e-07 Force max component initial, final = 0.0738996 1.77246e-07 Final line search alpha, max atom move = 0.5 8.86229e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99209 | 0.99209 | 0.99209 | 0.0 | 84.90 Neigh | 0.033278 | 0.033278 | 0.033278 | 0.0 | 2.85 Comm | 0.020594 | 0.020594 | 0.020594 | 0.0 | 1.76 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.03 Other | | 0.122 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 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 : 907475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907475 -22.908219 -22.908219 -29.179422 8.6266473 -0.40820182 -95.756712 -22.908219 0 907500 -22.908497 -22.908497 6.4613719 25.265835 -0.18442601 -5.6972931 -22.908497 0 907600 -22.908528 -22.908528 0.27936172 0.13475038 0.30867785 0.39465693 -22.908528 0 907700 -22.908528 -22.908528 -0.010135678 -0.06234277 -0.015312683 0.047248418 -22.908528 0 907800 -22.908528 -22.908528 -0.00031774361 0.0044002648 -0.0018930354 -0.0034604602 -22.908528 0 907900 -22.908528 -22.908528 5.8112381e-05 0.00036286 -0.00016721468 -2.1308171e-05 -22.908528 0 907931 -22.908528 -22.908528 -0.0002111931 -0.00022017584 -0.00013212298 -0.00028128049 -22.908528 0 Loop time of 1.51865 on 1 procs for 456 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 = -22.9082189158 -22.9085281302 -22.9085281302 Force two-norm initial, final = 0.103591 3.9656e-07 Force max component initial, final = 0.0995372 2.92385e-07 Final line search alpha, max atom move = 1 2.92385e-07 Iterations, force evaluations = 456 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2296 | 1.2296 | 1.2296 | 0.0 | 80.97 Neigh | 0.053614 | 0.053614 | 0.053614 | 0.0 | 3.53 Comm | 0.039173 | 0.039173 | 0.039173 | 0.0 | 2.58 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.03 Other | | 0.1956 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59477 ave 59477 max 59477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59477 Ave neighs/atom = 512.733 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 : 907931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907931 -22.915719 -22.915719 -38.483896 8.4751556 -1.4459169 -122.48093 -22.915719 0 908000 -22.916218 -22.916218 -2.6741404 -0.99294004 -8.8340395 1.8045583 -22.916218 0 908100 -22.916229 -22.916229 -0.0910638 -0.96908511 0.75916751 -0.063273806 -22.916229 0 908200 -22.916229 -22.916229 0.040755577 0.098608406 0.0032719366 0.020386387 -22.916229 0 908300 -22.916229 -22.916229 1.9177559e-05 -2.5470146e-05 -4.7038555e-05 0.00013004138 -22.916229 0 908400 -22.916229 -22.916229 -1.7922886e-06 -1.5995508e-05 -5.0293299e-06 1.5647973e-05 -22.916229 0 908500 -22.916229 -22.916229 -7.338514e-08 6.4437256e-06 -6.4528873e-06 -2.1099372e-07 -22.916229 0 908600 -22.916229 -22.916229 -1.1228079e-07 -9.7093998e-07 7.1293854e-07 -7.8840937e-08 -22.916229 0 908637 -22.916229 -22.916229 9.5161623e-09 1.9902835e-08 1.7383572e-08 -8.73792e-09 -22.916229 0 Loop time of 2.572 on 1 procs for 706 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9157189632 -22.9162290886 -22.9162290886 Force two-norm initial, final = 0.132242 9.98398e-11 Force max component initial, final = 0.127284 2.14837e-11 Final line search alpha, max atom move = 0.5 1.07419e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.136 | 2.136 | 2.136 | 0.0 | 83.05 Neigh | 0.05998 | 0.05998 | 0.05998 | 0.0 | 2.33 Comm | 0.11237 | 0.11237 | 0.11237 | 0.0 | 4.37 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.04 Other | | 0.2625 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59461 ave 59461 max 59461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59461 Ave neighs/atom = 512.595 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 : 908637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908637 -22.92504 -22.92504 -46.931922 9.0728436 -1.9915124 -147.8771 -22.92504 0 908700 -22.925786 -22.925786 -2.0287969 4.0630893 -3.4626422 -6.6868378 -22.925786 0 908800 -22.925799 -22.925799 0.66944258 -0.18417517 0.88345348 1.3090494 -22.925799 0 908900 -22.925799 -22.925799 0.088848524 -0.055958552 -0.15776288 0.480267 -22.925799 0 909000 -22.925799 -22.925799 -0.12988159 0.040876804 -0.25201768 -0.1785039 -22.925799 0 909100 -22.925799 -22.925799 -0.029548954 -0.019321621 -0.03797211 -0.03135313 -22.925799 0 909200 -22.925799 -22.925799 0.0022431314 0.00071945555 0.00060378784 0.0054061507 -22.925799 0 909300 -22.925799 -22.925799 0.00022844467 0.0028440456 -0.00086988446 -0.0012888272 -22.925799 0 909400 -22.925799 -22.925799 -0.0013263093 -0.0018360244 0.0004972632 -0.0026401666 -22.925799 0 909500 -22.925799 -22.925799 0.00010715404 0.00020137035 -0.0001974921 0.00031758386 -22.925799 0 909600 -22.925799 -22.925799 -4.1261107e-06 -5.8933799e-07 6.3796904e-06 -1.8168684e-05 -22.925799 0 909694 -22.925799 -22.925799 -1.1900812e-08 -1.3579839e-08 -7.7216871e-09 -1.4400909e-08 -22.925799 0 Loop time of 3.70741 on 1 procs for 1057 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9250400598 -22.9257991781 -22.9257991781 Force two-norm initial, final = 0.159612 3.74144e-10 Force max component initial, final = 0.153626 9.27261e-11 Final line search alpha, max atom move = 0.5 4.6363e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0338 | 3.0338 | 3.0338 | 0.0 | 81.83 Neigh | 0.061744 | 0.061744 | 0.061744 | 0.0 | 1.67 Comm | 0.1836 | 0.1836 | 0.1836 | 0.0 | 4.95 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.01 Modify | 0.0014653 | 0.0014653 | 0.0014653 | 0.0 | 0.04 Other | | 0.4265 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59501 ave 59501 max 59501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59501 Ave neighs/atom = 512.94 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 : 909694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909694 -22.936275 -22.936275 -54.836887 8.6506486 -1.1000568 -172.06125 -22.936275 0 909700 -22.936977 -22.936977 -30.1959 -29.498741 -50.458022 -10.630938 -22.936977 0 909800 -22.937324 -22.937324 -0.50323374 0.51649626 -1.0705852 -0.9556123 -22.937324 0 909900 -22.937328 -22.937328 -0.069134466 -0.055183109 -0.066684773 -0.085535515 -22.937328 0 910000 -22.937328 -22.937328 -0.031338048 -0.026369832 -0.024441588 -0.043202724 -22.937328 0 910100 -22.937328 -22.937328 -0.0090051388 -0.011490171 -0.009051204 -0.0064740411 -22.937328 0 910200 -22.937328 -22.937328 -1.2732365e-06 -1.8877691e-06 1.8813182e-06 -3.8132584e-06 -22.937328 0 910300 -22.937328 -22.937328 -4.421221e-08 -7.0353642e-08 -2.2508007e-07 1.6279708e-07 -22.937328 0 910320 -22.937328 -22.937328 -2.6810196e-08 -2.3998482e-08 -3.5023462e-08 -2.1408644e-08 -22.937328 0 Loop time of 2.00282 on 1 procs for 626 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 = -22.936274992 -22.9373281496 -22.9373281496 Force two-norm initial, final = 0.185668 5.57945e-11 Force max component initial, final = 0.17868 3.63557e-11 Final line search alpha, max atom move = 1 3.63557e-11 Iterations, force evaluations = 626 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6514 | 1.6514 | 1.6514 | 0.0 | 82.45 Neigh | 0.057856 | 0.057856 | 0.057856 | 0.0 | 2.89 Comm | 0.085164 | 0.085164 | 0.085164 | 0.0 | 4.25 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.04 Other | | 0.2074 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 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 : 910320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910320 -22.949485 -22.949485 -62.373799 7.6343821 -0.00052501623 -194.75526 -22.949485 0 910400 -22.950854 -22.950854 1.0762354 -8.0662055 8.3919978 2.902914 -22.950854 0 910500 -22.950869 -22.950869 -0.011246467 0.014958296 -0.048061464 -0.00063623457 -22.950869 0 910600 -22.95087 -22.95087 0.0066423269 0.0071040574 0.002076623 0.0107463 -22.95087 0 910700 -22.95087 -22.95087 0.0046224128 0.0038328253 0.014204928 -0.0041705149 -22.95087 0 910800 -22.95087 -22.95087 0.00063189708 0.00012614837 0.001424792 0.00034475091 -22.95087 0 910900 -22.95087 -22.95087 -2.0613398e-05 -3.9538794e-05 6.4091366e-06 -2.8710536e-05 -22.95087 0 911000 -22.95087 -22.95087 -2.4980504e-06 -7.8009909e-07 -4.7147624e-06 -1.9992897e-06 -22.95087 0 911100 -22.95087 -22.95087 -9.1419478e-09 -7.4790173e-08 4.8330371e-08 -9.6604143e-10 -22.95087 0 911200 -22.95087 -22.95087 1.1032043e-08 -6.8343812e-09 2.2937287e-08 1.6993223e-08 -22.95087 0 911232 -22.95087 -22.95087 -1.0122286e-08 -1.3489101e-08 5.7581248e-09 -2.2635881e-08 -22.95087 0 Loop time of 1.80827 on 1 procs for 912 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 = -22.9494852348 -22.950869718 -22.950869718 Force two-norm initial, final = 0.210149 2.80459e-11 Force max component initial, final = 0.202153 2.34961e-11 Final line search alpha, max atom move = 1 2.34961e-11 Iterations, force evaluations = 912 1821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.515 | 1.515 | 1.515 | 0.0 | 83.78 Neigh | 0.048137 | 0.048137 | 0.048137 | 0.0 | 2.66 Comm | 0.053301 | 0.053301 | 0.053301 | 0.0 | 2.95 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.06 Other | | 0.1905 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 911232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911232 -22.964674 -22.964674 -70.841431 3.132159 0.035319152 -215.69177 -22.964674 0 911300 -22.966357 -22.966357 -1.9298396 -5.2805296 -1.3368995 0.8279104 -22.966357 0 911400 -22.966409 -22.966409 0.17631484 0.10912783 0.12577724 0.29403945 -22.966409 0 911500 -22.966409 -22.966409 -0.032540625 -0.04131134 -0.039422762 -0.016887774 -22.966409 0 911600 -22.966409 -22.966409 -0.00020544801 -0.0032054543 -0.00048702675 0.003076137 -22.966409 0 911676 -22.966409 -22.966409 4.104837e-06 -6.01174e-06 1.0184922e-05 8.1413292e-06 -22.966409 0 Loop time of 0.845467 on 1 procs for 444 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9646737616 -22.9664091462 -22.9664091462 Force two-norm initial, final = 0.232672 4.51694e-08 Force max component initial, final = 0.223768 1.09682e-08 Final line search alpha, max atom move = 1 1.09682e-08 Iterations, force evaluations = 444 887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67837 | 0.67837 | 0.67837 | 0.0 | 80.24 Neigh | 0.046615 | 0.046615 | 0.046615 | 0.0 | 5.51 Comm | 0.034775 | 0.034775 | 0.034775 | 0.0 | 4.11 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.06 Other | | 0.08511 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 43 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 : 911676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911676 -22.981643 -22.981643 -76.220592 -1.4575821 3.0083606 -230.21255 -22.981643 0 911700 -22.983453 -22.983453 -31.33153 -74.457325 -22.64702 3.1097539 -22.983453 0 911800 -22.983681 -22.983681 0.12292611 -0.30002682 0.38582119 0.28298395 -22.983681 0 911900 -22.983682 -22.983682 -0.5442213 -0.65128784 -0.91851521 -0.062860862 -22.983682 0 912000 -22.983682 -22.983682 -0.056281008 -0.073090128 -0.057585949 -0.038166948 -22.983682 0 912100 -22.983682 -22.983682 -0.0078034986 -0.01581756 -0.03915522 0.031562284 -22.983682 0 912200 -22.983682 -22.983682 -0.029606106 -0.054152252 0.0099717358 -0.044637803 -22.983682 0 912300 -22.983682 -22.983682 -0.018528167 -0.02482443 -0.024598431 -0.0061616415 -22.983682 0 912400 -22.983682 -22.983682 -0.014540511 0.00062971107 0.0029313089 -0.047182552 -22.983682 0 912500 -22.983682 -22.983682 0.0034476577 0.0077967356 0.0084987366 -0.0059524991 -22.983682 0 912513 -22.983682 -22.983682 -0.001090892 -0.0013755049 -0.0014006942 -0.00049647677 -22.983682 0 Loop time of 2.35311 on 1 procs for 837 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 = -22.9816427357 -22.9836818153 -22.9836818153 Force two-norm initial, final = 0.248552 2.35927e-06 Force max component initial, final = 0.238695 1.45151e-06 Final line search alpha, max atom move = 1 1.45151e-06 Iterations, force evaluations = 837 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9685 | 1.9685 | 1.9685 | 0.0 | 83.66 Neigh | 0.062556 | 0.062556 | 0.062556 | 0.0 | 2.66 Comm | 0.11717 | 0.11717 | 0.11717 | 0.0 | 4.98 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.04 Other | | 0.2037 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 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 : 912513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912513 -22.999898 -22.999898 -81.324573 -9.4422616 4.9206559 -239.45211 -22.999898 0 912600 -23.002114 -23.002114 -0.88055464 -7.666455 6.0357811 -1.01099 -23.002114 0 912700 -23.002123 -23.002123 0.36000079 0.36991064 -0.39285714 1.1029489 -23.002123 0 912800 -23.002124 -23.002124 0.36738127 0.80294796 0.0058947783 0.29330107 -23.002124 0 912900 -23.002124 -23.002124 0.095750155 0.17860381 0.082534633 0.026112025 -23.002124 0 913000 -23.002124 -23.002124 0.09026622 0.08519986 0.117841 0.067757799 -23.002124 0 913100 -23.002124 -23.002124 0.015593853 0.0096039228 0.018972326 0.01820531 -23.002124 0 913182 -23.002124 -23.002124 0.0025152224 0.00040631027 0.004624382 0.0025149749 -23.002124 0 Loop time of 2.13294 on 1 procs for 669 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 = -22.9998983177 -23.0021242308 -23.0021242308 Force two-norm initial, final = 0.258763 6.31853e-06 Force max component initial, final = 0.248124 4.78913e-06 Final line search alpha, max atom move = 1 4.78913e-06 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7595 | 1.7595 | 1.7595 | 0.0 | 82.49 Neigh | 0.07396 | 0.07396 | 0.07396 | 0.0 | 3.47 Comm | 0.094422 | 0.094422 | 0.094422 | 0.0 | 4.43 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.04 Other | | 0.204 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 33 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 : 913182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913182 -23.018454 -23.018454 -80.123808 -18.653158 10.660147 -232.37841 -23.018454 0 913200 -23.020323 -23.020323 44.553425 9.8419527 45.212744 78.605579 -23.020323 0 913300 -23.020599 -23.020599 0.82474515 3.2162193 -3.1697333 2.4277495 -23.020599 0 913400 -23.020602 -23.020602 -0.083772766 -0.057714075 -0.055863697 -0.13774053 -23.020602 0 913500 -23.020602 -23.020602 0.025389403 0.027765577 0.048393799 8.8339477e-06 -23.020602 0 913600 -23.020602 -23.020602 0.00061210438 0.0006231044 0.0004105763 0.00080263245 -23.020602 0 913700 -23.020602 -23.020602 -3.6664674e-06 -2.4055963e-06 9.6933141e-06 -1.828712e-05 -23.020602 0 913800 -23.020602 -23.020602 -1.3024284e-07 -1.3236761e-07 -2.2147414e-07 -3.6886759e-08 -23.020602 0 913855 -23.020602 -23.020602 1.2278487e-08 1.1304449e-08 7.7574529e-08 -5.2043519e-08 -23.020602 0 Loop time of 1.9449 on 1 procs for 673 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 = -23.0184543927 -23.0206022526 -23.0206022526 Force two-norm initial, final = 0.252164 9.98691e-11 Force max component initial, final = 0.240646 8.02887e-11 Final line search alpha, max atom move = 1 8.02887e-11 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6526 | 1.6526 | 1.6526 | 0.0 | 84.97 Neigh | 0.049838 | 0.049838 | 0.049838 | 0.0 | 2.56 Comm | 0.062132 | 0.062132 | 0.062132 | 0.0 | 3.19 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.04 Other | | 0.1795 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 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 : 913855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913855 -23.035634 -23.035634 -74.194081 -30.778659 17.91963 -209.72321 -23.035634 0 913900 -23.037284 -23.037284 1.575854 3.1859569 1.9979282 -0.45632305 -23.037284 0 914000 -23.037368 -23.037368 0.20579572 0.15565555 0.23116012 0.23057148 -23.037368 0 914100 -23.037369 -23.037369 -0.045432047 -0.14922464 0.16190217 -0.14897368 -23.037369 0 914200 -23.037369 -23.037369 -0.0070836317 0.0036557714 -0.016194746 -0.0087119206 -23.037369 0 914300 -23.037369 -23.037369 -0.0053107211 0.0022073002 -0.0097771865 -0.008362277 -23.037369 0 914400 -23.037369 -23.037369 0.0019366488 0.001624482 0.0013000943 0.0028853702 -23.037369 0 914500 -23.037369 -23.037369 -0.00060514934 -0.0010175086 -0.00018992171 -0.00060801771 -23.037369 0 914600 -23.037369 -23.037369 0.00013439264 0.00017182803 7.8512717e-05 0.00015283716 -23.037369 0 914700 -23.037369 -23.037369 -2.293711e-06 -6.7379983e-06 -1.3239383e-05 1.3096248e-05 -23.037369 0 914800 -23.037369 -23.037369 -2.5261197e-05 -2.7977884e-05 -1.8739958e-05 -2.9065748e-05 -23.037369 0 914900 -23.037369 -23.037369 5.8457237e-07 -3.6195064e-06 7.4687526e-06 -2.0955291e-06 -23.037369 0 914912 -23.037369 -23.037369 -7.7361914e-09 2.3327168e-07 -1.0857913e-07 -1.4790112e-07 -23.037369 0 Loop time of 2.88925 on 1 procs for 1057 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0356338214 -23.0373685913 -23.0373685913 Force two-norm initial, final = 0.229656 1.48102e-09 Force max component initial, final = 0.217059 2.73877e-10 Final line search alpha, max atom move = 0.5 1.36939e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4226 | 2.4226 | 2.4226 | 0.0 | 83.85 Neigh | 0.034352 | 0.034352 | 0.034352 | 0.0 | 1.19 Comm | 0.072405 | 0.072405 | 0.072405 | 0.0 | 2.51 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.01 Modify | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 0.04 Other | | 0.3584 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 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 : 914912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914912 -23.049215 -23.049215 -57.040121 -41.633877 29.110255 -158.59674 -23.049215 0 915000 -23.050208 -23.050208 -3.658636 -0.65258613 -15.978273 5.6549513 -23.050208 0 915100 -23.050224 -23.050224 -0.43182306 -1.1507207 -1.9983412 1.8535928 -23.050224 0 915200 -23.050225 -23.050225 -0.2127713 -0.12912036 0.0013355139 -0.51052906 -23.050225 0 915300 -23.050225 -23.050225 0.069562151 0.29198563 0.014812212 -0.098111383 -23.050225 0 915400 -23.050225 -23.050225 0.074124636 -0.049751231 0.0034391985 0.26868594 -23.050225 0 915500 -23.050225 -23.050225 0.0058242126 -0.0018422656 -0.0033599869 0.02267489 -23.050225 0 915600 -23.050225 -23.050225 0.010095412 -0.00093384047 -0.00019953684 0.031419613 -23.050225 0 915700 -23.050225 -23.050225 -0.0015661125 -0.0031754839 0.0013098488 -0.0028327025 -23.050225 0 915800 -23.050225 -23.050225 -0.0005928605 0.00047663632 -0.0014140789 -0.00084113893 -23.050225 0 915871 -23.050225 -23.050225 0.00045169701 0.0014512432 -0.00029928753 0.00020313536 -23.050225 0 Loop time of 2.95963 on 1 procs for 959 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 = -23.0492147896 -23.0502251225 -23.0502251225 Force two-norm initial, final = 0.179587 1.55658e-06 Force max component initial, final = 0.164061 1.50074e-06 Final line search alpha, max atom move = 1 1.50074e-06 Iterations, force evaluations = 959 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5473 | 2.5473 | 2.5473 | 0.0 | 86.07 Neigh | 0.099377 | 0.099377 | 0.099377 | 0.0 | 3.36 Comm | 0.075734 | 0.075734 | 0.075734 | 0.0 | 2.56 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.04 Other | | 0.236 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 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 : 915871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915871 -23.057043 -23.057043 -34.390557 -53.346799 41.01127 -90.836141 -23.057043 0 915900 -23.057333 -23.057333 5.0399848 0.083758141 17.630774 -2.594578 -23.057333 0 916000 -23.057362 -23.057362 0.5746927 0.063262507 0.53873194 1.1220837 -23.057362 0 916100 -23.057362 -23.057362 0.00052771457 0.0074105127 -0.0020005141 -0.0038268549 -23.057362 0 916200 -23.057362 -23.057362 0.0089043232 0.0096425562 0.011118867 0.0059515465 -23.057362 0 916300 -23.057362 -23.057362 -0.00029677415 0.002232723 0.0018379642 -0.0049610096 -23.057362 0 916400 -23.057362 -23.057362 4.8448555e-05 3.6951969e-05 5.3923307e-05 5.4470389e-05 -23.057362 0 916500 -23.057362 -23.057362 -1.6666334e-07 -2.7733703e-07 -4.6786925e-07 2.4521626e-07 -23.057362 0 916600 -23.057362 -23.057362 1.6299065e-08 3.1859814e-08 3.2368794e-08 -1.5331413e-08 -23.057362 0 916700 -23.057362 -23.057362 -3.1184731e-08 -2.373315e-08 -3.2533585e-08 -3.7287457e-08 -23.057362 0 916800 -23.057362 -23.057362 1.3272674e-09 6.110688e-10 5.7292915e-10 2.7978042e-09 -23.057362 0 916829 -23.057362 -23.057362 7.8237131e-11 -1.1849661e-10 -6.5220937e-10 1.0054174e-09 -23.057362 0 Loop time of 2.85413 on 1 procs for 958 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 = -23.0570430257 -23.0573620414 -23.0573620414 Force two-norm initial, final = 0.12039 1.44613e-12 Force max component initial, final = 0.093931 1.03973e-12 Final line search alpha, max atom move = 1 1.03973e-12 Iterations, force evaluations = 958 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4389 | 2.4389 | 2.4389 | 0.0 | 85.45 Neigh | 0.039214 | 0.039214 | 0.039214 | 0.0 | 1.37 Comm | 0.10936 | 0.10936 | 0.10936 | 0.0 | 3.83 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.01 Modify | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 0.04 Other | | 0.2654 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 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 : 916829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916829 -23.058261 -23.058261 -5.5025558 -55.539522 50.996193 -11.964339 -23.058261 0 916900 -23.058278 -23.058278 -0.0049514805 0.0049832019 -0.023157761 0.003320118 -23.058278 0 917000 -23.058278 -23.058278 -0.00017876162 -0.00041068237 -0.00071443116 0.00058882867 -23.058278 0 917100 -23.058278 -23.058278 -0.00038549521 -0.00020466519 -0.00047349168 -0.00047832876 -23.058278 0 917200 -23.058278 -23.058278 4.1367583e-06 3.9043567e-06 7.4125432e-06 1.093375e-06 -23.058278 0 917300 -23.058278 -23.058278 -3.2407284e-08 -1.4857696e-07 3.623914e-07 -3.1103629e-07 -23.058278 0 917400 -23.058278 -23.058278 -1.7530027e-09 -1.287472e-09 -3.4276619e-09 -5.4387428e-10 -23.058278 0 917441 -23.058278 -23.058278 4.9885035e-10 1.0680988e-09 1.2860639e-09 -8.5761158e-10 -23.058278 0 Loop time of 1.79767 on 1 procs for 612 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 = -23.0582609796 -23.0582782574 -23.0582782574 Force two-norm initial, final = 0.0790077 2.11431e-12 Force max component initial, final = 0.05742 1.32926e-12 Final line search alpha, max atom move = 1 1.32926e-12 Iterations, force evaluations = 612 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5245 | 1.5245 | 1.5245 | 0.0 | 84.80 Neigh | 0.0019021 | 0.0019021 | 0.0019021 | 0.0 | 0.11 Comm | 0.046581 | 0.046581 | 0.046581 | 0.0 | 2.59 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.04 Other | | 0.2239 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 917441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917441 -23.053959 -23.053959 21.672111 -52.721591 59.372073 58.365851 -23.053959 0 917500 -23.054087 -23.054087 0.57006187 0.62301265 2.9563789 -1.869206 -23.054087 0 917600 -23.05409 -23.05409 -0.0023281149 -0.0043299859 -0.010341945 0.007687586 -23.05409 0 917664 -23.05409 -23.05409 0.0019617507 0.0043642487 0.0026179939 -0.0010969904 -23.05409 0 Loop time of 0.683341 on 1 procs for 223 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 = -23.0539594404 -23.0540901698 -23.0540901698 Force two-norm initial, final = 0.103551 5.40304e-06 Force max component initial, final = 0.0613804 4.51355e-06 Final line search alpha, max atom move = 1 4.51355e-06 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58396 | 0.58396 | 0.58396 | 0.0 | 85.46 Neigh | 0.037149 | 0.037149 | 0.037149 | 0.0 | 5.44 Comm | 0.012015 | 0.012015 | 0.012015 | 0.0 | 1.76 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.01 Modify | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.04 Other | | 0.04993 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917664 -23.04643 -23.04643 37.122075 -47.014365 57.505308 100.87528 -23.04643 0 917700 -23.046761 -23.046761 -2.3119602 -1.6733298 -0.1467073 -5.1158434 -23.046761 0 917800 -23.046788 -23.046788 0.21816775 0.27992477 0.26447078 0.1101077 -23.046788 0 917900 -23.046788 -23.046788 -0.012085505 -0.013782075 -0.022508503 3.4062789e-05 -23.046788 0 918000 -23.046788 -23.046788 -0.0025153658 -0.0059911301 0.0034698671 -0.0050248343 -23.046788 0 918030 -23.046788 -23.046788 2.337317e-05 -0.00023965695 3.0891648e-05 0.00027888481 -23.046788 0 Loop time of 1.15544 on 1 procs for 366 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0464296085 -23.0467877681 -23.0467877681 Force two-norm initial, final = 0.133547 1.1486e-06 Force max component initial, final = 0.1043 2.88337e-07 Final line search alpha, max atom move = 0.5 1.44168e-07 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97482 | 0.97482 | 0.97482 | 0.0 | 84.37 Neigh | 0.073736 | 0.073736 | 0.073736 | 0.0 | 6.38 Comm | 0.020499 | 0.020499 | 0.020499 | 0.0 | 1.77 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.03 Other | | 0.08593 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 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 : 918030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918030 -23.037816 -23.037816 44.542487 -39.474592 52.594836 120.50722 -23.037816 0 918100 -23.038296 -23.038296 1.3324306 -3.9346165 -1.1556685 9.0875768 -23.038296 0 918200 -23.038299 -23.038299 -0.040766133 -0.2536486 0.19547266 -0.064122463 -23.038299 0 918300 -23.038299 -23.038299 -0.00043510814 -0.020262182 0.0028940476 0.01606281 -23.038299 0 918400 -23.038299 -23.038299 1.7404638e-06 0.00017046455 -7.6698585e-05 -8.8544576e-05 -23.038299 0 918500 -23.038299 -23.038299 2.2898205e-05 1.718188e-05 1.1937301e-05 3.9575435e-05 -23.038299 0 918600 -23.038299 -23.038299 1.3994047e-08 2.5357452e-07 -2.7403895e-07 6.2446573e-08 -23.038299 0 918700 -23.038299 -23.038299 1.914951e-09 -4.1500697e-08 2.214753e-08 2.509802e-08 -23.038299 0 918720 -23.038299 -23.038299 -4.6037892e-09 4.4026893e-09 -1.0562089e-08 -7.6519683e-09 -23.038299 0 Loop time of 2.09088 on 1 procs for 690 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 = -23.0378160212 -23.038298883 -23.038298883 Force two-norm initial, final = 0.147005 1.57461e-11 Force max component initial, final = 0.124624 1.09244e-11 Final line search alpha, max atom move = 1 1.09244e-11 Iterations, force evaluations = 690 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6509 | 1.6509 | 1.6509 | 0.0 | 78.96 Neigh | 0.093804 | 0.093804 | 0.093804 | 0.0 | 4.49 Comm | 0.088502 | 0.088502 | 0.088502 | 0.0 | 4.23 Output | 0.012702 | 0.012702 | 0.012702 | 0.0 | 0.61 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.03 Other | | 0.2442 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 35 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 : 918720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918720 -23.029576 -23.029576 43.075091 -33.024419 44.608152 117.64154 -23.029576 0 918800 -23.030023 -23.030023 -0.59362326 0.77261008 -0.63229859 -1.9211813 -23.030023 0 918900 -23.030032 -23.030032 -0.42227608 0.22207219 -0.12455816 -1.3643423 -23.030032 0 919000 -23.030033 -23.030033 0.039049198 0.064316179 0.047961697 0.0048697172 -23.030033 0 919100 -23.030033 -23.030033 -0.00030545554 -0.0006313911 -0.00065760495 0.00037262944 -23.030033 0 919137 -23.030033 -23.030033 -6.2616506e-06 -1.948329e-05 2.4135348e-06 -1.7151963e-06 -23.030033 0 Loop time of 1.25767 on 1 procs for 417 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0295761608 -23.0300325457 -23.0300325457 Force two-norm initial, final = 0.139591 2.06844e-07 Force max component initial, final = 0.121691 3.99927e-08 Final line search alpha, max atom move = 0.5 1.99964e-08 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0336 | 1.0336 | 1.0336 | 0.0 | 82.19 Neigh | 0.036716 | 0.036716 | 0.036716 | 0.0 | 2.92 Comm | 0.021843 | 0.021843 | 0.021843 | 0.0 | 1.74 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.04 Other | | 0.1649 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 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 : 919137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919137 -23.02252 -23.02252 37.726852 -24.975779 36.347199 101.80914 -23.02252 0 919200 -23.022859 -23.022859 -1.3460455 -2.1672642 0.060138305 -1.9310104 -23.022859 0 919300 -23.022864 -23.022864 0.030975587 -0.054018855 -0.085936212 0.23288183 -23.022864 0 919400 -23.022864 -23.022864 0.089872162 0.042981668 0.062972583 0.16366224 -23.022864 0 919500 -23.022864 -23.022864 0.010360289 0.0064749615 0.016345463 0.0082604437 -23.022864 0 919600 -23.022864 -23.022864 -3.7998332e-05 0.00088654043 -0.00053031994 -0.00047021548 -23.022864 0 919700 -23.022864 -23.022864 6.4948728e-05 -0.0016346055 -0.0007425442 0.0025719959 -23.022864 0 919800 -23.022864 -23.022864 1.8407948e-05 -7.3121114e-05 -4.2889525e-06 0.00013263391 -23.022864 0 919900 -23.022864 -23.022864 -0.00018207622 -0.00017433147 -0.00013940411 -0.00023249308 -23.022864 0 920000 -23.022864 -23.022864 6.0770559e-05 -1.3154293e-05 6.2246523e-05 0.00013321945 -23.022864 0 920100 -23.022864 -23.022864 -2.2026268e-06 2.8306853e-06 1.9339013e-06 -1.1372467e-05 -23.022864 0 920200 -23.022864 -23.022864 -5.6017251e-09 -7.8917007e-08 -6.1593739e-08 1.2370557e-07 -23.022864 0 920206 -23.022864 -23.022864 -2.6058803e-10 -4.2409118e-09 -1.0429311e-08 1.3888459e-08 -23.022864 0 Loop time of 3.2305 on 1 procs for 1069 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0225203941 -23.0228641012 -23.0228641012 Force two-norm initial, final = 0.119207 4.10565e-11 Force max component initial, final = 0.10534 1.43696e-11 Final line search alpha, max atom move = 0.5 7.18481e-12 Iterations, force evaluations = 1069 2135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6438 | 2.6438 | 2.6438 | 0.0 | 81.84 Neigh | 0.018336 | 0.018336 | 0.018336 | 0.0 | 0.57 Comm | 0.21067 | 0.21067 | 0.21067 | 0.0 | 6.52 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.0012 | 0.0012 | 0.0012 | 0.0 | 0.04 Other | | 0.3562 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 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 : 920206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920206 -23.01709 -23.01709 28.917607 -17.777495 26.010052 78.520265 -23.01709 0 920300 -23.017296 -23.017296 -2.8556673 -6.7907747 -0.98441151 -0.79181575 -23.017296 0 920400 -23.017297 -23.017297 -0.049308546 -0.037414016 -0.047938756 -0.062572865 -23.017297 0 920500 -23.017297 -23.017297 -0.0026196317 -0.018205827 0.0045925088 0.0057544235 -23.017297 0 920584 -23.017297 -23.017297 -0.00070158299 -0.0022305701 -0.00064344724 0.00076926838 -23.017297 0 Loop time of 1.10084 on 1 procs for 378 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 = -23.0170904278 -23.0172973333 -23.0172973333 Force two-norm initial, final = 0.0909967 2.95249e-06 Force max component initial, final = 0.0812614 2.30896e-06 Final line search alpha, max atom move = 1 2.30896e-06 Iterations, force evaluations = 378 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95684 | 0.95684 | 0.95684 | 0.0 | 86.92 Neigh | 0.012319 | 0.012319 | 0.012319 | 0.0 | 1.12 Comm | 0.018796 | 0.018796 | 0.018796 | 0.0 | 1.71 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.04 Other | | 0.1124 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 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 : 920584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920584 -23.013503 -23.013503 18.559776 -12.744024 16.551803 51.871549 -23.013503 0 920600 -23.01358 -23.01358 3.3108945 1.7023242 3.8562503 4.3741089 -23.01358 0 920700 -23.013595 -23.013595 -0.090601918 0.20760128 -0.25419074 -0.2252163 -23.013595 0 920800 -23.013595 -23.013595 -0.072160549 -0.12074883 -0.069621578 -0.026111241 -23.013595 0 920900 -23.013595 -23.013595 -0.001138076 -0.0032052008 -0.00028365462 7.4627466e-05 -23.013595 0 920967 -23.013595 -23.013595 0.0001568105 -0.0023657345 0.0021847216 0.00065144438 -23.013595 0 Loop time of 1.00287 on 1 procs for 383 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 = -23.0135030414 -23.0135953359 -23.0135953359 Force two-norm initial, final = 0.0601435 3.87846e-06 Force max component initial, final = 0.0536918 2.44913e-06 Final line search alpha, max atom move = 1 2.44913e-06 Iterations, force evaluations = 383 765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81257 | 0.81257 | 0.81257 | 0.0 | 81.02 Neigh | 0.026748 | 0.026748 | 0.026748 | 0.0 | 2.67 Comm | 0.052128 | 0.052128 | 0.052128 | 0.0 | 5.20 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.01 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.04 Other | | 0.1109 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920967 -23.011873 -23.011873 8.7092275 -5.8465068 8.0332556 23.940934 -23.011873 0 921000 -23.011892 -23.011892 -0.37910413 -0.54890537 -0.24199703 -0.34640998 -23.011892 0 921100 -23.011893 -23.011893 0.014145051 0.045532678 -0.00032817936 -0.0027693457 -23.011893 0 921200 -23.011893 -23.011893 0.047779028 0.067972608 0.029866923 0.045497553 -23.011893 0 921300 -23.011893 -23.011893 0.011606183 0.0069577466 0.0088977585 0.018963045 -23.011893 0 921400 -23.011893 -23.011893 0.0019768415 0.0023750419 0.0031703671 0.00038511564 -23.011893 0 921500 -23.011893 -23.011893 0.0002977636 0.00047714739 -0.00024927201 0.00066541541 -23.011893 0 921600 -23.011893 -23.011893 6.4284749e-05 0.00016465516 8.8158618e-05 -5.9959535e-05 -23.011893 0 921700 -23.011893 -23.011893 -2.8910152e-06 -9.3845932e-06 1.0954694e-05 -1.0243146e-05 -23.011893 0 921730 -23.011893 -23.011893 1.3051644e-05 5.3443219e-06 2.3553992e-05 1.025662e-05 -23.011893 0 Loop time of 2.02567 on 1 procs for 763 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 = -23.0118733258 -23.0118933419 -23.0118933419 Force two-norm initial, final = 0.0278734 2.8896e-08 Force max component initial, final = 0.024784 2.43846e-08 Final line search alpha, max atom move = 1 2.43846e-08 Iterations, force evaluations = 763 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7306 | 1.7306 | 1.7306 | 0.0 | 85.43 Neigh | 0.0088382 | 0.0088382 | 0.0088382 | 0.0 | 0.44 Comm | 0.042319 | 0.042319 | 0.042319 | 0.0 | 2.09 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.04 Other | | 0.2429 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 921730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921730 -23.012224 -23.012224 -1.5262595 0.92659817 -1.2827372 -4.2226394 -23.012224 0 921800 -23.012224 -23.012224 -0.011318454 -0.015956401 -0.0060451915 -0.01195377 -23.012224 0 921900 -23.012224 -23.012224 -0.001924316 0.0049206765 -0.0056943535 -0.0049992709 -23.012224 0 922000 -23.012224 -23.012224 -6.0324954e-05 -9.4499312e-05 -4.3646231e-05 -4.2829319e-05 -23.012224 0 922100 -23.012224 -23.012224 -1.8428743e-06 -6.6211415e-06 2.8355864e-06 -1.7430679e-06 -23.012224 0 922200 -23.012224 -23.012224 2.3758133e-08 6.5315365e-09 3.685171e-08 2.7891154e-08 -23.012224 0 922300 -23.012224 -23.012224 4.0127549e-08 5.5822771e-08 1.478258e-08 4.9777298e-08 -23.012224 0 922400 -23.012224 -23.012224 -1.0041537e-09 2.7749757e-09 -2.5050887e-09 -3.2823481e-09 -23.012224 0 922500 -23.012224 -23.012224 1.102981e-10 -2.714268e-10 1.7828999e-10 4.240311e-10 -23.012224 0 922537 -23.012224 -23.012224 1.0734921e-10 2.2188679e-11 5.9665293e-11 2.4019366e-10 -23.012224 0 Loop time of 2.23834 on 1 procs for 807 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 = -23.0122235309 -23.0122241198 -23.0122241198 Force two-norm initial, final = 0.0048379 3.63188e-13 Force max component initial, final = 0.0043716 2.48667e-13 Final line search alpha, max atom move = 1 2.48667e-13 Iterations, force evaluations = 807 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8677 | 1.8677 | 1.8677 | 0.0 | 83.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076238 | 0.076238 | 0.076238 | 0.0 | 3.41 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.04 Other | | 0.2932 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922537 -23.014549 -23.014549 -12.198186 6.1959009 -10.25073 -32.539728 -23.014549 0 922600 -23.014584 -23.014584 0.20326731 0.072672984 -0.18592123 0.72305017 -23.014584 0 922700 -23.014585 -23.014585 0.21758274 -0.075371045 0.22839011 0.49972914 -23.014585 0 922800 -23.014585 -23.014585 -0.31122338 -0.025854232 -0.26491677 -0.64289912 -23.014585 0 922900 -23.014585 -23.014585 0.00098293749 0.00064673641 0.0054506806 -0.0031486046 -23.014585 0 923000 -23.014585 -23.014585 0.0025887501 0.00442701 -0.00010460785 0.0034438481 -23.014585 0 923100 -23.014585 -23.014585 5.3494789e-05 1.8829605e-05 9.2311465e-05 4.9343296e-05 -23.014585 0 923186 -23.014585 -23.014585 2.2082679e-05 -1.9853961e-05 4.5078809e-05 4.1023189e-05 -23.014585 0 Loop time of 1.4785 on 1 procs for 649 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 = -23.014549154 -23.0145849883 -23.0145849883 Force two-norm initial, final = 0.037226 8.46779e-08 Force max component initial, final = 0.0336873 4.66652e-08 Final line search alpha, max atom move = 1 4.66652e-08 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2766 | 1.2766 | 1.2766 | 0.0 | 86.35 Neigh | 0.0097897 | 0.0097897 | 0.0097897 | 0.0 | 0.66 Comm | 0.065482 | 0.065482 | 0.065482 | 0.0 | 4.43 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.05 Other | | 0.1256 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923186 -23.018796 -23.018796 -19.921255 14.319259 -17.990733 -56.092291 -23.018796 0 923200 -23.018894 -23.018894 -11.518542 -28.05947 -3.0286178 -3.4675376 -23.018894 0 923300 -23.018912 -23.018912 0.11195356 -1.1481554 -0.047710506 1.5317266 -23.018912 0 923400 -23.018913 -23.018913 0.140945 -0.30821085 1.0411069 -0.31006102 -23.018913 0 923500 -23.018913 -23.018913 -0.1899307 0.1541882 -0.17866991 -0.54531039 -23.018913 0 923600 -23.018914 -23.018914 0.0024492133 -0.0023428805 -0.0060141069 0.015704627 -23.018914 0 923700 -23.018914 -23.018914 -3.8575288e-05 4.3788846e-05 0.00013037779 -0.00028989249 -23.018914 0 923800 -23.018914 -23.018914 2.0942431e-05 3.2878072e-05 2.6890185e-06 2.7260203e-05 -23.018914 0 923900 -23.018914 -23.018914 -2.9347565e-10 1.3688835e-08 -2.2187924e-08 7.6186621e-09 -23.018914 0 924000 -23.018914 -23.018914 1.6741297e-09 2.0492106e-09 2.2447254e-09 7.2845308e-10 -23.018914 0 924034 -23.018914 -23.018914 2.1427311e-09 5.1289216e-09 -3.1587001e-10 1.6151416e-09 -23.018914 0 Loop time of 1.87012 on 1 procs for 848 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 = -23.0187962822 -23.0189135244 -23.0189135244 Force two-norm initial, final = 0.0652341 5.64474e-12 Force max component initial, final = 0.0580658 5.30844e-12 Final line search alpha, max atom move = 1 5.30844e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6048 | 1.6048 | 1.6048 | 0.0 | 85.81 Neigh | 0.028586 | 0.028586 | 0.028586 | 0.0 | 1.53 Comm | 0.048685 | 0.048685 | 0.048685 | 0.0 | 2.60 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.020551 | 0.020551 | 0.020551 | 0.0 | 1.10 Other | | 0.1672 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 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 : 924034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924034 -23.024814 -23.024814 -29.627754 18.459829 -26.736914 -80.606177 -23.024814 0 924100 -23.025045 -23.025045 -1.8155332 -1.9191463 0.099582121 -3.6270356 -23.025045 0 924200 -23.025049 -23.025049 0.01403082 -0.041159436 -0.040571409 0.1238233 -23.025049 0 924300 -23.025049 -23.025049 0.028206799 -0.10443255 0.15513008 0.033922859 -23.025049 0 924400 -23.025049 -23.025049 0.0163729 0.033724261 -0.0023969087 0.017791347 -23.025049 0 924500 -23.025049 -23.025049 9.4186437e-07 -0.0001873395 0.00024777795 -5.7612851e-05 -23.025049 0 924600 -23.025049 -23.025049 -4.8936501e-06 2.1740292e-05 5.2428976e-05 -8.8850219e-05 -23.025049 0 924700 -23.025049 -23.025049 -8.4390084e-07 -2.149079e-06 3.5657332e-07 -7.391969e-07 -23.025049 0 924800 -23.025049 -23.025049 1.6055501e-06 1.9335421e-06 1.8302098e-06 1.0528984e-06 -23.025049 0 924875 -23.025049 -23.025049 -7.2156969e-09 4.5821557e-09 3.5677409e-09 -2.9796987e-08 -23.025049 0 Loop time of 2.70811 on 1 procs for 841 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 = -23.0248141001 -23.0250493242 -23.0250493242 Force two-norm initial, final = 0.0933877 4.65516e-11 Force max component initial, final = 0.083431 3.08421e-11 Final line search alpha, max atom move = 1 3.08421e-11 Iterations, force evaluations = 841 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2718 | 2.2718 | 2.2718 | 0.0 | 83.89 Neigh | 0.045359 | 0.045359 | 0.045359 | 0.0 | 1.67 Comm | 0.080083 | 0.080083 | 0.080083 | 0.0 | 2.96 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.04 Other | | 0.3096 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 924875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924875 -23.032313 -23.032313 -35.587785 25.365212 -34.502844 -97.625721 -23.032313 0 924900 -23.032637 -23.032637 3.0166849 -3.5677786 8.3342266 4.2836068 -23.032637 0 925000 -23.032669 -23.032669 -0.63189675 -0.33972318 -1.1652753 -0.39069179 -23.032669 0 925100 -23.032669 -23.032669 0.13137338 0.51711932 0.058320471 -0.18131966 -23.032669 0 925200 -23.03267 -23.03267 -0.051777095 -0.31010614 0.040411356 0.1143635 -23.03267 0 925296 -23.03267 -23.03267 0.00021953305 0.0001833077 0.00016584665 0.00030944481 -23.03267 0 Loop time of 0.762929 on 1 procs for 421 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0323129065 -23.0326696583 -23.0326696583 Force two-norm initial, final = 0.114544 1.56229e-06 Force max component initial, final = 0.101028 3.31337e-07 Final line search alpha, max atom move = 0.5 1.65668e-07 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64286 | 0.64286 | 0.64286 | 0.0 | 84.26 Neigh | 0.023286 | 0.023286 | 0.023286 | 0.0 | 3.05 Comm | 0.024524 | 0.024524 | 0.024524 | 0.0 | 3.21 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.06 Other | | 0.0717 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 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 : 925296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925296 -23.04073 -23.04073 -40.076425 31.207866 -42.20852 -109.22862 -23.04073 0 925300 -23.040943 -23.040943 -28.316718 32.071206 34.853642 -151.875 -23.040943 0 925400 -23.041172 -23.041172 0.50286149 -0.17093809 1.4770036 0.20251894 -23.041172 0 925500 -23.041174 -23.041174 0.98747829 0.79917967 1.9694939 0.19376128 -23.041174 0 925600 -23.041175 -23.041175 0.44137786 0.53993201 1.1088411 -0.3246395 -23.041175 0 925700 -23.041176 -23.041176 -0.010174829 -0.017411979 -0.0020112182 -0.01110129 -23.041176 0 925800 -23.041176 -23.041176 -0.0050658983 -0.0080487432 -0.0020168582 -0.0051320935 -23.041176 0 925900 -23.041176 -23.041176 -0.0013290105 -0.002016785 -0.0010961544 -0.00087409208 -23.041176 0 925945 -23.041176 -23.041176 0.00031577251 0.00018331706 0.00028235892 0.00048164154 -23.041176 0 Loop time of 1.53058 on 1 procs for 649 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 = -23.0407304748 -23.041175726 -23.041175726 Force two-norm initial, final = 0.129964 6.55741e-07 Force max component initial, final = 0.113009 4.98338e-07 Final line search alpha, max atom move = 1 4.98338e-07 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2336 | 1.2336 | 1.2336 | 0.0 | 80.59 Neigh | 0.028836 | 0.028836 | 0.028836 | 0.0 | 1.88 Comm | 0.065153 | 0.065153 | 0.065153 | 0.0 | 4.26 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.05 Other | | 0.2021 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 925945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925945 -23.049116 -23.049116 -38.900778 38.662353 -48.747826 -106.61686 -23.049116 0 926000 -23.049535 -23.049535 -8.2484189 -15.340881 -11.457395 2.0530192 -23.049535 0 926100 -23.049546 -23.049546 -1.2643922 -0.61046622 0.028066658 -3.2107772 -23.049546 0 926200 -23.049548 -23.049548 -0.12595358 0.32490813 -0.33854845 -0.36422041 -23.049548 0 926300 -23.049549 -23.049549 0.099800149 0.10434011 0.12317677 0.071883564 -23.049549 0 926400 -23.049549 -23.049549 0.0023804784 0.0030866266 0.0058703647 -0.0018155563 -23.049549 0 926500 -23.049549 -23.049549 0.0018518916 0.0043074736 0.0028175619 -0.0015693606 -23.049549 0 926600 -23.049549 -23.049549 -9.4173123e-06 -0.00024405741 -0.00039565089 0.00061145637 -23.049549 0 926651 -23.049549 -23.049549 4.1787295e-08 -2.5762934e-06 -1.3426225e-05 1.612788e-05 -23.049549 0 Loop time of 1.72585 on 1 procs for 706 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0491164669 -23.0495486328 -23.0495486328 Force two-norm initial, final = 0.132038 6.03277e-08 Force max component initial, final = 0.110279 1.66829e-08 Final line search alpha, max atom move = 0.5 8.34145e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4565 | 1.4565 | 1.4565 | 0.0 | 84.40 Neigh | 0.022778 | 0.022778 | 0.022778 | 0.0 | 1.32 Comm | 0.084131 | 0.084131 | 0.084131 | 0.0 | 4.87 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.05 Other | | 0.1614 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 926651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926651 -23.055919 -23.055919 -30.437261 45.721986 -53.351115 -83.682655 -23.055919 0 926700 -23.056192 -23.056192 0.25113388 0.71033401 0.04550547 -0.0024378303 -23.056192 0 926800 -23.056198 -23.056198 0.06471995 -0.33120033 0.24179758 0.2835626 -23.056198 0 926900 -23.056199 -23.056199 -0.0048253428 0.15296418 -0.064491324 -0.10294888 -23.056199 0 927000 -23.056199 -23.056199 -0.010000719 -0.033982434 -0.0053147048 0.0092949812 -23.056199 0 927045 -23.056199 -23.056199 -6.4507315e-05 0.00014815756 -0.00028309643 -5.8583079e-05 -23.056199 0 Loop time of 0.999477 on 1 procs for 394 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0559189583 -23.0561985156 -23.0561985156 Force two-norm initial, final = 0.116178 8.239e-07 Force max component initial, final = 0.0865364 2.92749e-07 Final line search alpha, max atom move = 0.5 1.46375e-07 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8327 | 0.8327 | 0.8327 | 0.0 | 83.31 Neigh | 0.017677 | 0.017677 | 0.017677 | 0.0 | 1.77 Comm | 0.0272 | 0.0272 | 0.0272 | 0.0 | 2.72 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.04 Other | | 0.1214 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 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 : 927045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927045 -23.059041 -23.059041 -13.202955 52.406972 -54.315804 -37.700031 -23.059041 0 927100 -23.059107 -23.059107 -0.28720676 -0.74538878 0.14338547 -0.25961699 -23.059107 0 927200 -23.059108 -23.059108 0.076092438 -0.067342426 0.17240998 0.12320977 -23.059108 0 927300 -23.059108 -23.059108 0.073251702 0.059579938 -0.08948335 0.24965852 -23.059108 0 927400 -23.059108 -23.059108 -0.031313697 -0.027660529 -0.028024069 -0.038256494 -23.059108 0 927500 -23.059108 -23.059108 0.0028842163 -0.0075968701 -0.0088761366 0.025125656 -23.059108 0 927600 -23.059108 -23.059108 0.001736938 0.0028589101 0.0030496817 -0.0006977777 -23.059108 0 927700 -23.059108 -23.059108 -0.0027496822 -0.0025933424 -0.0025278235 -0.0031278806 -23.059108 0 927756 -23.059108 -23.059108 -3.3380955e-08 -4.6157066e-05 4.7611947e-05 -1.5550235e-06 -23.059108 0 Loop time of 1.12765 on 1 procs for 711 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0590406813 -23.0591078665 -23.0591078665 Force two-norm initial, final = 0.0880851 2.14997e-07 Force max component initial, final = 0.0561578 4.92337e-08 Final line search alpha, max atom move = 0.5 2.46168e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9636 | 0.9636 | 0.9636 | 0.0 | 85.45 Neigh | 0.0045478 | 0.0045478 | 0.0045478 | 0.0 | 0.40 Comm | 0.038825 | 0.038825 | 0.038825 | 0.0 | 3.44 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.07 Other | | 0.1197 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 927756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927756 -23.056377 -23.056377 13.415513 56.359589 -50.445174 34.332124 -23.056377 0 927800 -23.05643 -23.05643 0.64454052 0.64018112 0.066789539 1.2266509 -23.05643 0 927900 -23.056431 -23.056431 -0.11015713 -0.22484411 -0.10366786 -0.001959417 -23.056431 0 928000 -23.056431 -23.056431 -0.020791143 0.035393143 -0.0006415537 -0.097125018 -23.056431 0 928100 -23.056431 -23.056431 -0.0073804503 -0.015129519 -0.014357773 0.0073459411 -23.056431 0 928135 -23.056431 -23.056431 2.8886121e-05 0.00014964728 0.00033502799 -0.00039801691 -23.056431 0 Loop time of 0.829104 on 1 procs for 379 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0563770398 -23.0564314764 -23.0564314764 Force two-norm initial, final = 0.0865983 1.1671e-06 Force max component initial, final = 0.0582664 4.11476e-07 Final line search alpha, max atom move = 0.5 2.05738e-07 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69312 | 0.69312 | 0.69312 | 0.0 | 83.60 Neigh | 0.0049531 | 0.0049531 | 0.0049531 | 0.0 | 0.60 Comm | 0.020422 | 0.020422 | 0.020422 | 0.0 | 2.46 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.05 Other | | 0.11 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928135 -23.046939 -23.046939 45.078667 54.572099 -42.162238 122.82614 -23.046939 0 928200 -23.047458 -23.047458 -5.6234777 -13.763142 -7.0490136 3.941723 -23.047458 0 928300 -23.047467 -23.047467 0.076826169 0.11348465 0.56465089 -0.44765704 -23.047467 0 928400 -23.047467 -23.047467 0.17447531 0.50299002 0.041319433 -0.020883529 -23.047467 0 928500 -23.047467 -23.047467 -0.12959783 -0.18029523 -0.13642392 -0.072074341 -23.047467 0 928600 -23.047467 -23.047467 0.00014636126 0.00011744053 -2.7849205e-06 0.00032442817 -23.047467 0 928700 -23.047467 -23.047467 2.289522e-05 3.1976743e-05 7.7815763e-06 2.8927341e-05 -23.047467 0 928800 -23.047467 -23.047467 -4.2450897e-09 2.8576222e-08 4.9167947e-08 -9.0479438e-08 -23.047467 0 928867 -23.047467 -23.047467 4.1028109e-11 -9.1977469e-11 1.4397559e-09 -1.2246941e-09 -23.047467 0 Loop time of 1.88942 on 1 procs for 732 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 = -23.0469394191 -23.0474671695 -23.0474671695 Force two-norm initial, final = 0.151001 2.81392e-12 Force max component initial, final = 0.126991 1.48923e-12 Final line search alpha, max atom move = 1 1.48923e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5457 | 1.5457 | 1.5457 | 0.0 | 81.81 Neigh | 0.02621 | 0.02621 | 0.02621 | 0.0 | 1.39 Comm | 0.086604 | 0.086604 | 0.086604 | 0.0 | 4.58 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.04 Other | | 0.23 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 928867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928867 -23.031788 -23.031788 74.578492 47.215299 -30.864885 207.38506 -23.031788 0 928900 -23.03309 -23.03309 -5.2231992 2.5003438 -35.501699 17.331758 -23.03309 0 929000 -23.033181 -23.033181 0.19182019 1.6538559 -0.50439483 -0.57400053 -23.033181 0 929100 -23.033182 -23.033182 0.060851205 0.10161594 0.1141049 -0.033167227 -23.033182 0 929200 -23.033182 -23.033182 0.013243155 0.034396548 0.024912148 -0.019579232 -23.033182 0 929300 -23.033182 -23.033182 -8.3626916e-05 -0.00048653373 -0.00034727064 0.00058292362 -23.033182 0 929400 -23.033182 -23.033182 -9.8390746e-05 2.2730668e-05 0.00016346693 -0.00048136983 -23.033182 0 929500 -23.033182 -23.033182 0.00029216604 0.0001703932 0.00023875724 0.00046734768 -23.033182 0 929502 -23.033182 -23.033182 -0.00012638343 -9.4843533e-05 -0.00011213619 -0.00017217058 -23.033182 0 Loop time of 1.06873 on 1 procs for 635 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 = -23.0317881433 -23.0331816635 -23.0331816635 Force two-norm initial, final = 0.232092 2.48336e-07 Force max component initial, final = 0.214471 1.78034e-07 Final line search alpha, max atom move = 1 1.78034e-07 Iterations, force evaluations = 635 1269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85826 | 0.85826 | 0.85826 | 0.0 | 80.31 Neigh | 0.060882 | 0.060882 | 0.060882 | 0.0 | 5.70 Comm | 0.038334 | 0.038334 | 0.038334 | 0.0 | 3.59 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.07 Other | | 0.1103 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 929502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929502 -23.013428 -23.013428 94.929361 34.74734 -20.047777 270.08852 -23.013428 0 929600 -23.015612 -23.015612 -1.9358742 -2.9776028 -2.0263054 -0.80371435 -23.015612 0 929700 -23.015631 -23.015631 -0.77389442 -0.48877347 -1.306669 -0.52624078 -23.015631 0 929800 -23.015631 -23.015631 0.026910877 0.001791683 -0.11243508 0.19137602 -23.015631 0 929900 -23.015631 -23.015631 0.0037170595 0.031405684 -0.013922294 -0.0063322113 -23.015631 0 930000 -23.015631 -23.015631 0.00011316983 -0.0016846866 0.00098252105 0.001041675 -23.015631 0 930100 -23.015631 -23.015631 0.0001681399 6.0514336e-05 0.00022287872 0.00022102665 -23.015631 0 930200 -23.015631 -23.015631 3.1994364e-06 4.5685479e-05 -1.8435757e-05 -1.7651413e-05 -23.015631 0 930300 -23.015631 -23.015631 1.2990595e-06 2.2436606e-06 5.4269844e-07 1.1108193e-06 -23.015631 0 930355 -23.015631 -23.015631 -2.4338119e-10 -2.0526961e-10 9.8682193e-10 -1.5116959e-09 -23.015631 0 Loop time of 2.26375 on 1 procs for 853 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 = -23.0134282128 -23.0156313033 -23.0156313033 Force two-norm initial, final = 0.295125 3.76103e-12 Force max component initial, final = 0.279433 1.56382e-12 Final line search alpha, max atom move = 1 1.56382e-12 Iterations, force evaluations = 853 1705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9011 | 1.9011 | 1.9011 | 0.0 | 83.98 Neigh | 0.051837 | 0.051837 | 0.051837 | 0.0 | 2.29 Comm | 0.081875 | 0.081875 | 0.081875 | 0.0 | 3.62 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.05 Other | | 0.2277 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 48 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 : 930355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930355 -22.994345 -22.994345 102.46429 20.827254 -11.654509 298.22012 -22.994345 0 930400 -22.996811 -22.996811 -1.2382213 -8.7022916 6.4674487 -1.4798209 -22.996811 0 930500 -22.996943 -22.996943 -0.12979112 -0.30688016 -0.59970261 0.51720941 -22.996943 0 930600 -22.996944 -22.996944 0.025990574 -0.49528581 0.31568478 0.25757275 -22.996944 0 930700 -22.996944 -22.996944 0.11910064 0.081022933 0.24299436 0.03328464 -22.996944 0 930800 -22.996944 -22.996944 0.021806 0.023923589 0.014420528 0.027073882 -22.996944 0 930872 -22.996944 -22.996944 0.00021633342 -6.8605021e-05 0.00022885495 0.00048875033 -22.996944 0 Loop time of 1.31619 on 1 procs for 517 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 = -22.9943453063 -22.9969440995 -22.9969440995 Force two-norm initial, final = 0.323467 8.07245e-07 Force max component initial, final = 0.308702 5.05882e-07 Final line search alpha, max atom move = 1 5.05882e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0594 | 1.0594 | 1.0594 | 0.0 | 80.49 Neigh | 0.085265 | 0.085265 | 0.085265 | 0.0 | 6.48 Comm | 0.033201 | 0.033201 | 0.033201 | 0.0 | 2.52 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.05 Other | | 0.1376 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 930872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930872 -22.976111 -22.976111 101.11048 7.8291684 -5.7354104 301.23769 -22.976111 0 930900 -22.978512 -22.978512 17.08807 24.258573 19.836648 7.1689897 -22.978512 0 931000 -22.978695 -22.978695 -3.050432 -1.7933456 -5.8074412 -1.5505091 -22.978695 0 931100 -22.978698 -22.978698 -1.2276737 -0.87241784 -1.3152917 -1.4953116 -22.978698 0 931200 -22.978698 -22.978698 0.14364323 0.48719855 0.11107958 -0.16734846 -22.978698 0 931300 -22.978699 -22.978699 -0.039440334 -0.010065034 -0.07382646 -0.034429508 -22.978699 0 931400 -22.978699 -22.978699 -0.00031165272 -0.00054016048 -4.2585801e-05 -0.00035221188 -22.978699 0 931500 -22.978699 -22.978699 -2.9930891e-05 -4.6023363e-05 -1.9270402e-05 -2.4498906e-05 -22.978699 0 931578 -22.978699 -22.978699 4.2892531e-09 7.2366697e-09 2.1377977e-08 -1.5746888e-08 -22.978699 0 Loop time of 1.26949 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 = linesearch alpha is zero Energy initial, next-to-last, final = -22.9761113124 -22.9786985103 -22.9786985103 Force two-norm initial, final = 0.325682 1.07832e-09 Force max component initial, final = 0.312011 2.82024e-10 Final line search alpha, max atom move = 0.5 1.41012e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0442 | 1.0442 | 1.0442 | 0.0 | 82.26 Neigh | 0.050263 | 0.050263 | 0.050263 | 0.0 | 3.96 Comm | 0.042529 | 0.042529 | 0.042529 | 0.0 | 3.35 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.06 Other | | 0.1315 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 931578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931578 -22.959551 -22.959551 94.336728 -0.53732882 -2.0577817 285.6053 -22.959551 0 931600 -22.961642 -22.961642 -4.1052487 21.101981 -14.738601 -18.679126 -22.961642 0 931700 -22.961847 -22.961847 -0.29368443 -0.32663845 -0.38179521 -0.17261962 -22.961847 0 931800 -22.961847 -22.961847 -0.049790274 -0.25492736 0.20334496 -0.097788418 -22.961847 0 931900 -22.961847 -22.961847 -0.0074111854 0.042840624 -0.038493429 -0.026580751 -22.961847 0 932000 -22.961847 -22.961847 -0.062856415 -0.0369655 -0.10325886 -0.048344889 -22.961847 0 932081 -22.961847 -22.961847 2.5927558e-05 0.00010929391 5.9220398e-05 -9.073163e-05 -22.961847 0 Loop time of 1.02527 on 1 procs for 503 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9595514845 -22.9618474835 -22.9618474835 Force two-norm initial, final = 0.308439 4.06477e-07 Force max component initial, final = 0.296002 1.13352e-07 Final line search alpha, max atom move = 0.5 5.6676e-08 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84873 | 0.84873 | 0.84873 | 0.0 | 82.78 Neigh | 0.02986 | 0.02986 | 0.02986 | 0.0 | 2.91 Comm | 0.031105 | 0.031105 | 0.031105 | 0.0 | 3.03 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.06 Other | | 0.1148 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 27 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932081 -22.944936 -22.944936 84.420368 -6.5059881 -0.5635713 260.33066 -22.944936 0 932100 -22.946599 -22.946599 -56.20534 -49.688532 -96.397986 -22.529502 -22.946599 0 932200 -22.946832 -22.946832 0.51909369 -1.358772 1.2642997 1.6517533 -22.946832 0 932300 -22.946833 -22.946833 -0.49065501 -0.46324866 -1.1032976 0.094581181 -22.946833 0 932400 -22.946834 -22.946834 0.46158798 1.1248065 0.12277671 0.13718073 -22.946834 0 932500 -22.946834 -22.946834 -0.0060610713 -0.0070833126 -0.081814372 0.070714471 -22.946834 0 932600 -22.946834 -22.946834 -0.00042956803 0.0013809972 0.0011230131 -0.0037927143 -22.946834 0 932700 -22.946834 -22.946834 1.6492228e-05 -2.3377133e-05 1.2857587e-05 5.999623e-05 -22.946834 0 932787 -22.946834 -22.946834 -9.4458858e-08 -2.7834572e-10 -1.6124181e-07 -1.2185642e-07 -22.946834 0 Loop time of 1.17547 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9449357047 -22.9468341025 -22.9468341025 Force two-norm initial, final = 0.280995 8.90374e-10 Force max component initial, final = 0.269968 1.80494e-10 Final line search alpha, max atom move = 0.5 9.0247e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96389 | 0.96389 | 0.96389 | 0.0 | 82.00 Neigh | 0.044425 | 0.044425 | 0.044425 | 0.0 | 3.78 Comm | 0.042505 | 0.042505 | 0.042505 | 0.0 | 3.62 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.06 Other | | 0.1237 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59662 ave 59662 max 59662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59662 Ave neighs/atom = 514.328 Neighbor list builds = 39 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932787 -22.949106 -22.949106 -12.093497 -3.5311164 3.5419066 -36.29128 -22.949106 0 932800 -22.949141 -22.949141 2.126575 0.39747933 2.5090238 3.4732218 -22.949141 0 932900 -22.949148 -22.949148 -0.47502244 -1.7327592 0.57131122 -0.26361938 -22.949148 0 933000 -22.949149 -22.949149 0.49850135 0.90822551 -0.06972245 0.65700097 -22.949149 0 933100 -22.949149 -22.949149 -0.16667924 -0.18760504 -0.026025996 -0.2864067 -22.949149 0 933200 -22.949149 -22.949149 -0.038483629 -0.014113786 -0.063663153 -0.037673949 -22.949149 0 933300 -22.949149 -22.949149 -0.00013224575 -0.00013611584 -0.00014686741 -0.000113754 -22.949149 0 933386 -22.949149 -22.949149 7.683048e-08 1.7898237e-08 7.9594162e-08 1.3299904e-07 -22.949149 0 Loop time of 0.978619 on 1 procs for 599 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9491057937 -22.9491488007 -22.9491488007 Force two-norm initial, final = 0.0394722 2.56969e-10 Force max component initial, final = 0.0376561 1.38001e-10 Final line search alpha, max atom move = 0.5 6.90004e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81698 | 0.81698 | 0.81698 | 0.0 | 83.48 Neigh | 0.010241 | 0.010241 | 0.010241 | 0.0 | 1.05 Comm | 0.034295 | 0.034295 | 0.034295 | 0.0 | 3.50 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.07 Other | | 0.1163 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59606 ave 59606 max 59606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59606 Ave neighs/atom = 513.845 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 : 933386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933386 -22.934686 -22.934686 73.729177 -8.7775872 1.1183261 228.84679 -22.934686 0 933400 -22.935915 -22.935915 -58.587508 -33.273243 -121.37997 -21.109308 -22.935915 0 933500 -22.93615 -22.93615 -0.06605848 0.21618709 -0.45589998 0.041537451 -22.93615 0 933600 -22.936152 -22.936152 -0.30929674 -0.087627593 -0.562315 -0.27794764 -22.936152 0 933700 -22.936152 -22.936152 -0.06233351 -0.24820267 -0.047855059 0.1090572 -22.936152 0 933800 -22.936152 -22.936152 0.093811722 0.12547964 0.21262745 -0.056671925 -22.936152 0 933900 -22.936152 -22.936152 -5.7195296e-05 -0.00013228207 -0.00014304574 0.00010374192 -22.936152 0 933914 -22.936152 -22.936152 4.6843095e-05 8.698671e-05 7.9764674e-05 -2.6222098e-05 -22.936152 0 Loop time of 1.50298 on 1 procs for 528 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9346857388 -22.9361521955 -22.9361521955 Force two-norm initial, final = 0.246948 3.95311e-07 Force max component initial, final = 0.237432 9.05888e-08 Final line search alpha, max atom move = 0.5 4.52944e-08 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3023 | 1.3023 | 1.3023 | 0.0 | 86.65 Neigh | 0.041056 | 0.041056 | 0.041056 | 0.0 | 2.73 Comm | 0.03369 | 0.03369 | 0.03369 | 0.0 | 2.24 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.03 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.04 Other | | 0.1249 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59577 ave 59577 max 59577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59577 Ave neighs/atom = 513.595 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 : 933914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933914 -22.924063 -22.924063 61.611246 -11.587267 1.2618551 195.15915 -22.924063 0 934000 -22.925136 -22.925136 -0.579515 -0.47815797 -1.1447422 -0.11564485 -22.925136 0 934100 -22.925142 -22.925142 0.10613732 0.049643345 0.28603698 -0.017268361 -22.925142 0 934200 -22.925143 -22.925143 0.00069110249 0.11518601 0.028033492 -0.1411462 -22.925143 0 934300 -22.925143 -22.925143 0.0013101244 0.00073875587 0.0017347241 0.0014568934 -22.925143 0 934400 -22.925143 -22.925143 4.9418703e-05 -0.00030276417 0.00052743595 -7.6415675e-05 -22.925143 0 934464 -22.925143 -22.925143 3.5208855e-05 4.0452089e-05 2.4981002e-05 4.0193473e-05 -22.925143 0 Loop time of 1.04913 on 1 procs for 550 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 = -22.9240631751 -22.9251426365 -22.9251426365 Force two-norm initial, final = 0.210768 7.41788e-08 Force max component initial, final = 0.202583 4.20114e-08 Final line search alpha, max atom move = 1 4.20114e-08 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87954 | 0.87954 | 0.87954 | 0.0 | 83.83 Neigh | 0.029605 | 0.029605 | 0.029605 | 0.0 | 2.82 Comm | 0.044537 | 0.044537 | 0.044537 | 0.0 | 4.25 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.06 Other | | 0.09466 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 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 : 934464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934464 -22.915314 -22.915314 50.798585 -11.81615 2.1067296 162.10517 -22.915314 0 934500 -22.916029 -22.916029 0.81866335 5.4741624 0.97798283 -3.9961552 -22.916029 0 934600 -22.916066 -22.916066 0.13803735 0.72776926 -0.60596063 0.29230342 -22.916066 0 934700 -22.916067 -22.916067 0.01874341 0.27590006 -0.17419022 -0.04547961 -22.916067 0 934800 -22.916067 -22.916067 0.034014632 -0.07743047 0.19286178 -0.013387418 -22.916067 0 934900 -22.916067 -22.916067 0.00023679484 -8.4506872e-05 -0.00052512284 0.0013200142 -22.916067 0 935000 -22.916067 -22.916067 1.0139929e-06 -6.0203933e-07 -2.7974229e-06 6.441441e-06 -22.916067 0 935100 -22.916067 -22.916067 1.7689081e-08 7.5620562e-08 -7.6750865e-08 5.4197546e-08 -22.916067 0 935152 -22.916067 -22.916067 -1.1424257e-09 2.8990464e-09 1.5304171e-08 -2.1630494e-08 -22.916067 0 Loop time of 1.66581 on 1 procs for 688 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 = -22.9153141522 -22.9160665612 -22.9160665612 Force two-norm initial, final = 0.175166 4.04643e-11 Force max component initial, final = 0.168345 2.24632e-11 Final line search alpha, max atom move = 1 2.24632e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3645 | 1.3645 | 1.3645 | 0.0 | 81.91 Neigh | 0.036555 | 0.036555 | 0.036555 | 0.0 | 2.19 Comm | 0.059998 | 0.059998 | 0.059998 | 0.0 | 3.60 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.05 Other | | 0.2037 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 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 : 935152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935152 -22.908348 -22.908348 40.438025 -10.099202 1.6772063 129.73607 -22.908348 0 935200 -22.908815 -22.908815 -0.99290875 -0.98655618 -1.6786293 -0.31354077 -22.908815 0 935300 -22.908835 -22.908835 0.049304861 0.006486255 0.071303914 0.070124414 -22.908835 0 935400 -22.908835 -22.908835 0.10695791 0.10475561 -0.038022689 0.25414082 -22.908835 0 935500 -22.908835 -22.908835 0.01368591 -0.0019982697 0.013245029 0.029810969 -22.908835 0 935600 -22.908835 -22.908835 -0.01678967 -0.01616632 -0.030391375 -0.0038113162 -22.908835 0 935700 -22.908835 -22.908835 0.00013784245 0.00027353858 -0.0018921494 0.0020321382 -22.908835 0 935777 -22.908835 -22.908835 -9.8450622e-06 -6.9528485e-05 0.00020128719 -0.00016129389 -22.908835 0 Loop time of 1.32169 on 1 procs for 625 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 = -22.9083477529 -22.9088354578 -22.9088354578 Force two-norm initial, final = 0.140187 2.78754e-07 Force max component initial, final = 0.134781 2.09171e-07 Final line search alpha, max atom move = 1 2.09171e-07 Iterations, force evaluations = 625 1249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0757 | 1.0757 | 1.0757 | 0.0 | 81.39 Neigh | 0.019114 | 0.019114 | 0.019114 | 0.0 | 1.45 Comm | 0.056007 | 0.056007 | 0.056007 | 0.0 | 4.24 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.06 Other | | 0.1699 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59484 ave 59484 max 59484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59484 Ave neighs/atom = 512.793 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 : 935777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935777 -22.903088 -22.903088 29.131617 -10.04881 0.69289798 96.750763 -22.903088 0 935800 -22.903339 -22.903339 -0.5266463 0.29183179 -0.39350185 -1.4782688 -22.903339 0 935900 -22.903368 -22.903368 -0.072464864 0.0033737792 0.19325448 -0.41402286 -22.903368 0 936000 -22.903368 -22.903368 -0.0078699635 0.033674441 -0.0048125622 -0.05247177 -22.903368 0 936100 -22.903368 -22.903368 -0.0021504181 -0.0015128222 -0.0013296018 -0.0036088304 -22.903368 0 936200 -22.903368 -22.903368 -1.4479976e-05 -6.0204894e-06 6.1639842e-06 -4.3583423e-05 -22.903368 0 936300 -22.903368 -22.903368 -2.8326621e-06 4.97442e-06 -9.5575761e-06 -3.9148301e-06 -22.903368 0 936368 -22.903368 -22.903368 -1.1890719e-07 -2.9791557e-08 -1.9170835e-07 -1.3522165e-07 -22.903368 0 Loop time of 1.59007 on 1 procs for 591 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 = -22.9030879188 -22.9033677879 -22.9033677879 Force two-norm initial, final = 0.104827 2.93444e-10 Force max component initial, final = 0.100544 1.99265e-10 Final line search alpha, max atom move = 1 1.99265e-10 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2808 | 1.2808 | 1.2808 | 0.0 | 80.55 Neigh | 0.021485 | 0.021485 | 0.021485 | 0.0 | 1.35 Comm | 0.083006 | 0.083006 | 0.083006 | 0.0 | 5.22 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.04 Other | | 0.2039 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59516 ave 59516 max 59516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59516 Ave neighs/atom = 513.069 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 : 936368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936368 -22.899454 -22.899454 20.317098 -6.4276805 0.07888886 67.300085 -22.899454 0 936400 -22.899579 -22.899579 -2.646535 4.8895898 -6.5331478 -6.2960471 -22.899579 0 936500 -22.89959 -22.89959 -0.29579755 -0.13121588 -0.3941668 -0.36200997 -22.89959 0 936600 -22.89959 -22.89959 -0.018107013 0.055497564 -0.050189197 -0.059629405 -22.89959 0 936700 -22.89959 -22.89959 -0.0039502066 0.0018733714 -0.00285114 -0.010872851 -22.89959 0 936800 -22.89959 -22.89959 -9.5656923e-05 -0.00013494534 -0.00012565949 -2.6365946e-05 -22.89959 0 936900 -22.89959 -22.89959 -0.00011871795 -4.4835906e-05 1.7372071e-05 -0.00032869002 -22.89959 0 937000 -22.89959 -22.89959 1.9184812e-05 3.8035231e-05 4.7826251e-05 -2.8307047e-05 -22.89959 0 937001 -22.89959 -22.89959 -6.2885576e-05 -4.3801536e-05 -3.8287299e-05 -0.00010656789 -22.89959 0 Loop time of 1.42845 on 1 procs for 633 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 = -22.8994541542 -22.8995896713 -22.8995896713 Force two-norm initial, final = 0.0728075 1.28237e-07 Force max component initial, final = 0.0699548 1.10772e-07 Final line search alpha, max atom move = 1 1.10772e-07 Iterations, force evaluations = 633 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.232 | 1.232 | 1.232 | 0.0 | 86.24 Neigh | 0.027841 | 0.027841 | 0.027841 | 0.0 | 1.95 Comm | 0.034985 | 0.034985 | 0.034985 | 0.0 | 2.45 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.05 Other | | 0.1327 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59524 ave 59524 max 59524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59524 Ave neighs/atom = 513.138 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 : 937001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937001 -22.897391 -22.897391 11.407104 -3.6744467 0.46299851 37.432761 -22.897391 0 937100 -22.897434 -22.897434 0.055520377 0.10053322 0.040784017 0.025243893 -22.897434 0 937200 -22.897434 -22.897434 0.011225257 0.0092336049 0.012995838 0.011446328 -22.897434 0 937300 -22.897434 -22.897434 -0.00038432412 -0.00035048621 0.00027548597 -0.0010779721 -22.897434 0 937400 -22.897434 -22.897434 8.6204335e-05 0.00061293981 6.4885277e-06 -0.00036081533 -22.897434 0 937500 -22.897434 -22.897434 8.198187e-06 8.7115362e-07 2.5037261e-05 -1.3138535e-06 -22.897434 0 937520 -22.897434 -22.897434 2.8191992e-06 7.3539579e-06 1.7026257e-06 -5.9898593e-07 -22.897434 0 Loop time of 1.60316 on 1 procs for 519 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 = -22.8973907936 -22.8974344183 -22.8974344183 Force two-norm initial, final = 0.0405484 9.37358e-09 Force max component initial, final = 0.0389156 7.64605e-09 Final line search alpha, max atom move = 1 7.64605e-09 Iterations, force evaluations = 519 1037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3014 | 1.3014 | 1.3014 | 0.0 | 81.18 Neigh | 0.020343 | 0.020343 | 0.020343 | 0.0 | 1.27 Comm | 0.06598 | 0.06598 | 0.06598 | 0.0 | 4.12 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.04 Other | | 0.2147 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59544 ave 59544 max 59544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59544 Ave neighs/atom = 513.31 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937520 -22.896881 -22.896881 3.8914179 0.83843836 0.77789721 10.057918 -22.896881 0 937600 -22.896884 -22.896884 -0.06855294 -0.029113274 -0.11236815 -0.064177396 -22.896884 0 937700 -22.896884 -22.896884 1.1128124e-05 5.3089817e-05 7.8209193e-05 -9.7914636e-05 -22.896884 0 937800 -22.896884 -22.896884 -1.200517e-05 -1.7831859e-05 -1.964275e-05 1.4590981e-06 -22.896884 0 937867 -22.896884 -22.896884 3.5345506e-07 2.7208767e-07 3.5537796e-07 4.3289956e-07 -22.896884 0 Loop time of 0.593 on 1 procs for 347 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 = -22.8968806689 -22.8968837607 -22.8968837607 Force two-norm initial, final = 0.0108903 7.00625e-10 Force max component initial, final = 0.0104573 4.50094e-10 Final line search alpha, max atom move = 1 4.50094e-10 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5195 | 0.5195 | 0.5195 | 0.0 | 87.61 Neigh | 0.0046241 | 0.0046241 | 0.0046241 | 0.0 | 0.78 Comm | 0.017819 | 0.017819 | 0.017819 | 0.0 | 3.00 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.06 Other | | 0.05065 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 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 : 937867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937867 -22.897918 -22.897918 -5.341128 1.6941769 -0.56479011 -17.152771 -22.897918 0 937900 -22.897927 -22.897927 -2.2994634 -2.9825203 -2.8252673 -1.0906026 -22.897927 0 938000 -22.897927 -22.897927 -0.11485412 -0.26623784 0.059988587 -0.1383131 -22.897927 0 938100 -22.897927 -22.897927 -0.02633414 -0.055504792 -0.11593902 0.092441394 -22.897927 0 938200 -22.897927 -22.897927 -0.013377218 0.013239166 -0.0085747619 -0.044796059 -22.897927 0 938281 -22.897927 -22.897927 -1.0810383e-05 4.5163616e-05 -3.8378408e-05 -3.9216358e-05 -22.897927 0 Loop time of 1.50152 on 1 procs for 414 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.8979176369 -22.8979274135 -22.8979274135 Force two-norm initial, final = 0.0186149 8.63934e-07 Force max component initial, final = 0.0178345 1.67657e-07 Final line search alpha, max atom move = 0.5 8.38285e-08 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3147 | 1.3147 | 1.3147 | 0.0 | 87.56 Neigh | 0.017556 | 0.017556 | 0.017556 | 0.0 | 1.17 Comm | 0.042676 | 0.042676 | 0.042676 | 0.0 | 2.84 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.04 Other | | 0.1259 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59541 ave 59541 max 59541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59541 Ave neighs/atom = 513.284 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938281 -22.9005 -22.9005 -13.832346 3.9885872 -0.6602093 -44.825415 -22.9005 0 938300 -22.900555 -22.900555 4.7604334 10.248144 0.92465309 3.1085037 -22.900555 0 938400 -22.900565 -22.900565 0.2958246 0.24605465 0.25902398 0.38239517 -22.900565 0 938500 -22.900565 -22.900565 0.012145492 0.018285392 -0.0044630667 0.022614151 -22.900565 0 938600 -22.900565 -22.900565 0.0026640911 0.0023706166 0.0017902392 0.0038314175 -22.900565 0 938661 -22.900565 -22.900565 -2.0409827e-05 -3.1991118e-05 -3.53163e-05 6.0779375e-06 -22.900565 0 Loop time of 1.04171 on 1 procs for 380 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9005004733 -22.9005647816 -22.9005647816 Force two-norm initial, final = 0.0484542 1.69349e-07 Force max component initial, final = 0.0466049 3.67144e-08 Final line search alpha, max atom move = 0.5 1.83572e-08 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89124 | 0.89124 | 0.89124 | 0.0 | 85.56 Neigh | 0.023238 | 0.023238 | 0.023238 | 0.0 | 2.23 Comm | 0.021276 | 0.021276 | 0.021276 | 0.0 | 2.04 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.04 Other | | 0.1054 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59541 ave 59541 max 59541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59541 Ave neighs/atom = 513.284 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938661 -22.904672 -22.904672 -22.06178 5.6246691 -0.56160914 -71.248401 -22.904672 0 938700 -22.904829 -22.904829 -1.4172884 -4.4200131 -3.0103514 3.1784992 -22.904829 0 938800 -22.904838 -22.904838 0.51552278 0.039902167 1.4358216 0.070844578 -22.904838 0 938900 -22.904838 -22.904838 -0.23367834 -0.091143039 -0.22588056 -0.38401142 -22.904838 0 939000 -22.904838 -22.904838 -0.065658178 -0.035781214 -0.17934831 0.018154991 -22.904838 0 939100 -22.904838 -22.904838 -0.038619565 -0.11031891 -0.017459571 0.011919786 -22.904838 0 939200 -22.904838 -22.904838 0.0023583733 0.021412759 -0.021362202 0.0070245635 -22.904838 0 939300 -22.904838 -22.904838 0.000625778 0.0025983326 0.0015805717 -0.0023015703 -22.904838 0 939323 -22.904838 -22.904838 -0.0015769719 -5.2435946e-05 -0.004155623 -0.00052285659 -22.904838 0 Loop time of 1.1392 on 1 procs for 662 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 = -22.9046722925 -22.9048380577 -22.9048380577 Force two-norm initial, final = 0.0769583 4.63097e-06 Force max component initial, final = 0.0740681 4.31935e-06 Final line search alpha, max atom move = 1 4.31935e-06 Iterations, force evaluations = 662 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95673 | 0.95673 | 0.95673 | 0.0 | 83.98 Neigh | 0.015303 | 0.015303 | 0.015303 | 0.0 | 1.34 Comm | 0.037668 | 0.037668 | 0.037668 | 0.0 | 3.31 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.07 Other | | 0.1286 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59533 ave 59533 max 59533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59533 Ave neighs/atom = 513.216 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 : 939323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939323 -22.9105 -22.9105 -30.280545 7.9294311 -1.5032142 -97.267853 -22.9105 0 939400 -22.910813 -22.910813 -0.25072183 0.17885382 -0.6109776 -0.32004172 -22.910813 0 939500 -22.910815 -22.910815 0.011253805 0.0056220286 0.0036031424 0.024536244 -22.910815 0 939600 -22.910815 -22.910815 0.010299591 0.012987011 0.0087786499 0.0091331133 -22.910815 0 939700 -22.910815 -22.910815 -3.7757813e-05 -5.9536054e-05 -5.2912872e-06 -4.8446098e-05 -22.910815 0 939748 -22.910815 -22.910815 -1.7762418e-05 -5.0269731e-06 -3.911946e-05 -9.1408192e-06 -22.910815 0 Loop time of 0.843526 on 1 procs for 425 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 = -22.9104996369 -22.9108150434 -22.9108150434 Force two-norm initial, final = 0.105105 4.349e-08 Force max component initial, final = 0.101098 4.06507e-08 Final line search alpha, max atom move = 1 4.06507e-08 Iterations, force evaluations = 425 849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71083 | 0.71083 | 0.71083 | 0.0 | 84.27 Neigh | 0.016754 | 0.016754 | 0.016754 | 0.0 | 1.99 Comm | 0.024962 | 0.024962 | 0.024962 | 0.0 | 2.96 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.06 Other | | 0.09035 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59477 ave 59477 max 59477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59477 Ave neighs/atom = 512.733 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 : 939748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939748 -22.918064 -22.918064 -37.980847 9.489448 -1.3402692 -122.09172 -22.918064 0 939800 -22.918563 -22.918563 -4.027242 9.6757231 -9.9247507 -11.832698 -22.918563 0 939900 -22.918575 -22.918575 -0.41338996 -1.1464717 0.89455294 -0.98825117 -22.918575 0 940000 -22.918576 -22.918576 -0.16016797 0.56341823 -0.81660762 -0.22731452 -22.918576 0 940100 -22.918576 -22.918576 -0.047553216 -0.07816195 -0.062457138 -0.0020405601 -22.918576 0 940200 -22.918576 -22.918576 -0.003880696 0.0071116321 0.013423928 -0.032177648 -22.918576 0 940300 -22.918576 -22.918576 -0.001114035 -0.00038089351 -0.0022522084 -0.00070900326 -22.918576 0 940400 -22.918576 -22.918576 -5.6703784e-05 -7.7825207e-05 7.7595797e-06 -0.00010004572 -22.918576 0 940500 -22.918576 -22.918576 -1.0050195e-07 -1.352679e-07 -5.7316906e-08 -1.0892106e-07 -22.918576 0 940600 -22.918576 -22.918576 -1.2350354e-07 -2.4340429e-07 3.0944302e-08 -1.5805063e-07 -22.918576 0 940602 -22.918576 -22.918576 -1.4090834e-09 4.9558495e-09 -7.1226445e-10 -8.4708353e-09 -22.918576 0 Loop time of 1.8256 on 1 procs for 854 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 = -22.9180644055 -22.91857618 -22.91857618 Force two-norm initial, final = 0.131959 2.94287e-11 Force max component initial, final = 0.126867 8.80214e-12 Final line search alpha, max atom move = 1 8.80214e-12 Iterations, force evaluations = 854 1707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5505 | 1.5505 | 1.5505 | 0.0 | 84.93 Neigh | 0.019187 | 0.019187 | 0.019187 | 0.0 | 1.05 Comm | 0.069785 | 0.069785 | 0.069785 | 0.0 | 3.82 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.06 Other | | 0.1848 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59461 ave 59461 max 59461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59461 Ave neighs/atom = 512.595 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 : 940602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940602 -22.927449 -22.927449 -46.938324 9.143472 -1.9974879 -147.96096 -22.927449 0 940700 -22.928209 -22.928209 -0.6460135 -0.74179021 -0.52902357 -0.66722671 -22.928209 0 940800 -22.92821 -22.92821 -0.0055137506 -0.75881665 0.00050748387 0.74176791 -22.92821 0 940900 -22.928211 -22.928211 -0.18703333 -0.13706693 -0.29744786 -0.1265852 -22.928211 0 941000 -22.928211 -22.928211 -0.0032290577 -0.0033607722 0.016677445 -0.023003846 -22.928211 0 941100 -22.928211 -22.928211 -0.00036049466 -0.0010990101 3.0294451e-06 1.4496651e-05 -22.928211 0 941200 -22.928211 -22.928211 -5.6090196e-06 -2.1902187e-05 -1.2138687e-05 1.7213815e-05 -22.928211 0 941300 -22.928211 -22.928211 -1.7093542e-07 -4.1540034e-07 -9.8157221e-09 -8.7590192e-08 -22.928211 0 941359 -22.928211 -22.928211 -4.8440223e-09 -2.7263787e-08 1.4421025e-08 -1.6893052e-09 -22.928211 0 Loop time of 1.46795 on 1 procs for 757 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 = -22.9274485245 -22.9282107684 -22.9282107684 Force two-norm initial, final = 0.159732 3.29508e-11 Force max component initial, final = 0.153698 2.83086e-11 Final line search alpha, max atom move = 1 2.83086e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2566 | 1.2566 | 1.2566 | 0.0 | 85.60 Neigh | 0.029988 | 0.029988 | 0.029988 | 0.0 | 2.04 Comm | 0.047187 | 0.047187 | 0.047187 | 0.0 | 3.21 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.06 Other | | 0.1331 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59477 ave 59477 max 59477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59477 Ave neighs/atom = 512.733 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 : 941359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941359 -22.938736 -22.938736 -54.935799 8.9208154 -1.6692148 -172.059 -22.938736 0 941400 -22.939719 -22.939719 -6.3482137 -10.059942 -3.9702995 -5.0143999 -22.939719 0 941500 -22.939791 -22.939791 0.043282145 0.14557872 0.067880061 -0.083612341 -22.939791 0 941600 -22.939792 -22.939792 -0.010672757 -0.0094677894 0.065175315 -0.087725797 -22.939792 0 941700 -22.939792 -22.939792 -0.010199135 0.0052165763 -0.021935403 -0.01387858 -22.939792 0 941790 -22.939792 -22.939792 -0.0029809875 -4.0337194e-05 -0.0039183227 -0.0049843027 -22.939792 0 Loop time of 1.07205 on 1 procs for 431 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 = -22.9387355236 -22.9397916506 -22.9397916506 Force two-norm initial, final = 0.185698 6.80953e-06 Force max component initial, final = 0.17866 5.17555e-06 Final line search alpha, max atom move = 1 5.17555e-06 Iterations, force evaluations = 431 861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86914 | 0.86914 | 0.86914 | 0.0 | 81.07 Neigh | 0.029185 | 0.029185 | 0.029185 | 0.0 | 2.72 Comm | 0.037385 | 0.037385 | 0.037385 | 0.0 | 3.49 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.05 Other | | 0.1357 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 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 : 941790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941790 -22.951971 -22.951971 -63.213296 6.7234534 -1.5938447 -194.7695 -22.951971 0 941800 -22.953017 -22.953017 -74.211762 -153.59888 -33.250933 -35.785472 -22.953017 0 941900 -22.95335 -22.95335 0.096087288 0.8894599 1.4917206 -2.0929186 -22.95335 0 942000 -22.953355 -22.953355 0.13725773 0.18057422 0.31468942 -0.083490436 -22.953355 0 942100 -22.953355 -22.953355 0.066161669 -0.096566631 0.027716842 0.2673348 -22.953355 0 942200 -22.953355 -22.953355 -0.00013506952 0.0085235919 -0.0031933754 -0.0057354251 -22.953355 0 942300 -22.953355 -22.953355 -0.00018000097 -0.00017127322 -0.00022877351 -0.00013995619 -22.953355 0 942400 -22.953355 -22.953355 -8.7482472e-06 1.6967193e-06 -1.5321349e-05 -1.2620111e-05 -22.953355 0 942500 -22.953355 -22.953355 -7.2434487e-07 -2.2542871e-06 1.8380391e-06 -1.7567867e-06 -22.953355 0 942526 -22.953355 -22.953355 -8.0768913e-07 -1.1384149e-07 1.8867128e-07 -2.4978972e-06 -22.953355 0 Loop time of 2.02678 on 1 procs for 736 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 = -22.9519710754 -22.9533552852 -22.9533552852 Force two-norm initial, final = 0.210126 2.67068e-09 Force max component initial, final = 0.202149 2.59257e-09 Final line search alpha, max atom move = 1 2.59257e-09 Iterations, force evaluations = 736 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5974 | 1.5974 | 1.5974 | 0.0 | 78.81 Neigh | 0.10908 | 0.10908 | 0.10908 | 0.0 | 5.38 Comm | 0.090738 | 0.090738 | 0.090738 | 0.0 | 4.48 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.04 Other | | 0.2286 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 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 : 942526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942526 -22.96713 -22.96713 -69.590152 4.7733712 0.23369635 -213.77752 -22.96713 0 942600 -22.96881 -22.96881 1.357316 0.95775122 4.5037559 -1.3895591 -22.96881 0 942700 -22.968836 -22.968836 0.32810475 -0.44439783 0.89015182 0.53856025 -22.968836 0 942800 -22.968837 -22.968837 0.39881988 0.84277836 0.29109131 0.062589967 -22.968837 0 942900 -22.968838 -22.968838 -0.085059214 -0.12867852 -0.11603973 -0.010459395 -22.968838 0 943000 -22.968838 -22.968838 0.10873185 0.15928379 0.21032426 -0.043412514 -22.968838 0 943100 -22.968838 -22.968838 -0.0003908845 0.0030220295 -0.0053543959 0.0011597128 -22.968838 0 943200 -22.968838 -22.968838 6.7395374e-06 1.092483e-05 1.1627911e-05 -2.334128e-06 -22.968838 0 943300 -22.968838 -22.968838 2.0799344e-06 6.6894866e-06 -4.6518636e-06 4.2021801e-06 -22.968838 0 943400 -22.968838 -22.968838 4.4333558e-06 1.8331717e-06 6.9936024e-06 4.4732934e-06 -22.968838 0 943500 -22.968838 -22.968838 3.2941796e-07 1.1613197e-06 -6.710091e-07 4.9794323e-07 -22.968838 0 943583 -22.968838 -22.968838 2.5601668e-09 -2.7559065e-08 2.3497426e-08 1.174214e-08 -22.968838 0 Loop time of 2.80215 on 1 procs for 1057 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9671301268 -22.9688384195 -22.9688384195 Force two-norm initial, final = 0.230687 3.97699e-10 Force max component initial, final = 0.221761 7.36072e-11 Final line search alpha, max atom move = 0.5 3.68036e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.365 | 2.365 | 2.365 | 0.0 | 84.40 Neigh | 0.066231 | 0.066231 | 0.066231 | 0.0 | 2.36 Comm | 0.095088 | 0.095088 | 0.095088 | 0.0 | 3.39 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.0013027 | 0.0013027 | 0.0013027 | 0.0 | 0.05 Other | | 0.2743 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 943583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943583 -22.983932 -22.983932 -76.370303 -1.1708654 0.70484009 -228.64488 -22.983932 0 943600 -22.985611 -22.985611 -4.3560911 -5.513908 2.9817665 -10.536132 -22.985611 0 943700 -22.985924 -22.985924 -3.133334 -2.3585722 -0.16210776 -6.879322 -22.985924 0 943800 -22.985929 -22.985929 -0.25153989 -0.15885858 -0.30598901 -0.2897721 -22.985929 0 943900 -22.985929 -22.985929 -0.062753567 -0.12525995 0.11053628 -0.17353703 -22.985929 0 944000 -22.985929 -22.985929 0.018600487 0.018835978 0.0081741035 0.028791379 -22.985929 0 944100 -22.985929 -22.985929 7.5398132e-05 -0.00016051349 -0.00017511577 0.00056182365 -22.985929 0 944200 -22.985929 -22.985929 -5.9504239e-06 -6.4673508e-05 1.6582379e-05 3.0239857e-05 -22.985929 0 944300 -22.985929 -22.985929 3.8170253e-07 3.0518913e-07 2.8439712e-07 5.5552134e-07 -22.985929 0 944400 -22.985929 -22.985929 2.3283694e-09 -4.7371159e-10 -2.3854153e-09 9.8442352e-09 -22.985929 0 944500 -22.985929 -22.985929 1.203199e-10 9.5414778e-11 2.8864574e-10 -2.3100829e-11 -22.985929 0 944510 -22.985929 -22.985929 -2.9996399e-11 -6.5199456e-10 5.975525e-11 5.0225011e-10 -22.985929 0 Loop time of 1.78984 on 1 procs for 927 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 = -22.9839321983 -22.985928776 -22.985928776 Force two-norm initial, final = 0.246748 9.46664e-13 Force max component initial, final = 0.23705 6.7548e-13 Final line search alpha, max atom move = 1 6.7548e-13 Iterations, force evaluations = 927 1853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5065 | 1.5065 | 1.5065 | 0.0 | 84.17 Neigh | 0.051873 | 0.051873 | 0.051873 | 0.0 | 2.90 Comm | 0.05376 | 0.05376 | 0.05376 | 0.0 | 3.00 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.06 Other | | 0.1764 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 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 : 944510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944510 -23.001815 -23.001815 -78.762273 -8.2731632 4.613186 -232.62684 -23.001815 0 944600 -23.003917 -23.003917 -6.5743327 -15.267016 -2.152573 -2.3034085 -23.003917 0 944700 -23.003927 -23.003927 -0.16589127 -0.070609469 -0.076482979 -0.35058135 -23.003927 0 944800 -23.003928 -23.003928 -0.24232957 -0.20377467 -0.19763971 -0.32557434 -23.003928 0 944900 -23.003928 -23.003928 0.0051815646 0.0022461368 0.0023786751 0.010919882 -23.003928 0 945000 -23.003928 -23.003928 0.00039834918 -0.002241204 -0.0016543891 0.0050906407 -23.003928 0 945057 -23.003928 -23.003928 4.4505004e-06 -1.1250382e-06 -6.930667e-06 2.1407206e-05 -23.003928 0 Loop time of 1.01348 on 1 procs for 547 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 = -23.001815167 -23.0039278245 -23.0039278245 Force two-norm initial, final = 0.251463 2.61631e-08 Force max component initial, final = 0.241034 2.21825e-08 Final line search alpha, max atom move = 1 2.21825e-08 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82697 | 0.82697 | 0.82697 | 0.0 | 81.60 Neigh | 0.052103 | 0.052103 | 0.052103 | 0.0 | 5.14 Comm | 0.036201 | 0.036201 | 0.036201 | 0.0 | 3.57 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.07 Other | | 0.0974 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 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 : 945057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945057 -23.019618 -23.019618 -76.834071 -17.698191 9.8461252 -222.65015 -23.019618 0 945100 -23.021498 -23.021498 16.890486 -3.3449549 16.086212 37.930202 -23.021498 0 945200 -23.021587 -23.021587 0.33638759 0.24734666 0.42152316 0.34029297 -23.021587 0 945300 -23.021588 -23.021588 0.041138488 0.017118399 0.081723014 0.024574051 -23.021588 0 945400 -23.021588 -23.021588 0.0012909191 -0.0035433044 0.0083998683 -0.00098380651 -23.021588 0 945492 -23.021588 -23.021588 -0.00041810669 0.0013304924 -0.0010924699 -0.0014923426 -23.021588 0 Loop time of 0.757227 on 1 procs for 435 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 = -23.0196175068 -23.021588234 -23.021588234 Force two-norm initial, final = 0.241598 2.80541e-06 Force max component initial, final = 0.230559 1.5455e-06 Final line search alpha, max atom move = 1 1.5455e-06 Iterations, force evaluations = 435 869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61496 | 0.61496 | 0.61496 | 0.0 | 81.21 Neigh | 0.040105 | 0.040105 | 0.040105 | 0.0 | 5.30 Comm | 0.026506 | 0.026506 | 0.026506 | 0.0 | 3.50 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.06 Other | | 0.07505 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 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 : 945492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945492 -23.035559 -23.035559 -68.072273 -29.152002 18.216436 -193.28125 -23.035559 0 945500 -23.036576 -23.036576 -0.16896445 37.679371 28.717832 -66.904096 -23.036576 0 945600 -23.03703 -23.03703 -0.15634469 -0.086066745 0.15433628 -0.53730361 -23.03703 0 945700 -23.037035 -23.037035 -0.14868049 0.043123946 0.11568095 -0.60484638 -23.037035 0 945800 -23.037035 -23.037035 0.19750711 -0.014672921 0.38658798 0.22060627 -23.037035 0 945887 -23.037035 -23.037035 -0.0026989357 -0.0070437064 0.00090631519 -0.0019594158 -23.037035 0 Loop time of 1.18299 on 1 procs for 395 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 = -23.0355590845 -23.0370349683 -23.0370349683 Force two-norm initial, final = 0.212027 7.96469e-06 Force max component initial, final = 0.200036 7.28613e-06 Final line search alpha, max atom move = 1 7.28613e-06 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90855 | 0.90855 | 0.90855 | 0.0 | 76.80 Neigh | 0.081456 | 0.081456 | 0.081456 | 0.0 | 6.89 Comm | 0.027804 | 0.027804 | 0.027804 | 0.0 | 2.35 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.04 Other | | 0.1646 | | | 13.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59850 ave 59850 max 59850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59850 Ave neighs/atom = 515.948 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 : 945887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945887 -23.047326 -23.047326 -48.721939 -39.046126 29.641261 -136.76095 -23.047326 0 945900 -23.047933 -23.047933 -15.969946 4.6489669 -41.650113 -10.908692 -23.047933 0 946000 -23.048067 -23.048067 0.27081938 1.4251014 -1.6073403 0.99469703 -23.048067 0 946100 -23.048072 -23.048072 -0.69875856 -0.53676103 -0.91938492 -0.64012973 -23.048072 0 946200 -23.048072 -23.048072 0.017464932 0.02097412 0.02094085 0.010479827 -23.048072 0 946300 -23.048072 -23.048072 -0.0081406805 -0.008284507 -0.0083126587 -0.007824876 -23.048072 0 946400 -23.048072 -23.048072 -0.00067254886 -0.0006588394 -0.00078567783 -0.00057312936 -23.048072 0 946500 -23.048072 -23.048072 -6.5555185e-05 -7.4920348e-05 -8.4235479e-05 -3.7509728e-05 -23.048072 0 946593 -23.048072 -23.048072 -9.8732684e-08 5.3390324e-07 1.3659417e-06 -2.196043e-06 -23.048072 0 Loop time of 2.16945 on 1 procs for 706 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0473257362 -23.0480718756 -23.0480718756 Force two-norm initial, final = 0.156599 3.37968e-08 Force max component initial, final = 0.141475 8.05245e-09 Final line search alpha, max atom move = 0.5 4.02622e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8201 | 1.8201 | 1.8201 | 0.0 | 83.90 Neigh | 0.048485 | 0.048485 | 0.048485 | 0.0 | 2.23 Comm | 0.097815 | 0.097815 | 0.097815 | 0.0 | 4.51 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.04 Other | | 0.202 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 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 : 946593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946593 -23.052989 -23.052989 -26.014353 -49.792229 39.523081 -67.77391 -23.052989 0 946600 -23.053105 -23.053105 -5.4627522 1.8008786 -4.7120506 -13.477085 -23.053105 0 946700 -23.053157 -23.053157 -0.90814892 0.10752376 -0.71505929 -2.1169112 -23.053157 0 946800 -23.053157 -23.053157 -0.065393998 -0.23141327 0.01849697 0.016734307 -23.053157 0 946900 -23.053157 -23.053157 -0.01874157 -0.026773255 0.0047732968 -0.034224751 -23.053157 0 947000 -23.053157 -23.053157 0.0014330108 0.00081799859 0.0012083188 0.0022727151 -23.053157 0 947100 -23.053157 -23.053157 0.00071251209 0.00067649219 0.00066776927 0.00079327482 -23.053157 0 947200 -23.053157 -23.053157 8.7703348e-07 1.6512719e-06 -1.0402658e-07 1.0838551e-06 -23.053157 0 947300 -23.053157 -23.053157 -1.4377333e-08 1.8809858e-07 -7.5051254e-08 -1.5617933e-07 -23.053157 0 947331 -23.053157 -23.053157 -1.6461427e-09 5.5869017e-09 -9.7943644e-09 -7.3096544e-10 -23.053157 0 Loop time of 1.21679 on 1 procs for 738 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 = -23.0529885504 -23.0531572577 -23.0531572577 Force two-norm initial, final = 0.0983091 1.47667e-11 Force max component initial, final = 0.0700879 1.01252e-11 Final line search alpha, max atom move = 1 1.01252e-11 Iterations, force evaluations = 738 1475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0297 | 1.0297 | 1.0297 | 0.0 | 84.63 Neigh | 0.018169 | 0.018169 | 0.018169 | 0.0 | 1.49 Comm | 0.042132 | 0.042132 | 0.042132 | 0.0 | 3.46 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.07 Other | | 0.1257 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 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 : 947331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947331 -23.052192 -23.052192 4.4742812 -50.009236 49.281628 14.150452 -23.052192 0 947400 -23.05221 -23.05221 0.41532537 0.4822116 0.17820849 0.58555602 -23.05221 0 947500 -23.05221 -23.05221 0.0080362387 -0.0069289111 -0.00063615954 0.031673787 -23.05221 0 947600 -23.05221 -23.05221 0.00093490827 0.00023241654 -6.4402761e-05 0.002636711 -23.05221 0 947700 -23.05221 -23.05221 0.00018498727 1.86336e-05 0.00033319969 0.00020312852 -23.05221 0 947800 -23.05221 -23.05221 1.3157157e-06 2.2277108e-06 3.1825513e-07 1.4011812e-06 -23.05221 0 947900 -23.05221 -23.05221 2.5867714e-08 6.182477e-08 -3.4158089e-09 1.919418e-08 -23.05221 0 947978 -23.05221 -23.05221 4.9853767e-10 4.9980004e-10 4.728025e-10 5.2301046e-10 -23.05221 0 Loop time of 2.14417 on 1 procs for 647 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 = -23.0521918011 -23.0522101186 -23.0522101186 Force two-norm initial, final = 0.0741952 1.58445e-12 Force max component initial, final = 0.0517087 5.40776e-13 Final line search alpha, max atom move = 1 5.40776e-13 Iterations, force evaluations = 647 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8494 | 1.8494 | 1.8494 | 0.0 | 86.25 Neigh | 0.0018919 | 0.0018919 | 0.0018919 | 0.0 | 0.09 Comm | 0.057098 | 0.057098 | 0.057098 | 0.0 | 2.66 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.04 Other | | 0.2348 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947978 -23.046428 -23.046428 27.114874 -48.676964 53.136215 76.88537 -23.046428 0 948000 -23.046615 -23.046615 0.64253886 10.250337 -8.017232 -0.30548875 -23.046615 0 948100 -23.046645 -23.046645 0.040812278 0.12891245 0.011873773 -0.018349392 -23.046645 0 948200 -23.046645 -23.046645 0.0066410121 -0.0091821123 0.063541196 -0.034436048 -23.046645 0 948300 -23.046645 -23.046645 -0.016106253 -0.010726642 -0.018946673 -0.018645443 -23.046645 0 948400 -23.046645 -23.046645 3.8488433e-05 -0.0011265684 0.00086593736 0.00037609638 -23.046645 0 948500 -23.046645 -23.046645 1.3316044e-06 4.0698612e-07 8.8689394e-07 2.7009332e-06 -23.046645 0 948578 -23.046645 -23.046645 -8.2768988e-10 1.7814306e-09 3.4208528e-09 -7.685353e-09 -23.046645 0 Loop time of 1.69739 on 1 procs for 600 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 = -23.0464275975 -23.0466451501 -23.0466451501 Force two-norm initial, final = 0.111771 1.35226e-11 Force max component initial, final = 0.0795003 7.94632e-12 Final line search alpha, max atom move = 1 7.94632e-12 Iterations, force evaluations = 600 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4288 | 1.4288 | 1.4288 | 0.0 | 84.18 Neigh | 0.03687 | 0.03687 | 0.03687 | 0.0 | 2.17 Comm | 0.05726 | 0.05726 | 0.05726 | 0.0 | 3.37 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.04 Other | | 0.1736 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 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 : 948578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948578 -23.038034 -23.038034 41.455014 -43.099916 52.365768 115.09919 -23.038034 0 948600 -23.038436 -23.038436 -10.067648 -5.9964796 -15.560712 -8.6457529 -23.038436 0 948700 -23.038485 -23.038485 -1.2596945 -1.6175268 -1.8443709 -0.31718567 -23.038485 0 948800 -23.038487 -23.038487 0.055786374 -0.78582567 0.52426115 0.42892365 -23.038487 0 948900 -23.038487 -23.038487 0.28917415 0.60227993 0.29526316 -0.030020627 -23.038487 0 949000 -23.038488 -23.038488 0.0183944 0.049058729 0.0010205191 0.0051039532 -23.038488 0 949100 -23.038488 -23.038488 -0.00089667072 0.0031932593 -0.012442874 0.0065596023 -23.038488 0 949200 -23.038488 -23.038488 -5.7699241e-05 0.00021862235 0.00018521545 -0.00057693552 -23.038488 0 949231 -23.038488 -23.038488 0.00018542876 0.00040276144 0.00018642767 -3.2902838e-05 -23.038488 0 Loop time of 0.98602 on 1 procs for 653 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 = -23.0380336402 -23.0384875142 -23.0384875142 Force two-norm initial, final = 0.142999 4.67944e-07 Force max component initial, final = 0.119032 4.16706e-07 Final line search alpha, max atom move = 1 4.16706e-07 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83539 | 0.83539 | 0.83539 | 0.0 | 84.72 Neigh | 0.018235 | 0.018235 | 0.018235 | 0.0 | 1.85 Comm | 0.033717 | 0.033717 | 0.033717 | 0.0 | 3.42 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.07 Other | | 0.09784 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 18 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 : 949231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949231 -23.029014 -23.029014 45.719291 -36.708064 46.767545 127.09839 -23.029014 0 949300 -23.029548 -23.029548 1.6096968 -1.4906368 -2.0654886 8.3852158 -23.029548 0 949400 -23.029556 -23.029556 -0.070472109 -0.17243928 0.089338043 -0.12831509 -23.029556 0 949500 -23.029556 -23.029556 0.093784701 0.23380736 -0.084547944 0.13209468 -23.029556 0 949600 -23.029556 -23.029556 -0.0019418517 0.00084310748 -0.0031063673 -0.0035622952 -23.029556 0 949700 -23.029556 -23.029556 -0.00017202087 -0.0010188743 -0.00063866424 0.0011414759 -23.029556 0 949726 -23.029556 -23.029556 0.00027581672 0.0017532528 -0.00058336875 -0.00034243391 -23.029556 0 Loop time of 1.48217 on 1 procs for 495 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 = -23.0290143365 -23.0295564747 -23.0295564747 Force two-norm initial, final = 0.15072 1.95712e-06 Force max component initial, final = 0.131472 1.81436e-06 Final line search alpha, max atom move = 1 1.81436e-06 Iterations, force evaluations = 495 989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1945 | 1.1945 | 1.1945 | 0.0 | 80.59 Neigh | 0.034008 | 0.034008 | 0.034008 | 0.0 | 2.29 Comm | 0.1027 | 0.1027 | 0.1027 | 0.0 | 6.93 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.04 Other | | 0.1503 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 29 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 : 949726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949726 -23.020624 -23.020624 43.776013 -29.860711 39.206 121.98275 -23.020624 0 949800 -23.021104 -23.021104 -1.1655307 5.7132379 -4.7056669 -4.504163 -23.021104 0 949900 -23.02111 -23.02111 0.027146066 0.33475694 0.2415098 -0.49482854 -23.02111 0 950000 -23.02111 -23.02111 0.09537266 0.17073202 0.14788119 -0.03249523 -23.02111 0 950100 -23.02111 -23.02111 -0.0016190472 -0.016056012 0.0020842038 0.0091146667 -23.02111 0 950200 -23.02111 -23.02111 0.0014820227 -0.0028514611 -0.00080949236 0.0081070217 -23.02111 0 950300 -23.02111 -23.02111 -2.3667693e-06 -7.8670387e-06 -4.2145731e-06 4.9813038e-06 -23.02111 0 950400 -23.02111 -23.02111 -7.6749591e-09 1.0888395e-08 3.8175247e-08 -7.2088519e-08 -23.02111 0 950434 -23.02111 -23.02111 -2.8345048e-09 -2.4740774e-07 2.5613557e-07 -1.7231348e-08 -23.02111 0 Loop time of 1.6004 on 1 procs for 708 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 = -23.0206237089 -23.0211100973 -23.0211100973 Force two-norm initial, final = 0.141451 3.7754e-10 Force max component initial, final = 0.126215 2.65074e-10 Final line search alpha, max atom move = 1 2.65074e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3273 | 1.3273 | 1.3273 | 0.0 | 82.94 Neigh | 0.05035 | 0.05035 | 0.05035 | 0.0 | 3.15 Comm | 0.067411 | 0.067411 | 0.067411 | 0.0 | 4.21 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.05 Other | | 0.1543 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 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 : 950434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950434 -23.013545 -23.013545 37.114127 -23.357328 31.198508 103.5012 -23.013545 0 950500 -23.013891 -23.013891 1.6286958 0.77974564 0.99419451 3.1121472 -23.013891 0 950600 -23.013898 -23.013898 -0.060715111 -0.043335658 -0.11363717 -0.025172508 -23.013898 0 950700 -23.013898 -23.013898 -0.15366065 -0.27532352 4.1818263e-05 -0.18570024 -23.013898 0 950800 -23.013898 -23.013898 0.00045295573 -0.0088381743 -0.0089547042 0.019151746 -23.013898 0 950900 -23.013898 -23.013898 -0.0069343858 -0.0084412842 0.0018913737 -0.014253247 -23.013898 0 951000 -23.013898 -23.013898 0.00023462964 4.0921449e-05 -2.4982564e-05 0.00068795005 -23.013898 0 951100 -23.013898 -23.013898 -6.3684063e-05 0.001205843 -0.00038525472 -0.0010116405 -23.013898 0 951200 -23.013898 -23.013898 0.00010714128 5.7321749e-05 8.7854473e-05 0.00017624761 -23.013898 0 951216 -23.013898 -23.013898 2.5612528e-06 3.4190645e-06 3.0670744e-06 1.1976195e-06 -23.013898 0 Loop time of 1.39334 on 1 procs for 782 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 = -23.0135452878 -23.0138983511 -23.0138983511 Force two-norm initial, final = 0.119026 7.02585e-09 Force max component initial, final = 0.10712 3.53966e-09 Final line search alpha, max atom move = 1 3.53966e-09 Iterations, force evaluations = 782 1563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1689 | 1.1689 | 1.1689 | 0.0 | 83.89 Neigh | 0.0333 | 0.0333 | 0.0333 | 0.0 | 2.39 Comm | 0.045237 | 0.045237 | 0.045237 | 0.0 | 3.25 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.06 Other | | 0.1448 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 951216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951216 -23.008151 -23.008151 29.013924 -16.003728 23.307859 79.73764 -23.008151 0 951300 -23.00836 -23.00836 0.19946175 0.2506782 0.085294055 0.262413 -23.00836 0 951400 -23.008361 -23.008361 0.049890477 0.025260108 0.095159492 0.029251831 -23.008361 0 951500 -23.008361 -23.008361 0.0093226467 -0.011030872 0.013127716 0.025871096 -23.008361 0 951600 -23.008361 -23.008361 6.1891308e-05 -0.00029848297 0.0004341183 5.0038594e-05 -23.008361 0 951618 -23.008361 -23.008361 -4.5757335e-07 -4.5666759e-06 4.4937882e-06 -1.2998324e-06 -23.008361 0 Loop time of 1.02236 on 1 procs for 402 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0081506671 -23.0083609026 -23.0083609026 Force two-norm initial, final = 0.0910717 5.40523e-08 Force max component initial, final = 0.0825441 1.30699e-08 Final line search alpha, max atom move = 0.5 6.53497e-09 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87146 | 0.87146 | 0.87146 | 0.0 | 85.24 Neigh | 0.029649 | 0.029649 | 0.029649 | 0.0 | 2.90 Comm | 0.040356 | 0.040356 | 0.040356 | 0.0 | 3.95 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.05 Other | | 0.08032 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 951618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951618 -23.004611 -23.004611 18.003865 -12.544524 14.482905 52.073215 -23.004611 0 951700 -23.004702 -23.004702 0.036226983 0.012087848 -0.009895111 0.10648821 -23.004702 0 951800 -23.004702 -23.004702 -0.120685 -0.13558946 -0.26692878 0.040463228 -23.004702 0 951900 -23.004702 -23.004702 0.0047515833 0.0046103293 0.0046247858 0.0050196348 -23.004702 0 952000 -23.004702 -23.004702 0.0037151295 -0.0017177109 0.0078817847 0.0049813147 -23.004702 0 952088 -23.004702 -23.004702 0.00015190783 -2.6731246e-05 0.0002816056 0.00020084914 -23.004702 0 Loop time of 0.864246 on 1 procs for 470 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 = -23.0046113053 -23.0047024341 -23.0047024341 Force two-norm initial, final = 0.0597216 3.91283e-07 Force max component initial, final = 0.0539156 2.91598e-07 Final line search alpha, max atom move = 1 2.91598e-07 Iterations, force evaluations = 470 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69191 | 0.69191 | 0.69191 | 0.0 | 80.06 Neigh | 0.022782 | 0.022782 | 0.022782 | 0.0 | 2.64 Comm | 0.048063 | 0.048063 | 0.048063 | 0.0 | 5.56 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.06 Other | | 0.1008 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 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 : 952088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952088 -23.003017 -23.003017 8.8979085 -4.1121494 6.6581106 24.147764 -23.003017 0 952100 -23.003033 -23.003033 -0.66318239 0.57814366 -0.57744306 -1.9902478 -23.003033 0 952200 -23.003037 -23.003037 0.12323271 -0.0008638635 0.070027645 0.30053434 -23.003037 0 952300 -23.003037 -23.003037 0.012027169 0.022834904 0.00047375825 0.012772845 -23.003037 0 952400 -23.003037 -23.003037 0.0085986734 0.0028944716 0.019902636 0.0029989123 -23.003037 0 952500 -23.003037 -23.003037 2.1124557e-05 0.0003030574 -0.0005062122 0.00026652848 -23.003037 0 952600 -23.003037 -23.003037 2.8425728e-05 0.00041748943 -0.00039021657 5.8004322e-05 -23.003037 0 952650 -23.003037 -23.003037 1.1661967e-05 0.00012872737 -9.2666488e-05 -1.0749825e-06 -23.003037 0 Loop time of 1.58491 on 1 procs for 562 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 = -23.0030169385 -23.0030365857 -23.0030365857 Force two-norm initial, final = 0.0273316 1.85879e-07 Force max component initial, final = 0.025005 1.33306e-07 Final line search alpha, max atom move = 1 1.33306e-07 Iterations, force evaluations = 562 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3255 | 1.3255 | 1.3255 | 0.0 | 83.63 Neigh | 0.0064487 | 0.0064487 | 0.0064487 | 0.0 | 0.41 Comm | 0.067672 | 0.067672 | 0.067672 | 0.0 | 4.27 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.04 Other | | 0.1844 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952650 -23.003379 -23.003379 -0.71256661 1.2556618 0.17421851 -3.5675802 -23.003379 0 952700 -23.003379 -23.003379 0.01101432 0.023325825 0.0062755411 0.0034415947 -23.003379 0 952800 -23.003379 -23.003379 2.7213454e-05 9.6157012e-06 4.8519716e-05 2.3504945e-05 -23.003379 0 952900 -23.003379 -23.003379 2.6645637e-07 -1.0527938e-06 2.0447313e-07 1.6476898e-06 -23.003379 0 953000 -23.003379 -23.003379 1.3245019e-08 2.6154642e-08 -5.555983e-09 1.9136398e-08 -23.003379 0 953035 -23.003379 -23.003379 -3.5908332e-10 -1.0031485e-10 -8.1303911e-10 -1.6389601e-10 -23.003379 0 Loop time of 0.954591 on 1 procs for 385 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 = -23.0033785696 -23.0033791426 -23.0033791426 Force two-norm initial, final = 0.00413829 2.15064e-12 Force max component initial, final = 0.00369444 8.41943e-13 Final line search alpha, max atom move = 1 8.41943e-13 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80633 | 0.80633 | 0.80633 | 0.0 | 84.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032027 | 0.032027 | 0.032027 | 0.0 | 3.36 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.05 Other | | 0.1157 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953035 -23.005704 -23.005704 -12.224672 5.784006 -9.2566048 -33.201416 -23.005704 0 953100 -23.005739 -23.005739 0.027053519 -1.0567415 -0.1624843 1.3003863 -23.005739 0 953200 -23.005741 -23.005741 0.32017752 0.85105471 0.27324574 -0.1637679 -23.005741 0 953300 -23.005741 -23.005741 0.082410012 0.15194208 -0.040185917 0.13547387 -23.005741 0 953400 -23.005741 -23.005741 -0.005990154 -0.00052963227 0.0023639549 -0.019804785 -23.005741 0 953500 -23.005741 -23.005741 -0.0002392406 1.3972235e-05 0.00056258795 -0.001294282 -23.005741 0 953600 -23.005741 -23.005741 -7.8517748e-07 -1.5481769e-06 3.067447e-08 -8.3803001e-07 -23.005741 0 953700 -23.005741 -23.005741 -3.7576476e-09 -1.5643e-08 1.2567721e-08 -8.1976636e-09 -23.005741 0 953800 -23.005741 -23.005741 5.4320522e-09 7.6984367e-09 5.5797971e-10 8.0397403e-09 -23.005741 0 953833 -23.005741 -23.005741 -1.1647933e-10 3.3569846e-10 -2.9194653e-10 -3.9318991e-10 -23.005741 0 Loop time of 1.64217 on 1 procs for 798 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 = -23.0057040168 -23.0057408304 -23.0057408304 Force two-norm initial, final = 0.0375442 1.45967e-12 Force max component initial, final = 0.0343818 4.07172e-13 Final line search alpha, max atom move = 1 4.07172e-13 Iterations, force evaluations = 798 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3877 | 1.3877 | 1.3877 | 0.0 | 84.51 Neigh | 0.0086002 | 0.0086002 | 0.0086002 | 0.0 | 0.52 Comm | 0.041595 | 0.041595 | 0.041595 | 0.0 | 2.53 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.05 Other | | 0.2032 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 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 : 953833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953833 -23.009948 -23.009948 -20.297302 13.4392 -16.278703 -58.052405 -23.009948 0 953900 -23.010066 -23.010066 -0.2258795 0.30152586 -0.37737134 -0.60179304 -23.010066 0 954000 -23.010067 -23.010067 0.065142417 0.1458464 -0.95522934 1.0048102 -23.010067 0 954100 -23.010067 -23.010067 0.043990515 0.075632967 -0.22169607 0.27803465 -23.010067 0 954200 -23.010068 -23.010068 -0.03639208 -0.19154101 -0.0074649396 0.089829709 -23.010068 0 954300 -23.010068 -23.010068 0.019731433 0.0061668131 0.013976596 0.03905089 -23.010068 0 954400 -23.010068 -23.010068 0.0020219239 0.0014940304 0.0013802234 0.0031915178 -23.010068 0 954500 -23.010068 -23.010068 4.0026779e-06 3.5845881e-06 8.6853579e-07 7.5549098e-06 -23.010068 0 954600 -23.010068 -23.010068 -9.1599999e-07 -2.9137926e-07 -7.9768324e-07 -1.6589375e-06 -23.010068 0 954700 -23.010068 -23.010068 -7.1066622e-09 2.3460942e-08 1.7378179e-08 -6.2159107e-08 -23.010068 0 954754 -23.010068 -23.010068 8.6109798e-10 -3.1486571e-10 1.1071816e-09 1.790978e-09 -23.010068 0 Loop time of 2.09449 on 1 procs for 921 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 = -23.0099481877 -23.0100679674 -23.0100679674 Force two-norm initial, final = 0.0664581 3.12107e-12 Force max component initial, final = 0.0601116 1.85454e-12 Final line search alpha, max atom move = 1 1.85454e-12 Iterations, force evaluations = 921 1841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7848 | 1.7848 | 1.7848 | 0.0 | 85.22 Neigh | 0.011012 | 0.011012 | 0.011012 | 0.0 | 0.53 Comm | 0.049959 | 0.049959 | 0.049959 | 0.0 | 2.39 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.05 Other | | 0.2474 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 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 : 954754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954754 -23.015982 -23.015982 -29.204851 17.643095 -23.625145 -81.632502 -23.015982 0 954800 -23.016212 -23.016212 -1.6014133 -0.50616793 -4.6648532 0.36678126 -23.016212 0 954900 -23.016222 -23.016222 -0.40195283 -0.96175225 -0.14084164 -0.10326459 -23.016222 0 955000 -23.016222 -23.016222 -0.19527979 0.46223445 -0.69279416 -0.35527965 -23.016222 0 955100 -23.016223 -23.016223 -0.044038046 0.21970401 0.017258784 -0.36907693 -23.016223 0 955200 -23.016223 -23.016223 -0.0019405177 -0.01880891 0.015878542 -0.0028911846 -23.016223 0 955300 -23.016223 -23.016223 -6.8044271e-06 5.7816399e-06 3.4224305e-05 -6.0419226e-05 -23.016223 0 955400 -23.016223 -23.016223 -3.7270033e-08 7.1693295e-08 3.3874893e-08 -2.1737829e-07 -23.016223 0 955434 -23.016223 -23.016223 -1.093987e-08 -9.3193845e-08 2.7082125e-08 3.3292111e-08 -23.016223 0 Loop time of 1.33855 on 1 procs for 680 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 = -23.0159816169 -23.0162226612 -23.0162226612 Force two-norm initial, final = 0.0933868 1.11534e-10 Force max component initial, final = 0.0845167 9.64624e-11 Final line search alpha, max atom move = 1 9.64624e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1373 | 1.1373 | 1.1373 | 0.0 | 84.97 Neigh | 0.014922 | 0.014922 | 0.014922 | 0.0 | 1.11 Comm | 0.037576 | 0.037576 | 0.037576 | 0.0 | 2.81 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.06 Other | | 0.1478 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 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 : 955434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955434 -23.023559 -23.023559 -36.559629 22.78319 -31.132314 -101.32976 -23.023559 0 955500 -23.023928 -23.023928 -3.7321659 -0.53501558 -4.6294448 -6.0320373 -23.023928 0 955600 -23.023935 -23.023935 0.15939498 0.38324404 0.0017506598 0.09319025 -23.023935 0 955700 -23.023935 -23.023935 0.0671462 0.036881786 0.19322938 -0.028672569 -23.023935 0 955800 -23.023935 -23.023935 -0.010132875 -0.014969507 0.0033855836 -0.018814702 -23.023935 0 955900 -23.023935 -23.023935 -0.000447951 0.00015032285 -0.0008765113 -0.00061766454 -23.023935 0 956000 -23.023935 -23.023935 2.0789402e-06 5.1880728e-07 1.8796408e-06 3.8383725e-06 -23.023935 0 956100 -23.023935 -23.023935 -1.810925e-06 -3.0843018e-06 -1.0416323e-06 -1.306841e-06 -23.023935 0 956200 -23.023935 -23.023935 3.3320321e-08 2.6989511e-08 9.2845305e-09 6.3686922e-08 -23.023935 0 956300 -23.023935 -23.023935 5.4872193e-10 2.273857e-10 5.6217929e-10 8.5660081e-10 -23.023935 0 Loop time of 1.60816 on 1 procs for 866 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 = -23.0235594019 -23.0239352224 -23.0239352224 Force two-norm initial, final = 0.116579 2.7633e-12 Force max component initial, final = 0.10489 8.86726e-13 Final line search alpha, max atom move = 1 8.86726e-13 Iterations, force evaluations = 866 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3532 | 1.3532 | 1.3532 | 0.0 | 84.14 Neigh | 0.023072 | 0.023072 | 0.023072 | 0.0 | 1.43 Comm | 0.04618 | 0.04618 | 0.04618 | 0.0 | 2.87 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.06 Other | | 0.1846 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 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 : 956300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956300 -23.032214 -23.032214 -41.198106 28.436318 -37.791687 -114.23895 -23.032214 0 956400 -23.032688 -23.032688 0.46824704 0.089214147 3.6789334 -2.3634065 -23.032688 0 956500 -23.032694 -23.032694 -0.41530755 -0.69240884 -1.0110008 0.45748698 -23.032694 0 956600 -23.032695 -23.032695 0.47689443 0.72841215 0.61296207 0.08930908 -23.032695 0 956700 -23.032695 -23.032695 -0.10285736 -0.17912044 -0.13467231 0.0052206592 -23.032695 0 956800 -23.032695 -23.032695 0.015882703 0.028530927 0.019824556 -0.00070737398 -23.032695 0 956900 -23.032695 -23.032695 -0.0016660751 -0.0015078669 -0.0021884725 -0.0013018858 -23.032695 0 957000 -23.032695 -23.032695 5.374518e-05 8.9434198e-05 7.495736e-05 -3.1560175e-06 -23.032695 0 957006 -23.032695 -23.032695 -5.4041779e-08 6.3401108e-07 -1.4133085e-06 6.1717204e-07 -23.032695 0 Loop time of 1.16559 on 1 procs for 706 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0322135092 -23.0326948417 -23.0326948417 Force two-norm initial, final = 0.132794 4.73443e-08 Force max component initial, final = 0.118224 8.63849e-09 Final line search alpha, max atom move = 0.5 4.31925e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96082 | 0.96082 | 0.96082 | 0.0 | 82.43 Neigh | 0.022392 | 0.022392 | 0.022392 | 0.0 | 1.92 Comm | 0.060872 | 0.060872 | 0.060872 | 0.0 | 5.22 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.06 Other | | 0.1206 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957006 -23.041102 -23.041102 -40.485905 35.363413 -43.732302 -113.08883 -23.041102 0 957100 -23.041598 -23.041598 -0.21968541 -0.024733149 -0.30066863 -0.33365445 -23.041598 0 957200 -23.041599 -23.041599 0.0049014914 -0.088864811 0.14491364 -0.041344357 -23.041599 0 957300 -23.041599 -23.041599 -0.010393831 0.0056056222 -0.16293494 0.12614783 -23.041599 0 957400 -23.041599 -23.041599 -2.474587e-05 -0.0017280361 0.0032266901 -0.0015728916 -23.041599 0 957482 -23.041599 -23.041599 -3.0127975e-05 -2.282117e-05 7.5836792e-06 -7.5146436e-05 -23.041599 0 Loop time of 0.979813 on 1 procs for 476 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0411023712 -23.0415986395 -23.0415986395 Force two-norm initial, final = 0.135529 6.0285e-07 Force max component initial, final = 0.117002 1.23422e-07 Final line search alpha, max atom move = 0.5 6.1711e-08 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81879 | 0.81879 | 0.81879 | 0.0 | 83.57 Neigh | 0.022246 | 0.022246 | 0.022246 | 0.0 | 2.27 Comm | 0.026684 | 0.026684 | 0.026684 | 0.0 | 2.72 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.05 Other | | 0.1115 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 957482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957482 -23.048834 -23.048834 -34.585782 41.119478 -48.218667 -96.658155 -23.048834 0 957500 -23.049151 -23.049151 0.34221605 3.6428767 5.4185848 -8.0348133 -23.049151 0 957600 -23.049193 -23.049193 -1.3378716 -3.1715527 1.0591841 -1.9012461 -23.049193 0 957700 -23.0492 -23.0492 0.088227312 -0.20692953 0.57138566 -0.099774195 -23.0492 0 957800 -23.0492 -23.0492 0.016809999 -0.0089591882 -0.088915762 0.14830495 -23.0492 0 957900 -23.0492 -23.0492 -0.0068412317 -0.0063912331 -0.0048852453 -0.0092472167 -23.0492 0 958000 -23.0492 -23.0492 -8.8589315e-06 0.00036001135 -0.00020957281 -0.00017701534 -23.0492 0 958100 -23.0492 -23.0492 4.7361661e-06 6.5179952e-06 4.3597569e-06 3.3307462e-06 -23.0492 0 958188 -23.0492 -23.0492 2.6760939e-09 -1.569661e-08 2.821599e-08 -4.4910985e-09 -23.0492 0 Loop time of 1.12804 on 1 procs for 706 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0488341469 -23.0491996747 -23.0491996747 Force two-norm initial, final = 0.123496 1.66011e-09 Force max component initial, final = 0.0999766 3.7155e-10 Final line search alpha, max atom move = 0.5 1.85775e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95246 | 0.95246 | 0.95246 | 0.0 | 84.44 Neigh | 0.028113 | 0.028113 | 0.028113 | 0.0 | 2.49 Comm | 0.038053 | 0.038053 | 0.038053 | 0.0 | 3.37 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.07 Other | | 0.1085 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 958188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958188 -23.053422 -23.053422 -19.516704 47.328672 -49.341527 -56.537258 -23.053422 0 958200 -23.053531 -23.053531 -3.4872725 -4.4350767 -2.4005441 -3.6261968 -23.053531 0 958300 -23.053554 -23.053554 0.0057545049 -0.031092512 0.14270192 -0.094345897 -23.053554 0 958400 -23.053554 -23.053554 -2.486475e-06 -4.816122e-05 0.00039103451 -0.00035033272 -23.053554 0 958500 -23.053554 -23.053554 -4.2633579e-05 1.1056024e-05 3.2924084e-05 -0.00017188085 -23.053554 0 958550 -23.053554 -23.053554 1.0758353e-06 8.0338353e-07 9.6039473e-07 1.4637278e-06 -23.053554 0 Loop time of 0.878125 on 1 procs for 362 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0534221922 -23.0535544841 -23.0535544841 Force two-norm initial, final = 0.0935436 4.66368e-09 Force max component initial, final = 0.0584658 1.51373e-09 Final line search alpha, max atom move = 0.5 7.56863e-10 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69569 | 0.69569 | 0.69569 | 0.0 | 79.22 Neigh | 0.014345 | 0.014345 | 0.014345 | 0.0 | 1.63 Comm | 0.070734 | 0.070734 | 0.070734 | 0.0 | 8.06 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.04 Other | | 0.09687 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 958550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958550 -23.052692 -23.052692 4.5283082 50.350085 -46.674576 9.9094164 -23.052692 0 958600 -23.052706 -23.052706 0.0028905598 0.010642022 0.0055346007 -0.0075049433 -23.052706 0 958700 -23.052706 -23.052706 -0.046920162 -0.058072094 -0.049228658 -0.033459733 -23.052706 0 958800 -23.052706 -23.052706 -0.0021193161 -0.0020494 -0.0014707197 -0.0028378286 -23.052706 0 958900 -23.052706 -23.052706 -3.6746476e-05 -5.4276752e-05 -3.0005217e-05 -2.5957459e-05 -23.052706 0 958912 -23.052706 -23.052706 -3.9505799e-08 2.129741e-07 -1.3862885e-07 -1.9286265e-07 -23.052706 0 Loop time of 0.845283 on 1 procs for 362 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.052691895 -23.0527057066 -23.0527057066 Force two-norm initial, final = 0.0717963 1.60745e-08 Force max component initial, final = 0.0520615 3.26547e-09 Final line search alpha, max atom move = 0.5 1.63273e-09 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67897 | 0.67897 | 0.67897 | 0.0 | 80.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059998 | 0.059998 | 0.059998 | 0.0 | 7.10 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.05 Other | | 0.1058 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 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 : 958912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958912 -23.045303 -23.045303 36.097995 49.740636 -39.114285 97.667633 -23.045303 0 959000 -23.045625 -23.045625 0.68087322 2.7442433 -2.1616159 1.4599922 -23.045625 0 959100 -23.045633 -23.045633 0.14675377 0.21722994 -0.41340826 0.63643962 -23.045633 0 959200 -23.045634 -23.045634 -0.13651666 -0.11673654 -0.0098802285 -0.2829332 -23.045634 0 959300 -23.045634 -23.045634 0.0063462232 0.0040918709 0.0053121037 0.009634695 -23.045634 0 959400 -23.045634 -23.045634 0.00057206949 -0.0016809763 0.0017149187 0.001682266 -23.045634 0 959401 -23.045634 -23.045634 -0.00084397702 -0.00014721206 -0.00093705788 -0.0014476611 -23.045634 0 Loop time of 0.726306 on 1 procs for 489 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 = -23.0453026453 -23.0456335116 -23.0456335116 Force two-norm initial, final = 0.124284 2.68688e-06 Force max component initial, final = 0.10099 1.49682e-06 Final line search alpha, max atom move = 1 1.49682e-06 Iterations, force evaluations = 489 977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60589 | 0.60589 | 0.60589 | 0.0 | 83.42 Neigh | 0.021512 | 0.021512 | 0.021512 | 0.0 | 2.96 Comm | 0.025772 | 0.025772 | 0.025772 | 0.0 | 3.55 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.07 Other | | 0.07251 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 959401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959401 -23.031842 -23.031842 65.561417 43.006137 -29.008106 182.68622 -23.031842 0 959500 -23.03293 -23.03293 -1.3350261 -1.4329278 -1.9479032 -0.62424738 -23.03293 0 959600 -23.032933 -23.032933 0.19263871 0.25371923 0.17005746 0.15413943 -23.032933 0 959700 -23.032933 -23.032933 0.1821514 0.15194767 0.26583429 0.12867222 -23.032933 0 959800 -23.032933 -23.032933 0.0007174706 -0.0013435771 0.0026081352 0.00088785368 -23.032933 0 959900 -23.032933 -23.032933 0.00022965891 6.5674749e-05 0.00040323352 0.00022006844 -23.032933 0 960000 -23.032933 -23.032933 3.1181004e-06 -1.7287939e-06 7.500218e-06 3.5828771e-06 -23.032933 0 960100 -23.032933 -23.032933 -4.3145908e-09 -8.147596e-09 -4.1793455e-09 -6.1683108e-10 -23.032933 0 960197 -23.032933 -23.032933 -1.8817318e-09 -4.4573568e-10 -4.5054549e-09 -6.9400469e-10 -23.032933 0 Loop time of 1.42483 on 1 procs for 796 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 = -23.031842436 -23.0329331861 -23.0329331861 Force two-norm initial, final = 0.205014 5.07554e-12 Force max component initial, final = 0.188939 4.66186e-12 Final line search alpha, max atom move = 1 4.66186e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2032 | 1.2032 | 1.2032 | 0.0 | 84.45 Neigh | 0.03211 | 0.03211 | 0.03211 | 0.0 | 2.25 Comm | 0.042032 | 0.042032 | 0.042032 | 0.0 | 2.95 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.06 Other | | 0.1465 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 29 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960197 -23.014571 -23.014571 88.293813 33.041982 -18.359971 250.19943 -23.014571 0 960200 -23.014859 -23.014859 113.34942 40.518505 49.229843 250.29991 -23.014859 0 960300 -23.016488 -23.016488 4.0284254 6.9010652 0.82134505 4.3628661 -23.016488 0 960400 -23.016497 -23.016497 -0.52405959 -0.4531645 -0.12966572 -0.98934856 -23.016497 0 960500 -23.016497 -23.016497 -0.13587951 -0.56035128 -0.25172724 0.40443999 -23.016497 0 960600 -23.016497 -23.016497 -0.033232778 0.094419855 -0.04473193 -0.14938626 -23.016497 0 960700 -23.016497 -23.016497 -0.027360989 -0.039649046 -0.032934352 -0.009499569 -23.016497 0 960800 -23.016497 -23.016497 -0.0035603588 -0.015683727 0.0019558388 0.0030468113 -23.016497 0 960853 -23.016497 -23.016497 0.00055802014 -0.00047800013 -0.001373515 0.0035255755 -23.016497 0 Loop time of 1.16797 on 1 procs for 656 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 = -23.0145710733 -23.0164970321 -23.0164970321 Force two-norm initial, final = 0.273562 4.02345e-06 Force max component initial, final = 0.258858 3.6472e-06 Final line search alpha, max atom move = 1 3.6472e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95778 | 0.95778 | 0.95778 | 0.0 | 82.00 Neigh | 0.030881 | 0.030881 | 0.030881 | 0.0 | 2.64 Comm | 0.048212 | 0.048212 | 0.048212 | 0.0 | 4.13 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.06 Other | | 0.1302 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960853 -22.99609 -22.99609 98.139059 19.239453 -10.31559 285.49331 -22.99609 0 960900 -22.998404 -22.998404 -0.38926002 -11.630446 10.868925 -0.40625837 -22.998404 0 961000 -22.998492 -22.998492 0.46675702 0.40098777 0.86187685 0.13740642 -22.998492 0 961100 -22.998492 -22.998492 -0.10006713 0.059192371 -0.05226674 -0.30712703 -22.998492 0 961200 -22.998492 -22.998492 0.086261579 0.082038619 0.14515494 0.031591181 -22.998492 0 961300 -22.998492 -22.998492 -0.0015142525 0.00042168385 -0.0039303114 -0.0010341298 -22.998492 0 961400 -22.998492 -22.998492 -4.1278766e-06 1.8157024e-05 -4.564488e-06 -2.5976166e-05 -22.998492 0 961500 -22.998492 -22.998492 1.7726357e-06 1.8320678e-06 -6.6655851e-06 1.0151424e-05 -22.998492 0 961600 -22.998492 -22.998492 1.139564e-06 9.7613313e-07 8.3846612e-07 1.6040927e-06 -22.998492 0 961629 -22.998492 -22.998492 -3.1263762e-06 -1.2146364e-06 -5.0017577e-07 -7.6643163e-06 -22.998492 0 Loop time of 1.99458 on 1 procs for 776 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 = -22.9960898754 -22.9984922277 -22.9984922277 Force two-norm initial, final = 0.309598 8.15149e-09 Force max component initial, final = 0.295521 7.93278e-09 Final line search alpha, max atom move = 1 7.93278e-09 Iterations, force evaluations = 776 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6081 | 1.6081 | 1.6081 | 0.0 | 80.62 Neigh | 0.03459 | 0.03459 | 0.03459 | 0.0 | 1.73 Comm | 0.10192 | 0.10192 | 0.10192 | 0.0 | 5.11 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.05 Other | | 0.2488 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 961629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961629 -22.978145 -22.978145 98.580528 6.8100127 -4.5112064 293.44278 -22.978145 0 961700 -22.980558 -22.980558 1.5190818 2.82319 2.269694 -0.53563868 -22.980558 0 961800 -22.980613 -22.980613 -0.023791243 -0.066004898 -0.089011775 0.083642943 -22.980613 0 961900 -22.980613 -22.980613 0.028338454 -0.16039295 0.063158381 0.18224993 -22.980613 0 962000 -22.980613 -22.980613 0.2806681 0.093439929 0.26107122 0.48749316 -22.980613 0 962100 -22.980613 -22.980613 -0.050250685 0.02943722 -0.12747325 -0.052716029 -22.980613 0 962200 -22.980613 -22.980613 -0.00084151487 0.0012441708 -0.00056245366 -0.0032062618 -22.980613 0 962213 -22.980613 -22.980613 0.0024829467 0.013286797 -0.0031439378 -0.0026940196 -22.980613 0 Loop time of 1.36003 on 1 procs for 584 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 = -22.9781450533 -22.9806129696 -22.9806129696 Force two-norm initial, final = 0.317239 1.47165e-05 Force max component initial, final = 0.303922 1.37712e-05 Final line search alpha, max atom move = 1 1.37712e-05 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0876 | 1.0876 | 1.0876 | 0.0 | 79.97 Neigh | 0.075819 | 0.075819 | 0.075819 | 0.0 | 5.57 Comm | 0.050024 | 0.050024 | 0.050024 | 0.0 | 3.68 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.05 Other | | 0.1458 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 962213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962213 -22.961698 -22.961698 93.186601 -2.0180536 -1.1710715 282.74893 -22.961698 0 962300 -22.963917 -22.963917 -1.6446763 1.9025904 -2.2321677 -4.6044517 -22.963917 0 962400 -22.963939 -22.963939 -1.8084016 -2.6411231 -1.2571889 -1.5268927 -22.963939 0 962500 -22.96394 -22.96394 0.32684441 0.32958795 0.095371946 0.55557333 -22.96394 0 962600 -22.96394 -22.96394 0.039103796 0.020024921 0.057373368 0.0399131 -22.96394 0 962700 -22.96394 -22.96394 0.00033107675 0.00040087064 0.0002009859 0.00039137373 -22.96394 0 962800 -22.96394 -22.96394 8.186607e-08 5.9343815e-08 -5.4653144e-08 2.4090754e-07 -22.96394 0 962808 -22.96394 -22.96394 6.7839749e-07 5.0434133e-07 7.4285626e-07 7.8799487e-07 -22.96394 0 Loop time of 1.56801 on 1 procs for 595 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 = -22.9616980705 -22.96394 -22.96394 Force two-norm initial, final = 0.305252 1.36578e-09 Force max component initial, final = 0.293022 8.16587e-10 Final line search alpha, max atom move = 1 8.16587e-10 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2697 | 1.2697 | 1.2697 | 0.0 | 80.97 Neigh | 0.078906 | 0.078906 | 0.078906 | 0.0 | 5.03 Comm | 0.067724 | 0.067724 | 0.067724 | 0.0 | 4.32 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.04 Other | | 0.1509 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 47 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 : 962808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962808 -22.947128 -22.947128 83.743603 -7.0415067 0.40818088 257.86413 -22.947128 0 962900 -22.948992 -22.948992 -0.67313961 -0.21502109 -0.74424183 -1.0601559 -22.948992 0 963000 -22.948995 -22.948995 -0.15635152 -0.26754282 -0.71414736 0.51263562 -22.948995 0 963100 -22.948995 -22.948995 0.00048194652 -0.0082084193 0.0017978958 0.0078563631 -22.948995 0 963200 -22.948995 -22.948995 -1.1075487e-05 2.6680683e-06 8.9151006e-06 -4.4809629e-05 -22.948995 0 963239 -22.948995 -22.948995 4.4389294e-05 3.3862388e-05 3.3061661e-05 6.6243832e-05 -22.948995 0 Loop time of 1.36992 on 1 procs for 431 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 = -22.9471276118 -22.9489953119 -22.9489953119 Force two-norm initial, final = 0.27837 1.0263e-07 Force max component initial, final = 0.26739 6.86892e-08 Final line search alpha, max atom move = 1 6.86892e-08 Iterations, force evaluations = 431 861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.059 | 1.059 | 1.059 | 0.0 | 77.30 Neigh | 0.068219 | 0.068219 | 0.068219 | 0.0 | 4.98 Comm | 0.073292 | 0.073292 | 0.073292 | 0.0 | 5.35 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.04 Other | | 0.1688 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59622 ave 59622 max 59622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59622 Ave neighs/atom = 513.983 Neighbor list builds = 25 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 : 963239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963239 -22.951832 -22.951832 -14.764765 -3.4981642 4.1951641 -44.991294 -22.951832 0 963300 -22.951897 -22.951897 -0.42963896 -2.4554989 0.035773531 1.1308085 -22.951897 0 963400 -22.951898 -22.951898 -0.013328947 -0.014179034 -0.0062595239 -0.019548284 -22.951898 0 963500 -22.951898 -22.951898 -0.0034115796 -0.0013280033 -0.011550283 0.0026435478 -22.951898 0 963600 -22.951898 -22.951898 -0.00015830754 -0.00023054082 0.00020923703 -0.00045361883 -22.951898 0 963700 -22.951898 -22.951898 3.541833e-06 8.8090803e-06 1.1617643e-05 -9.8012241e-06 -22.951898 0 963800 -22.951898 -22.951898 1.1396385e-07 4.6198927e-08 4.9931742e-08 2.4576088e-07 -22.951898 0 963838 -22.951898 -22.951898 -1.4843569e-08 -2.8504684e-08 -2.3459598e-08 7.4335755e-09 -22.951898 0 Loop time of 1.15331 on 1 procs for 599 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 = -22.9518315726 -22.9518982317 -22.9518982317 Force two-norm initial, final = 0.0488467 5.47638e-11 Force max component initial, final = 0.0466793 2.9571e-11 Final line search alpha, max atom move = 1 2.9571e-11 Iterations, force evaluations = 599 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0155 | 1.0155 | 1.0155 | 0.0 | 88.05 Neigh | 0.0074558 | 0.0074558 | 0.0074558 | 0.0 | 0.65 Comm | 0.032684 | 0.032684 | 0.032684 | 0.0 | 2.83 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.06 Other | | 0.09682 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59614 ave 59614 max 59614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59614 Ave neighs/atom = 513.914 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963838 -22.937462 -22.937462 73.73501 -9.1242734 2.8479557 227.48135 -22.937462 0 963900 -22.938889 -22.938889 -1.8655592 -7.4601094 2.3963021 -0.53287017 -22.938889 0 964000 -22.938914 -22.938914 -0.0040012218 0.2705391 -0.55486038 0.27231762 -22.938914 0 964100 -22.938914 -22.938914 0.015696089 0.014269047 -0.07514589 0.10796511 -22.938914 0 964200 -22.938914 -22.938914 0.016862728 0.011028412 0.022651279 0.016908493 -22.938914 0 964300 -22.938914 -22.938914 -0.0094487749 0.015464231 -0.010667911 -0.033142645 -22.938914 0 964400 -22.938914 -22.938914 0.00097387028 0.0017677749 -0.0010629198 0.0022167557 -22.938914 0 964500 -22.938914 -22.938914 2.0105794e-05 0.0020481163 0.0024685042 -0.0044563031 -22.938914 0 964538 -22.938914 -22.938914 0.00026899789 -0.0016768473 -0.0017971012 0.0042809422 -22.938914 0 Loop time of 1.08509 on 1 procs for 700 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 = -22.937462434 -22.9389144253 -22.9389144253 Force two-norm initial, final = 0.245514 5.52313e-06 Force max component initial, final = 0.23599 4.44101e-06 Final line search alpha, max atom move = 1 4.44101e-06 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88746 | 0.88746 | 0.88746 | 0.0 | 81.79 Neigh | 0.036102 | 0.036102 | 0.036102 | 0.0 | 3.33 Comm | 0.038316 | 0.038316 | 0.038316 | 0.0 | 3.53 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.07 Other | | 0.1223 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59537 ave 59537 max 59537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59537 Ave neighs/atom = 513.25 Neighbor list builds = 33 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 : 964538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964538 -22.92681 -22.92681 61.508983 -12.617941 2.7618374 194.38305 -22.92681 0 964600 -22.92786 -22.92786 0.057862401 -0.29279475 0.011965696 0.45441625 -22.92786 0 964700 -22.927884 -22.927884 -0.03424227 -0.090528064 0.10277916 -0.11497791 -22.927884 0 964800 -22.927884 -22.927884 -0.19583129 -0.27218873 -0.092004675 -0.22330048 -22.927884 0 964900 -22.927884 -22.927884 -0.015922156 -0.024443628 -0.0075459732 -0.015776866 -22.927884 0 965000 -22.927884 -22.927884 -0.0049221068 -0.0072619303 -0.0067327427 -0.00077164756 -22.927884 0 965100 -22.927884 -22.927884 -0.0020840579 -0.0024688778 -0.0020833237 -0.0016999723 -22.927884 0 965200 -22.927884 -22.927884 -0.0013999634 9.539031e-05 -0.00028231318 -0.0040129674 -22.927884 0 965300 -22.927884 -22.927884 0.00020961085 0.00010658525 0.0006912148 -0.00016896748 -22.927884 0 965400 -22.927884 -22.927884 -1.4446144e-06 -9.7185365e-07 -1.8422795e-06 -1.5197101e-06 -22.927884 0 965493 -22.927884 -22.927884 -1.1135271e-07 -1.1555352e-07 -8.7637334e-08 -1.3086726e-07 -22.927884 0 Loop time of 1.93527 on 1 procs for 955 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 = -22.9268098523 -22.9278838576 -22.9278838576 Force two-norm initial, final = 0.210031 2.20838e-10 Force max component initial, final = 0.201755 1.35829e-10 Final line search alpha, max atom move = 1 1.35829e-10 Iterations, force evaluations = 955 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6449 | 1.6449 | 1.6449 | 0.0 | 85.00 Neigh | 0.042531 | 0.042531 | 0.042531 | 0.0 | 2.20 Comm | 0.068139 | 0.068139 | 0.068139 | 0.0 | 3.52 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.05 Other | | 0.1785 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59507 ave 59507 max 59507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59507 Ave neighs/atom = 512.991 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 : 965493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965493 -22.918027 -22.918027 51.341259 -11.417543 2.9733501 162.46797 -22.918027 0 965500 -22.918521 -22.918521 13.422979 10.189427 7.24848 22.831029 -22.918521 0 965600 -22.918779 -22.918779 1.8671231 2.1747943 0.96230943 2.4642655 -22.918779 0 965700 -22.91878 -22.91878 0.29179503 0.59804801 0.11615385 0.16118321 -22.91878 0 965800 -22.91878 -22.91878 0.085140458 -0.1127729 0.17085278 0.19734149 -22.91878 0 965900 -22.91878 -22.91878 0.025483072 0.11667393 0.037616835 -0.077841551 -22.91878 0 966000 -22.91878 -22.91878 -0.002254687 -0.010673014 0.0050700193 -0.0011610662 -22.91878 0 966100 -22.91878 -22.91878 -0.0011135861 0.0010501768 -0.0021594171 -0.0022315181 -22.91878 0 966200 -22.91878 -22.91878 0.0024829946 0.0023115396 0.0029522339 0.0021852102 -22.91878 0 966300 -22.91878 -22.91878 0.0012322916 0.00060264646 0.0052239714 -0.002129743 -22.91878 0 966400 -22.91878 -22.91878 0.00011031547 6.5178352e-05 0.00039540516 -0.0001296371 -22.91878 0 966500 -22.91878 -22.91878 3.3178456e-05 3.1179115e-05 5.6149906e-05 1.2206348e-05 -22.91878 0 966550 -22.91878 -22.91878 -2.7864744e-08 -3.7540021e-07 -7.5094249e-07 1.0427485e-06 -22.91878 0 Loop time of 2.42866 on 1 procs for 1057 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9180268401 -22.9187802772 -22.9187802772 Force two-norm initial, final = 0.175509 1.9239e-08 Force max component initial, final = 0.168703 4.22447e-09 Final line search alpha, max atom move = 0.5 2.11224e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1196 | 2.1196 | 2.1196 | 0.0 | 87.27 Neigh | 0.028473 | 0.028473 | 0.028473 | 0.0 | 1.17 Comm | 0.085183 | 0.085183 | 0.085183 | 0.0 | 3.51 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0011706 | 0.0011706 | 0.0011706 | 0.0 | 0.05 Other | | 0.194 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 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 : 966550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966550 -22.911033 -22.911033 39.751234 -11.086876 1.6734963 128.66708 -22.911033 0 966600 -22.9115 -22.9115 8.738749 12.092501 5.5589217 8.5648243 -22.9115 0 966700 -22.911518 -22.911518 0.16004731 0.32470887 0.0080734716 0.14735959 -22.911518 0 966800 -22.911519 -22.911519 -0.064664058 0.14406474 -0.20244971 -0.13560721 -22.911519 0 966900 -22.911519 -22.911519 0.019092277 0.08320117 0.017233266 -0.043157607 -22.911519 0 967000 -22.911519 -22.911519 -0.00086859128 -0.0014397405 -0.00048001692 -0.00068601639 -22.911519 0 967100 -22.911519 -22.911519 0.00014260272 0.0001331128 0.00028622125 8.4741121e-06 -22.911519 0 967175 -22.911519 -22.911519 5.8044196e-05 4.3415329e-05 9.9732978e-05 3.0984281e-05 -22.911519 0 Loop time of 1.46519 on 1 procs for 625 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9110332978 -22.9115185633 -22.9115185633 Force two-norm initial, final = 0.139185 1.19812e-07 Force max component initial, final = 0.133655 1.03628e-07 Final line search alpha, max atom move = 1 1.03628e-07 Iterations, force evaluations = 625 1249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2529 | 1.2529 | 1.2529 | 0.0 | 85.51 Neigh | 0.025766 | 0.025766 | 0.025766 | 0.0 | 1.76 Comm | 0.062452 | 0.062452 | 0.062452 | 0.0 | 4.26 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.04 Other | | 0.1233 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 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 : 967175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967175 -22.905753 -22.905753 29.338845 -9.7690793 1.1432943 96.642319 -22.905753 0 967200 -22.906007 -22.906007 -8.1520701 -11.251659 2.8404582 -16.045009 -22.906007 0 967300 -22.906032 -22.906032 -0.12716488 -0.17163228 0.031588074 -0.24145043 -22.906032 0 967400 -22.906032 -22.906032 -0.0022299686 0.072844672 0.094964724 -0.1744993 -22.906032 0 967500 -22.906032 -22.906032 0.011202671 0.043752621 -0.0080711902 -0.0020734176 -22.906032 0 967592 -22.906032 -22.906032 -3.8617237e-06 -1.749538e-05 -2.5509186e-05 3.1419396e-05 -22.906032 0 Loop time of 1.30226 on 1 procs for 417 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9057527114 -22.9060317407 -22.9060317407 Force two-norm initial, final = 0.104696 2.08402e-07 Force max component initial, final = 0.10042 4.28717e-08 Final line search alpha, max atom move = 0.5 2.14358e-08 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1182 | 1.1182 | 1.1182 | 0.0 | 85.87 Neigh | 0.029559 | 0.029559 | 0.029559 | 0.0 | 2.27 Comm | 0.023638 | 0.023638 | 0.023638 | 0.0 | 1.82 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.04 Other | | 0.1303 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 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 : 967592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967592 -22.902105 -22.902105 20.687643 -6.5839374 1.2363188 67.410548 -22.902105 0 967600 -22.902194 -22.902194 -14.675569 -15.482111 -29.78905 1.2444544 -22.902194 0 967700 -22.90224 -22.90224 0.62451127 0.85969114 0.62428102 0.38956164 -22.90224 0 967800 -22.90224 -22.90224 0.00028617388 -0.0086743672 0.0073962064 0.0021366824 -22.90224 0 967900 -22.90224 -22.90224 -0.0049552076 -0.0023385095 -0.0048861646 -0.0076409487 -22.90224 0 967947 -22.90224 -22.90224 -9.680434e-08 -1.028326e-05 1.6728196e-05 -6.7353489e-06 -22.90224 0 Loop time of 0.848387 on 1 procs for 355 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9021045308 -22.902240269 -22.902240269 Force two-norm initial, final = 0.072944 6.28367e-08 Force max component initial, final = 0.0700613 1.73886e-08 Final line search alpha, max atom move = 0.5 8.69428e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67611 | 0.67611 | 0.67611 | 0.0 | 79.69 Neigh | 0.066541 | 0.066541 | 0.066541 | 0.0 | 7.84 Comm | 0.021508 | 0.021508 | 0.021508 | 0.0 | 2.54 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.05 Other | | 0.08374 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59516 ave 59516 max 59516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59516 Ave neighs/atom = 513.069 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 : 967947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967947 -22.900039 -22.900039 12.096009 -2.932198 1.1421017 38.078123 -22.900039 0 968000 -22.900082 -22.900082 0.45151779 0.59260822 0.37040598 0.39153918 -22.900082 0 968100 -22.900083 -22.900083 0.3287943 0.58673377 0.048870453 0.35077866 -22.900083 0 968200 -22.900083 -22.900083 0.17346804 0.31535955 -0.04747602 0.2525206 -22.900083 0 968300 -22.900083 -22.900083 0.034358654 -0.63628406 -0.14898401 0.88834404 -22.900083 0 968400 -22.900083 -22.900083 -0.00038312468 -0.016558018 -0.013761962 0.029170606 -22.900083 0 968496 -22.900083 -22.900083 -0.00055722789 -0.00059113599 -0.00050867661 -0.00057187106 -22.900083 0 Loop time of 1.02669 on 1 procs for 549 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 = -22.900039416 -22.9000834848 -22.9000834848 Force two-norm initial, final = 0.0411406 1.00839e-06 Force max component initial, final = 0.039582 6.14544e-07 Final line search alpha, max atom move = 1 6.14544e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88723 | 0.88723 | 0.88723 | 0.0 | 86.42 Neigh | 0.0037322 | 0.0037322 | 0.0037322 | 0.0 | 0.36 Comm | 0.033299 | 0.033299 | 0.033299 | 0.0 | 3.24 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.06 Other | | 0.1016 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 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 : 968496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968496 -22.899544 -22.899544 3.0921353 -0.54348405 0.14292599 9.6769638 -22.899544 0 968500 -22.899545 -22.899545 -6.4908706 -11.076411 -11.667644 3.271443 -22.899545 0 968600 -22.899547 -22.899547 -0.016579549 -0.017014596 -0.017905295 -0.014818757 -22.899547 0 968700 -22.899547 -22.899547 -0.0002401262 0.00017875189 -0.00024601919 -0.00065311128 -22.899547 0 968800 -22.899547 -22.899547 -7.219932e-07 1.4540178e-05 -1.1753537e-05 -4.9526204e-06 -22.899547 0 968900 -22.899547 -22.899547 4.2687102e-07 2.8961688e-07 3.4067449e-07 6.503217e-07 -22.899547 0 968936 -22.899547 -22.899547 -1.4778784e-09 1.2428212e-09 -8.1758815e-09 2.499425e-09 -22.899547 0 Loop time of 0.818624 on 1 procs for 440 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 = -22.8995439095 -22.8995467416 -22.8995467416 Force two-norm initial, final = 0.010426 9.43389e-12 Force max component initial, final = 0.0100601 8.49981e-12 Final line search alpha, max atom move = 1 8.49981e-12 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69224 | 0.69224 | 0.69224 | 0.0 | 84.56 Neigh | 0.0028491 | 0.0028491 | 0.0028491 | 0.0 | 0.35 Comm | 0.026136 | 0.026136 | 0.026136 | 0.0 | 3.19 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.06 Other | | 0.09678 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968936 -22.900607 -22.900607 -5.645681 1.4459118 -0.12833276 -18.254622 -22.900607 0 969000 -22.900617 -22.900617 0.49851056 0.71401731 -0.31929272 1.1008071 -22.900617 0 969100 -22.900618 -22.900618 0.084424194 0.19770818 -0.036855925 0.09242033 -22.900618 0 969200 -22.900618 -22.900618 0.079095384 0.052919115 0.055663547 0.12870349 -22.900618 0 969300 -22.900618 -22.900618 0.0039527562 -0.022580847 0.028366682 0.0060724332 -22.900618 0 969360 -22.900618 -22.900618 0.00038165287 -0.0023585553 0.0037498927 -0.00024637884 -22.900618 0 Loop time of 1.23096 on 1 procs for 424 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 = -22.9006073752 -22.9006178291 -22.9006178291 Force two-norm initial, final = 0.0197143 4.92356e-06 Force max component initial, final = 0.0189779 3.8983e-06 Final line search alpha, max atom move = 1 3.8983e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0445 | 1.0445 | 1.0445 | 0.0 | 84.86 Neigh | 0.00207 | 0.00207 | 0.00207 | 0.0 | 0.17 Comm | 0.046052 | 0.046052 | 0.046052 | 0.0 | 3.74 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.04 Other | | 0.1377 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59541 ave 59541 max 59541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59541 Ave neighs/atom = 513.284 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969360 -22.903232 -22.903232 -14.00465 4.4442809 -1.1994159 -45.258815 -22.903232 0 969400 -22.903294 -22.903294 -1.405782 -0.21259372 -0.76078436 -3.243968 -22.903294 0 969500 -22.903298 -22.903298 0.0080696279 0.12093959 -0.071531685 -0.025199019 -22.903298 0 969600 -22.903298 -22.903298 -0.09073287 -0.15752537 -0.054830185 -0.059843053 -22.903298 0 969700 -22.903298 -22.903298 -0.063824215 -0.065401854 -0.043699622 -0.082371168 -22.903298 0 969800 -22.903298 -22.903298 -0.044701844 -0.036987037 -0.036622243 -0.060496252 -22.903298 0 969900 -22.903298 -22.903298 -2.5348948e-05 -4.2095715e-05 7.1383893e-06 -4.108952e-05 -22.903298 0 970000 -22.903298 -22.903298 -3.7537483e-07 -1.5946625e-06 -1.1162793e-07 5.8016597e-07 -22.903298 0 970065 -22.903298 -22.903298 2.9256348e-09 8.6877226e-08 5.1424014e-08 -1.2952434e-07 -22.903298 0 Loop time of 1.7659 on 1 procs for 705 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 = -22.9032320126 -22.9032976759 -22.9032976759 Force two-norm initial, final = 0.048976 3.14661e-10 Force max component initial, final = 0.0470499 1.3465e-10 Final line search alpha, max atom move = 1 1.3465e-10 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.48 | 1.48 | 1.48 | 0.0 | 83.81 Neigh | 0.01279 | 0.01279 | 0.01279 | 0.0 | 0.72 Comm | 0.081623 | 0.081623 | 0.081623 | 0.0 | 4.62 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.05 Other | | 0.1905 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59501 ave 59501 max 59501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59501 Ave neighs/atom = 512.94 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 : 970065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970065 -22.907459 -22.907459 -22.093631 6.2089584 -0.97041745 -71.519434 -22.907459 0 970100 -22.907615 -22.907615 -0.84446321 1.5254452 -1.4281434 -2.6306915 -22.907615 0 970200 -22.907627 -22.907627 -0.084693474 -0.047996637 -0.10420992 -0.10187386 -22.907627 0 970300 -22.907627 -22.907627 0.0031794181 0.018684168 0.028866612 -0.038012526 -22.907627 0 970400 -22.907627 -22.907627 0.0072505464 0.011474923 0.02584726 -0.015570544 -22.907627 0 970500 -22.907627 -22.907627 -0.0049186617 -0.0091413384 -0.0077756906 0.0021610438 -22.907627 0 970600 -22.907627 -22.907627 0.0031871413 0.0018407516 0.004867107 0.0028535652 -22.907627 0 970700 -22.907627 -22.907627 -0.00023265644 -0.00031048742 -6.1399069e-05 -0.00032608282 -22.907627 0 970771 -22.907627 -22.907627 -2.5464779e-07 2.7072147e-06 -2.8622321e-06 -6.08926e-07 -22.907627 0 Loop time of 1.69245 on 1 procs for 706 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9074590598 -22.907626899 -22.907626899 Force two-norm initial, final = 0.0773211 7.31057e-08 Force max component initial, final = 0.074341 1.27941e-08 Final line search alpha, max atom move = 0.5 6.39704e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4377 | 1.4377 | 1.4377 | 0.0 | 84.95 Neigh | 0.013558 | 0.013558 | 0.013558 | 0.0 | 0.80 Comm | 0.067787 | 0.067787 | 0.067787 | 0.0 | 4.01 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.05 Other | | 0.1724 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59517 ave 59517 max 59517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59517 Ave neighs/atom = 513.078 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 : 970771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970771 -22.913351 -22.913351 -30.509537 7.9373452 -1.7121591 -97.753798 -22.913351 0 970800 -22.913645 -22.913645 -9.1161616 -9.9291596 8.4009611 -25.820286 -22.913645 0 970900 -22.913667 -22.913667 -1.2951156 -1.9615773 -0.83669427 -1.0870751 -22.913667 0 971000 -22.913668 -22.913668 -0.96753149 -1.5201858 -0.63185151 -0.7505571 -22.913668 0 971100 -22.913669 -22.913669 0.3189042 -0.089259773 0.086261914 0.95971047 -22.913669 0 971200 -22.91367 -22.91367 -0.0064401799 -0.0055203735 -0.0099352054 -0.0038649608 -22.91367 0 971300 -22.91367 -22.91367 -0.0017971849 0.0086257259 -0.00059422107 -0.01342306 -22.91367 0 971400 -22.91367 -22.91367 -0.00066207539 -0.0013294642 -0.0006895063 3.2744287e-05 -22.91367 0 971500 -22.91367 -22.91367 -7.2013942e-06 -1.8742368e-05 -1.0908506e-05 8.0466919e-06 -22.91367 0 971600 -22.91367 -22.91367 -1.2606299e-07 -3.6684654e-07 -2.4613189e-07 2.3478945e-07 -22.91367 0 971618 -22.91367 -22.91367 2.2535183e-10 1.6023124e-08 5.2197814e-09 -2.056685e-08 -22.91367 0 Loop time of 2.39868 on 1 procs for 847 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9133507264 -22.9136698326 -22.9136698326 Force two-norm initial, final = 0.105639 7.10014e-11 Force max component initial, final = 0.101591 2.13742e-11 Final line search alpha, max atom move = 1 2.13742e-11 Iterations, force evaluations = 847 1693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0949 | 2.0949 | 2.0949 | 0.0 | 87.34 Neigh | 0.023586 | 0.023586 | 0.023586 | 0.0 | 0.98 Comm | 0.076496 | 0.076496 | 0.076496 | 0.0 | 3.19 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.04 Other | | 0.2025 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59461 ave 59461 max 59461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59461 Ave neighs/atom = 512.595 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 : 971618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971618 -22.920984 -22.920984 -38.384133 9.513266 -1.9478942 -122.71777 -22.920984 0 971700 -22.921499 -22.921499 1.6865753 3.3269346 -0.17542882 1.9082201 -22.921499 0 971800 -22.921502 -22.921502 -0.083636417 -0.40028678 0.34824172 -0.19886418 -22.921502 0 971900 -22.921502 -22.921502 -0.0079565899 -0.0055079035 -0.0078717607 -0.010490105 -22.921502 0 971991 -22.921502 -22.921502 -6.0456429e-06 8.8143688e-06 -2.1223632e-05 -5.7276653e-06 -22.921502 0 Loop time of 0.681174 on 1 procs for 373 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9209838809 -22.9215020166 -22.9215020166 Force two-norm initial, final = 0.13264 1.04884e-07 Force max component initial, final = 0.127502 2.59756e-08 Final line search alpha, max atom move = 0.5 1.29878e-08 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56002 | 0.56002 | 0.56002 | 0.0 | 82.21 Neigh | 0.020098 | 0.020098 | 0.020098 | 0.0 | 2.95 Comm | 0.022396 | 0.022396 | 0.022396 | 0.0 | 3.29 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.07 Other | | 0.07813 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59461 ave 59461 max 59461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59461 Ave neighs/atom = 512.595 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 : 971991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971991 -22.930445 -22.930445 -46.607615 10.045419 -2.4023146 -147.46595 -22.930445 0 972000 -22.930969 -22.930969 33.347474 7.9437084 68.701442 23.397273 -22.930969 0 972100 -22.931206 -22.931206 -0.2212089 0.32688665 0.35876277 -1.3492761 -22.931206 0 972200 -22.931208 -22.931208 -0.025017734 -0.2261683 0.24368107 -0.092565979 -22.931208 0 972300 -22.931209 -22.931209 -0.05053664 -0.048428389 -0.13766438 0.034482851 -22.931209 0 972400 -22.931209 -22.931209 8.0023829e-05 -0.00077389154 -0.00044022674 0.0014541898 -22.931209 0 972500 -22.931209 -22.931209 0.00030838862 0.00042249319 0.00095148556 -0.00044881288 -22.931209 0 972549 -22.931209 -22.931209 -3.3264858e-05 -4.8680143e-05 -2.3774666e-05 -2.7339766e-05 -22.931209 0 Loop time of 1.15471 on 1 procs for 558 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 = -22.9304450191 -22.9312085374 -22.9312085374 Force two-norm initial, final = 0.159332 6.85986e-08 Force max component initial, final = 0.153165 5.05395e-08 Final line search alpha, max atom move = 1 5.05395e-08 Iterations, force evaluations = 558 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94328 | 0.94328 | 0.94328 | 0.0 | 81.69 Neigh | 0.03536 | 0.03536 | 0.03536 | 0.0 | 3.06 Comm | 0.050216 | 0.050216 | 0.050216 | 0.0 | 4.35 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.06 Other | | 0.125 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59541 ave 59541 max 59541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59541 Ave neighs/atom = 513.284 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 : 972549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972549 -22.941791 -22.941791 -55.030904 9.2846223 -2.423281 -171.95405 -22.941791 0 972600 -22.942795 -22.942795 15.236625 -5.8360532 15.770771 35.775158 -22.942795 0 972700 -22.942845 -22.942845 -0.21663033 0.1046708 -0.091944148 -0.66261765 -22.942845 0 972800 -22.942846 -22.942846 -0.45866 -0.30768974 -0.44576673 -0.62252352 -22.942846 0 972900 -22.942846 -22.942846 -0.072691858 -0.017958499 -0.12537899 -0.07473809 -22.942846 0 973000 -22.942846 -22.942846 -0.022546748 -0.0087354304 -0.034507078 -0.024397737 -22.942846 0 973100 -22.942846 -22.942846 -0.0048419753 -0.0066333485 -0.007341052 -0.00055152536 -22.942846 0 973200 -22.942846 -22.942846 -4.1682752e-05 -0.00016792329 -0.00036643747 0.0004093125 -22.942846 0 973300 -22.942846 -22.942846 5.268593e-06 -2.5861841e-05 2.587593e-05 1.579169e-05 -22.942846 0 973400 -22.942846 -22.942846 1.1430273e-06 8.3989522e-07 1.4656397e-06 1.1235469e-06 -22.942846 0 973500 -22.942846 -22.942846 7.8119707e-09 6.1684924e-09 2.5890102e-08 -8.6226822e-09 -22.942846 0 973552 -22.942846 -22.942846 8.5206598e-10 1.0936274e-09 1.7211945e-09 -2.5862401e-10 -22.942846 0 Loop time of 2.4722 on 1 procs for 1003 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 = -22.9417907419 -22.942846026 -22.942846026 Force two-norm initial, final = 0.185631 3.08146e-12 Force max component initial, final = 0.17853 1.78629e-12 Final line search alpha, max atom move = 1 1.78629e-12 Iterations, force evaluations = 1003 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0838 | 2.0838 | 2.0838 | 0.0 | 84.29 Neigh | 0.092536 | 0.092536 | 0.092536 | 0.0 | 3.74 Comm | 0.075508 | 0.075508 | 0.075508 | 0.0 | 3.05 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 0.04 Other | | 0.2189 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59541 ave 59541 max 59541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59541 Ave neighs/atom = 513.284 Neighbor list builds = 41 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 : 973552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973552 -22.955046 -22.955046 -62.720932 7.1971582 -1.6662032 -193.69375 -22.955046 0 973600 -22.956327 -22.956327 -12.062401 -10.225347 -17.926306 -8.03555 -22.956327 0 973700 -22.956421 -22.956421 0.0389733 0.51592774 0.044593699 -0.44360154 -22.956421 0 973800 -22.956422 -22.956422 0.27616711 0.10346384 0.16686805 0.55816944 -22.956422 0 973900 -22.956423 -22.956423 0.14203993 -0.054687665 0.050922832 0.42988463 -22.956423 0 973992 -22.956423 -22.956423 -3.1021117e-06 -7.9883214e-06 1.7474743e-06 -3.0654881e-06 -22.956423 0 Loop time of 1.22486 on 1 procs for 440 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9550463925 -22.9564225769 -22.9564225769 Force two-norm initial, final = 0.209021 9.14279e-08 Force max component initial, final = 0.201009 2.50376e-08 Final line search alpha, max atom move = 0.5 1.25188e-08 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9735 | 0.9735 | 0.9735 | 0.0 | 79.48 Neigh | 0.075188 | 0.075188 | 0.075188 | 0.0 | 6.14 Comm | 0.034017 | 0.034017 | 0.034017 | 0.0 | 2.78 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.04 Other | | 0.1416 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 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 : 973992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973992 -22.970139 -22.970139 -69.406258 5.0565964 -0.97322171 -212.30215 -22.970139 0 974000 -22.971272 -22.971272 -9.4484135 -6.4780475 8.1410053 -30.008198 -22.971272 0 974100 -22.971811 -22.971811 2.0884677 -1.0670123 4.3105606 3.0218547 -22.971811 0 974200 -22.97182 -22.97182 -0.46678403 -0.63355987 -0.044752431 -0.72203978 -22.97182 0 974300 -22.971821 -22.971821 0.12654104 0.083816196 0.62598358 -0.33017664 -22.971821 0 974400 -22.971821 -22.971821 -0.17636377 -0.013492764 -0.27603816 -0.2395604 -22.971821 0 974500 -22.971821 -22.971821 -0.0012155448 -0.0014142622 -0.00084245357 -0.0013899187 -22.971821 0 974538 -22.971821 -22.971821 0.0016215381 0.0012605126 0.0031671653 0.00043693629 -22.971821 0 Loop time of 1.59962 on 1 procs for 546 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9701385359 -22.9718207265 -22.9718207265 Force two-norm initial, final = 0.229088 3.57021e-06 Force max component initial, final = 0.220205 3.28342e-06 Final line search alpha, max atom move = 1 3.28342e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2159 | 1.2159 | 1.2159 | 0.0 | 76.01 Neigh | 0.094686 | 0.094686 | 0.094686 | 0.0 | 5.92 Comm | 0.089364 | 0.089364 | 0.089364 | 0.0 | 5.59 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.04 Other | | 0.1989 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 974538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974538 -22.986734 -22.986734 -73.744086 0.44019216 1.7718112 -223.44426 -22.986734 0 974600 -22.988598 -22.988598 -0.30711439 -1.9353528 -0.89002525 1.9040349 -22.988598 0 974700 -22.988646 -22.988646 0.36790218 0.045438545 0.32117508 0.7370929 -22.988646 0 974800 -22.988646 -22.988646 0.091483142 -0.079089287 0.10936698 0.24417173 -22.988646 0 974900 -22.988646 -22.988646 -0.17545827 -0.25109922 -0.14549816 -0.12977743 -22.988646 0 975000 -22.988646 -22.988646 -8.1469437e-05 -0.00035300444 -3.5081732e-06 0.0001121043 -22.988646 0 975090 -22.988646 -22.988646 -0.00089433551 -0.0012996847 -0.00053532926 -0.00084799253 -22.988646 0 Loop time of 1.17578 on 1 procs for 552 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 = -22.9867340106 -22.9886460916 -22.9886460916 Force two-norm initial, final = 0.241249 1.72772e-06 Force max component initial, final = 0.231631 1.34638e-06 Final line search alpha, max atom move = 1 1.34638e-06 Iterations, force evaluations = 552 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95895 | 0.95895 | 0.95895 | 0.0 | 81.56 Neigh | 0.048744 | 0.048744 | 0.048744 | 0.0 | 4.15 Comm | 0.046882 | 0.046882 | 0.046882 | 0.0 | 3.99 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.05 Other | | 0.1205 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 975090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975090 -23.004086 -23.004086 -76.31261 -7.3945142 3.5564879 -225.0998 -23.004086 0 975100 -23.005644 -23.005644 -49.253469 -39.240902 -72.624429 -35.895077 -23.005644 0 975200 -23.006055 -23.006055 5.8258012 4.1940921 5.9228027 7.360509 -23.006055 0 975300 -23.006061 -23.006061 0.058882466 -0.043022646 0.39316305 -0.17349301 -23.006061 0 975400 -23.006061 -23.006061 0.030138735 0.041541988 0.027303228 0.021570989 -23.006061 0 975459 -23.006061 -23.006061 -4.3540943e-05 -8.4556085e-05 9.9900089e-06 -5.6056752e-05 -23.006061 0 Loop time of 1.07273 on 1 procs for 369 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0040857882 -23.0060612308 -23.0060612308 Force two-norm initial, final = 0.243318 1.87753e-06 Force max component initial, final = 0.233214 3.44943e-07 Final line search alpha, max atom move = 0.5 1.72471e-07 Iterations, force evaluations = 369 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82175 | 0.82175 | 0.82175 | 0.0 | 76.60 Neigh | 0.11089 | 0.11089 | 0.11089 | 0.0 | 10.34 Comm | 0.034595 | 0.034595 | 0.034595 | 0.0 | 3.22 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.04 Other | | 0.105 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 975459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975459 -23.020917 -23.020917 -73.479857 -17.342658 8.0144012 -211.11131 -23.020917 0 975500 -23.022591 -23.022591 1.5540982 4.3342055 -2.0305895 2.3586787 -23.022591 0 975600 -23.022667 -23.022667 0.066429691 -0.56537902 0.30569014 0.45897796 -23.022667 0 975700 -23.022668 -23.022668 0.32050235 1.0235787 0.074270805 -0.1363425 -23.022668 0 975800 -23.022669 -23.022669 0.26994102 0.53684014 -0.28384044 0.55682334 -23.022669 0 975900 -23.022669 -23.022669 0.012510125 0.0052552468 0.052756321 -0.020481193 -23.022669 0 976000 -23.022669 -23.022669 0.00075028055 -0.00051912026 0.0021734558 0.00059650615 -23.022669 0 976100 -23.022669 -23.022669 0.0012858337 0.001511272 0.0017981968 0.00054803236 -23.022669 0 976106 -23.022669 -23.022669 0.00088400534 -0.001347684 -0.00064862036 0.0046483203 -23.022669 0 Loop time of 1.25286 on 1 procs for 647 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 = -23.0209173468 -23.0226687968 -23.0226687968 Force two-norm initial, final = 0.229017 5.11352e-06 Force max component initial, final = 0.218597 4.81359e-06 Final line search alpha, max atom move = 1 4.81359e-06 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0662 | 1.0662 | 1.0662 | 0.0 | 85.10 Neigh | 0.037908 | 0.037908 | 0.037908 | 0.0 | 3.03 Comm | 0.035248 | 0.035248 | 0.035248 | 0.0 | 2.81 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.06 Other | | 0.1126 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 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 : 976106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976106 -23.03529 -23.03529 -61.287112 -26.982521 16.468854 -173.34767 -23.03529 0 976200 -23.03646 -23.03646 3.6738749 4.1899 5.7328365 1.0988882 -23.03646 0 976300 -23.036474 -23.036474 -0.1783011 -0.5135847 0.23389646 -0.25521505 -23.036474 0 976400 -23.036474 -23.036474 0.039741365 0.41368109 0.012649448 -0.30710645 -23.036474 0 976500 -23.036474 -23.036474 -0.025999239 -0.028387522 -0.17842583 0.12881564 -23.036474 0 976600 -23.036474 -23.036474 -0.034002955 -0.05387033 -0.0062639097 -0.041874625 -23.036474 0 976700 -23.036474 -23.036474 0.0003194548 0.0026627685 0.0043899668 -0.0060943709 -23.036474 0 976800 -23.036474 -23.036474 2.8771254e-05 7.6347435e-05 1.1043797e-06 8.8619478e-06 -23.036474 0 976812 -23.036474 -23.036474 -1.5629398e-07 2.1781056e-06 1.0241726e-06 -3.6711602e-06 -23.036474 0 Loop time of 1.40352 on 1 procs for 706 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0352902553 -23.0364741098 -23.0364741098 Force two-norm initial, final = 0.190389 1.01843e-07 Force max component initial, final = 0.1794 2.10684e-08 Final line search alpha, max atom move = 0.5 1.05342e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1927 | 1.1927 | 1.1927 | 0.0 | 84.98 Neigh | 0.046716 | 0.046716 | 0.046716 | 0.0 | 3.33 Comm | 0.041067 | 0.041067 | 0.041067 | 0.0 | 2.93 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.05 Other | | 0.1221 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 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 : 976812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976812 -23.044872 -23.044872 -40.601779 -36.176743 26.688687 -112.31728 -23.044872 0 976900 -23.045363 -23.045363 -0.35053612 0.15811516 0.32784691 -1.5375704 -23.045363 0 977000 -23.045364 -23.045364 -0.054792393 -0.039294436 -0.080485917 -0.044596827 -23.045364 0 977100 -23.045364 -23.045364 0.0067356428 0.0043767389 0.010115378 0.0057148116 -23.045364 0 977182 -23.045364 -23.045364 0.00016035909 1.7714405e-05 0.00015490935 0.00030845351 -23.045364 0 Loop time of 0.934589 on 1 procs for 370 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 = -23.0448723839 -23.0453642269 -23.0453642269 Force two-norm initial, final = 0.130204 4.30198e-07 Force max component initial, final = 0.116192 3.19114e-07 Final line search alpha, max atom move = 1 3.19114e-07 Iterations, force evaluations = 370 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75916 | 0.75916 | 0.75916 | 0.0 | 81.23 Neigh | 0.040991 | 0.040991 | 0.040991 | 0.0 | 4.39 Comm | 0.020957 | 0.020957 | 0.020957 | 0.0 | 2.24 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.01 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.05 Other | | 0.113 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59858 ave 59858 max 59858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59858 Ave neighs/atom = 516.017 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977182 -23.048093 -23.048093 -13.560627 -43.453838 37.74357 -34.971614 -23.048093 0 977200 -23.048139 -23.048139 -0.88796885 -4.2984992 0.70229606 0.93229658 -23.048139 0 977300 -23.048145 -23.048145 -0.29129347 -0.2893047 -0.012082128 -0.57249359 -23.048145 0 977400 -23.048145 -23.048145 0.10694209 0.11427222 0.051848547 0.1547055 -23.048145 0 977500 -23.048145 -23.048145 -0.0056546875 -0.016067511 -0.0081310535 0.0072345018 -23.048145 0 977526 -23.048145 -23.048145 0.0023897401 0.0003964813 0.0020085367 0.0047642022 -23.048145 0 Loop time of 1.00676 on 1 procs for 344 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 = -23.0480926585 -23.0481453357 -23.0481453357 Force two-norm initial, final = 0.0705635 5.93365e-06 Force max component initial, final = 0.0449412 4.92734e-06 Final line search alpha, max atom move = 1 4.92734e-06 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82413 | 0.82413 | 0.82413 | 0.0 | 81.86 Neigh | 0.026147 | 0.026147 | 0.026147 | 0.0 | 2.60 Comm | 0.040483 | 0.040483 | 0.040483 | 0.0 | 4.02 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.04 Other | | 0.1155 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 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 : 977526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977526 -23.045156 -23.045156 13.100785 -46.059819 45.484451 39.877722 -23.045156 0 977600 -23.045223 -23.045223 -1.6268467 -1.589865 -1.0026092 -2.288066 -23.045223 0 977700 -23.045224 -23.045224 -0.5536065 -0.82225712 -0.31399237 -0.52457001 -23.045224 0 977800 -23.045225 -23.045225 -0.088373577 0.365769 -0.31271058 -0.31817914 -23.045225 0 977900 -23.045225 -23.045225 -0.20660124 -0.042547829 -0.20595279 -0.37130309 -23.045225 0 978000 -23.045225 -23.045225 -0.0057239228 -0.012783526 -0.0033081232 -0.001080119 -23.045225 0 978100 -23.045225 -23.045225 0.00012831007 -0.0019567883 0.00084193762 0.0014997809 -23.045225 0 978170 -23.045225 -23.045225 -0.00013411341 -0.00047254967 -0.00051450784 0.0005847173 -23.045225 0 Loop time of 1.05398 on 1 procs for 644 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 = -23.0451557984 -23.0452246389 -23.0452246389 Force two-norm initial, final = 0.079731 1.12556e-06 Force max component initial, final = 0.0476324 6.0466e-07 Final line search alpha, max atom move = 1 6.0466e-07 Iterations, force evaluations = 644 1287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8967 | 0.8967 | 0.8967 | 0.0 | 85.08 Neigh | 0.0056107 | 0.0056107 | 0.0056107 | 0.0 | 0.53 Comm | 0.03713 | 0.03713 | 0.03713 | 0.0 | 3.52 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.07 Other | | 0.1137 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 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 : 978170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978170 -23.03792 -23.03792 34.309242 -43.665028 48.369816 98.222937 -23.03792 0 978200 -23.038222 -23.038222 2.8665796 -4.7442061 15.87203 -2.528085 -23.038222 0 978300 -23.038257 -23.038257 -0.06194887 0.85967946 0.40919287 -1.4547189 -23.038257 0 978400 -23.038258 -23.038258 -0.010949274 -0.0080388069 -0.013006334 -0.011802682 -23.038258 0 978500 -23.038258 -23.038258 -0.00076870629 -0.003785417 0.0013234343 0.00015586383 -23.038258 0 978520 -23.038258 -23.038258 2.4913671e-05 -0.00014082753 6.6347676e-05 0.00014922087 -23.038258 0 Loop time of 0.702066 on 1 procs for 350 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0379197303 -23.0382575619 -23.0382575619 Force two-norm initial, final = 0.125937 5.64492e-07 Force max component initial, final = 0.101584 1.54318e-07 Final line search alpha, max atom move = 0.5 7.71589e-08 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57348 | 0.57348 | 0.57348 | 0.0 | 81.68 Neigh | 0.028865 | 0.028865 | 0.028865 | 0.0 | 4.11 Comm | 0.020954 | 0.020954 | 0.020954 | 0.0 | 2.98 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.06 Other | | 0.07826 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 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 : 978520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978520 -23.028722 -23.028722 46.106904 -38.637813 46.459487 130.49904 -23.028722 0 978600 -23.029276 -23.029276 0.22645244 0.46960758 0.42671373 -0.216964 -23.029276 0 978700 -23.02928 -23.02928 0.1425031 -0.61952522 0.42132127 0.62571324 -23.02928 0 978800 -23.02928 -23.02928 0.00047304872 0.0026623694 -0.0026953977 0.0014521745 -23.02928 0 978875 -23.02928 -23.02928 -7.0787717e-09 -3.1253589e-08 9.739661e-08 -8.7379336e-08 -23.02928 0 Loop time of 0.772655 on 1 procs for 355 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.028721841 -23.0292804266 -23.0292804266 Force two-norm initial, final = 0.154367 1.06131e-08 Force max component initial, final = 0.134991 2.73642e-09 Final line search alpha, max atom move = 0.5 1.36821e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62917 | 0.62917 | 0.62917 | 0.0 | 81.43 Neigh | 0.040173 | 0.040173 | 0.040173 | 0.0 | 5.20 Comm | 0.023392 | 0.023392 | 0.023392 | 0.0 | 3.03 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.05 Other | | 0.07941 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 31 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 : 978875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978875 -23.01934 -23.01934 48.415226 -33.040228 41.945901 136.34 -23.01934 0 978900 -23.019884 -23.019884 -1.375252 0.0082243689 -0.61845114 -3.5155291 -23.019884 0 979000 -23.019946 -23.019946 -0.15061941 0.11741595 -0.99914494 0.42987076 -23.019946 0 979100 -23.019946 -23.019946 0.0085784572 0.016631651 0.052449918 -0.043346197 -23.019946 0 979200 -23.019946 -23.019946 0.00060122784 9.9343782e-05 0.0069779493 -0.0052736096 -23.019946 0 979259 -23.019946 -23.019946 1.5415506e-07 -2.0197064e-07 1.6824314e-06 -1.0179956e-06 -23.019946 0 Loop time of 1.2125 on 1 procs for 384 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0193400456 -23.0199461348 -23.0199461348 Force two-norm initial, final = 0.157507 3.52894e-08 Force max component initial, final = 0.141071 8.29774e-09 Final line search alpha, max atom move = 0.5 4.14887e-09 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0387 | 1.0387 | 1.0387 | 0.0 | 85.66 Neigh | 0.032197 | 0.032197 | 0.032197 | 0.0 | 2.66 Comm | 0.053761 | 0.053761 | 0.053761 | 0.0 | 4.43 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.04 Other | | 0.08731 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 29 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 : 979259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979259 -23.010836 -23.010836 44.550181 -27.388035 35.219909 125.81867 -23.010836 0 979300 -23.011322 -23.011322 -10.415982 -5.0073423 -2.2305688 -24.010036 -23.011322 0 979400 -23.011349 -23.011349 -0.18633962 -0.65781204 -0.055245622 0.15403882 -23.011349 0 979500 -23.011349 -23.011349 0.092303109 0.1053758 0.043147175 0.12838635 -23.011349 0 979600 -23.011349 -23.011349 -0.015584669 0.023110323 -0.011723494 -0.058140837 -23.011349 0 979700 -23.011349 -23.011349 0.0008581071 0.0069053689 -0.0037351919 -0.00059585569 -23.011349 0 979800 -23.011349 -23.011349 0.00037616477 0.00027360243 -0.00028531856 0.0011402104 -23.011349 0 979900 -23.011349 -23.011349 -2.0067041e-05 -5.2075032e-05 -9.8499948e-05 9.0373856e-05 -23.011349 0 980000 -23.011349 -23.011349 0.0001018921 3.1023465e-05 0.00015594861 0.00011870421 -23.011349 0 980100 -23.011349 -23.011349 -3.3560081e-07 -3.0287961e-07 -3.5875459e-07 -3.4516824e-07 -23.011349 0 980200 -23.011349 -23.011349 1.6848446e-09 -1.344604e-09 1.2503298e-08 -6.1041597e-09 -23.011349 0 980240 -23.011349 -23.011349 4.9918647e-10 7.370572e-10 3.8373125e-10 3.7677094e-10 -23.011349 0 Loop time of 2.23082 on 1 procs for 981 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 = -23.0108358656 -23.0113490179 -23.0113490179 Force two-norm initial, final = 0.143736 9.85342e-13 Force max component initial, final = 0.130222 7.6313e-13 Final line search alpha, max atom move = 1 7.6313e-13 Iterations, force evaluations = 981 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8911 | 1.8911 | 1.8911 | 0.0 | 84.77 Neigh | 0.025169 | 0.025169 | 0.025169 | 0.0 | 1.13 Comm | 0.061274 | 0.061274 | 0.061274 | 0.0 | 2.75 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.0010524 | 0.0010524 | 0.0010524 | 0.0 | 0.05 Other | | 0.252 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 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 : 980240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980240 -23.003755 -23.003755 37.332262 -21.700415 27.691145 106.00606 -23.003755 0 980300 -23.004107 -23.004107 -3.861891 -4.607569 -9.4334169 2.455313 -23.004107 0 980400 -23.00412 -23.00412 0.12779764 0.080559291 -0.031671046 0.33450468 -23.00412 0 980500 -23.00412 -23.00412 0.013331009 0.047610662 -0.01109582 0.0034781838 -23.00412 0 980600 -23.00412 -23.00412 -0.00083188608 -0.0060951727 0.00162133 0.0019781845 -23.00412 0 980613 -23.00412 -23.00412 7.7609125e-05 -1.3448845e-05 0.00012794161 0.00011833461 -23.00412 0 Loop time of 0.779311 on 1 procs for 373 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0037552311 -23.0041198358 -23.0041198358 Force two-norm initial, final = 0.120284 9.72663e-07 Force max component initial, final = 0.109745 2.23267e-07 Final line search alpha, max atom move = 0.5 1.11634e-07 Iterations, force evaluations = 373 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64242 | 0.64242 | 0.64242 | 0.0 | 82.43 Neigh | 0.03594 | 0.03594 | 0.03594 | 0.0 | 4.61 Comm | 0.022269 | 0.022269 | 0.022269 | 0.0 | 2.86 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.05 Other | | 0.0782 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 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 : 980613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980613 -22.99841 -22.99841 29.065207 -14.589723 20.68367 81.101675 -22.99841 0 980700 -22.998622 -22.998622 -2.499218 -2.3254444 -3.8309064 -1.3413033 -22.998622 0 980800 -22.998623 -22.998623 0.41560256 0.47410824 0.47969182 0.29300762 -22.998623 0 980900 -22.998623 -22.998623 0.16821779 0.1335721 0.25290115 0.11818012 -22.998623 0 981000 -22.998623 -22.998623 0.091524518 0.16024563 0.060539482 0.053788445 -22.998623 0 981100 -22.998623 -22.998623 0.000383305 0.00049921432 0.00026886491 0.00038183578 -22.998623 0 981200 -22.998623 -22.998623 -2.3286921e-05 -0.00012833212 8.7004189e-07 5.7601314e-05 -22.998623 0 981300 -22.998623 -22.998623 -6.209048e-06 -3.2976072e-05 -2.5242186e-05 3.9591114e-05 -22.998623 0 981389 -22.998623 -22.998623 -9.1196727e-07 -3.0106099e-06 3.3102338e-06 -3.0355257e-06 -22.998623 0 Loop time of 2.11396 on 1 procs for 776 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 = -22.9984100052 -22.9986231867 -22.9986231867 Force two-norm initial, final = 0.0914864 5.64221e-09 Force max component initial, final = 0.0839821 3.42835e-09 Final line search alpha, max atom move = 1 3.42835e-09 Iterations, force evaluations = 776 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7719 | 1.7719 | 1.7719 | 0.0 | 83.82 Neigh | 0.019146 | 0.019146 | 0.019146 | 0.0 | 0.91 Comm | 0.11052 | 0.11052 | 0.11052 | 0.0 | 5.23 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.04 Other | | 0.2114 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 981389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981389 -22.994926 -22.994926 17.960179 -11.17842 12.612563 52.446393 -22.994926 0 981400 -22.994999 -22.994999 -1.3069231 -1.892186 -1.1644042 -0.86417906 -22.994999 0 981500 -22.995017 -22.995017 -0.0080306305 -0.013813781 0.065359769 -0.075637879 -22.995017 0 981600 -22.995017 -22.995017 0.016800679 0.02582834 0.016145528 0.0084281707 -22.995017 0 981652 -22.995017 -22.995017 0.00015887812 0.00027390952 0.00063490068 -0.00043217585 -22.995017 0 Loop time of 0.479907 on 1 procs for 263 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 = -22.9949260625 -22.995017091 -22.995017091 Force two-norm initial, final = 0.0593324 1.37144e-06 Force max component initial, final = 0.0543191 6.57638e-07 Final line search alpha, max atom move = 1 6.57638e-07 Iterations, force evaluations = 263 525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41048 | 0.41048 | 0.41048 | 0.0 | 85.53 Neigh | 0.01298 | 0.01298 | 0.01298 | 0.0 | 2.70 Comm | 0.014884 | 0.014884 | 0.014884 | 0.0 | 3.10 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.06 Other | | 0.04121 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 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 : 981652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981652 -22.993369 -22.993369 8.5370991 -4.1911059 5.7494074 24.052996 -22.993369 0 981700 -22.993388 -22.993388 2.5019522 1.4357057 4.0021789 2.0679719 -22.993388 0 981800 -22.993388 -22.993388 -0.0068880424 -0.0073503957 -0.006616022 -0.0066977095 -22.993388 0 981900 -22.993388 -22.993388 -3.4666416e-05 -0.00011106803 -7.237401e-05 7.9442789e-05 -22.993388 0 982000 -22.993388 -22.993388 -3.4318886e-05 -5.4287539e-05 -1.4813295e-05 -3.3855824e-05 -22.993388 0 982100 -22.993388 -22.993388 -1.2946842e-07 -2.0152142e-07 -1.0825182e-07 -7.8632033e-08 -22.993388 0 982153 -22.993388 -22.993388 -1.4706386e-08 3.7860323e-08 -2.701879e-08 -5.4960692e-08 -22.993388 0 Loop time of 1.3945 on 1 procs for 501 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9933691122 -22.9933883127 -22.9933883127 Force two-norm initial, final = 0.0270119 8.95061e-11 Force max component initial, final = 0.0249148 5.69296e-11 Final line search alpha, max atom move = 1 5.69296e-11 Iterations, force evaluations = 501 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1553 | 1.1553 | 1.1553 | 0.0 | 82.85 Neigh | 0.006577 | 0.006577 | 0.006577 | 0.0 | 0.47 Comm | 0.064901 | 0.064901 | 0.064901 | 0.0 | 4.65 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.04 Other | | 0.167 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982153 -22.993742 -22.993742 -1.6957783 0.90223838 -1.1164904 -4.8730829 -22.993742 0 982200 -22.993743 -22.993743 0.15280266 -0.17125287 0.15344569 0.47621517 -22.993743 0 982300 -22.993743 -22.993743 -0.00072608966 -0.00085399776 -0.00072929886 -0.00059497235 -22.993743 0 982400 -22.993743 -22.993743 -1.1757937e-05 0.00024772995 -7.0877772e-05 -0.00021212598 -22.993743 0 982500 -22.993743 -22.993743 -9.5999642e-08 -2.0720266e-07 -3.6272725e-07 2.8193098e-07 -22.993743 0 982508 -22.993743 -22.993743 -5.0478994e-10 -6.4059875e-09 -2.6007763e-08 3.089938e-08 -22.993743 0 Loop time of 0.967832 on 1 procs for 355 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9937419312 -22.99374271 -22.99374271 Force two-norm initial, final = 0.00546191 2.44886e-10 Force max component initial, final = 0.00504796 4.20286e-11 Final line search alpha, max atom move = 0.5 2.10143e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78287 | 0.78287 | 0.78287 | 0.0 | 80.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049883 | 0.049883 | 0.049883 | 0.0 | 5.15 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.04 Other | | 0.1346 | | | 13.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 982508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982508 -22.996056 -22.996056 -11.497898 6.3068976 -7.4657136 -33.334878 -22.996056 0 982600 -22.996093 -22.996093 -0.1860846 0.34866027 -0.69303095 -0.21388313 -22.996093 0 982700 -22.996093 -22.996093 -0.033543221 -0.070598443 0.028486592 -0.058517813 -22.996093 0 982800 -22.996093 -22.996093 -0.0089291068 0.0093016077 -0.032865064 -0.0032238641 -22.996093 0 982900 -22.996093 -22.996093 0.00017269588 0.00013661475 4.0856279e-05 0.0003406166 -22.996093 0 983000 -22.996093 -22.996093 -3.447282e-05 -4.4383652e-05 -2.8630073e-05 -3.0404734e-05 -22.996093 0 983074 -22.996093 -22.996093 -5.8986803e-07 2.3102634e-06 -1.1367532e-06 -2.9431143e-06 -22.996093 0 Loop time of 1.03542 on 1 procs for 566 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 = -22.9960555817 -22.996092724 -22.996092724 Force two-norm initial, final = 0.0373608 4.13239e-09 Force max component initial, final = 0.0345307 3.04872e-09 Final line search alpha, max atom move = 1 3.04872e-09 Iterations, force evaluations = 566 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86016 | 0.86016 | 0.86016 | 0.0 | 83.07 Neigh | 0.0087693 | 0.0087693 | 0.0087693 | 0.0 | 0.85 Comm | 0.033705 | 0.033705 | 0.033705 | 0.0 | 3.26 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.06 Other | | 0.132 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983074 -23.000284 -23.000284 -20.633306 11.906772 -14.540088 -59.266601 -23.000284 0 983100 -23.000392 -23.000392 3.6701735 4.5702179 9.366394 -2.9260915 -23.000392 0 983200 -23.000405 -23.000405 -1.9188081 -1.2512948 -1.2868435 -3.2182861 -23.000405 0 983300 -23.000406 -23.000406 0.051913232 -0.39235949 0.63058444 -0.082485251 -23.000406 0 983400 -23.000406 -23.000406 0.079715049 -0.21640094 0.24077921 0.21476687 -23.000406 0 983500 -23.000406 -23.000406 -0.0021118267 -0.0035947428 -0.0028283623 8.7624881e-05 -23.000406 0 983600 -23.000406 -23.000406 -0.0026824719 -0.0033778339 -0.001899878 -0.0027697038 -23.000406 0 983602 -23.000406 -23.000406 0.0015229232 0.0016837426 0.00089153293 0.0019934939 -23.000406 0 Loop time of 0.964363 on 1 procs for 528 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 = -23.000283758 -23.0004064922 -23.0004064922 Force two-norm initial, final = 0.0669247 3.00454e-06 Force max component initial, final = 0.061388 2.06488e-06 Final line search alpha, max atom move = 1 2.06488e-06 Iterations, force evaluations = 528 1055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80301 | 0.80301 | 0.80301 | 0.0 | 83.27 Neigh | 0.015193 | 0.015193 | 0.015193 | 0.0 | 1.58 Comm | 0.031037 | 0.031037 | 0.031037 | 0.0 | 3.22 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.06 Other | | 0.1144 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 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 : 983602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983602 -23.006319 -23.006319 -29.27755 16.247225 -20.774117 -83.305759 -23.006319 0 983700 -23.006566 -23.006566 0.43568158 0.64607059 0.31166365 0.34931048 -23.006566 0 983800 -23.006566 -23.006566 0.0021806545 0.018797069 0.016781195 -0.029036301 -23.006566 0 983900 -23.006566 -23.006566 -0.0098365764 -0.01233908 -0.0085898709 -0.0085807782 -23.006566 0 983979 -23.006566 -23.006566 7.2695461e-05 6.9410685e-05 -5.9938761e-05 0.00020861446 -23.006566 0 Loop time of 0.940222 on 1 procs for 377 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 = -23.0063186214 -23.0065663773 -23.0065663773 Force two-norm initial, final = 0.0940785 7.81877e-07 Force max component initial, final = 0.0862755 2.16056e-07 Final line search alpha, max atom move = 1 2.16056e-07 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82838 | 0.82838 | 0.82838 | 0.0 | 88.10 Neigh | 0.01135 | 0.01135 | 0.01135 | 0.0 | 1.21 Comm | 0.037276 | 0.037276 | 0.037276 | 0.0 | 3.96 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.04 Other | | 0.06272 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 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 : 983979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983979 -23.013957 -23.013957 -36.400266 21.339407 -27.101844 -103.43836 -23.013957 0 984000 -23.014302 -23.014302 -2.6143246 -1.8087023 -3.9101972 -2.1240743 -23.014302 0 984100 -23.014347 -23.014347 0.53052323 1.2164718 0.37036204 0.0047358056 -23.014347 0 984200 -23.014348 -23.014348 0.15258823 0.40859317 -0.087484427 0.13665596 -23.014348 0 984300 -23.014348 -23.014348 0.20551224 0.035533532 0.34554703 0.23545617 -23.014348 0 984400 -23.014348 -23.014348 0.011594488 0.087051966 -0.020439451 -0.031829051 -23.014348 0 984500 -23.014348 -23.014348 -0.00036508202 -0.00065444911 -0.00076581267 0.00032501571 -23.014348 0 984600 -23.014348 -23.014348 2.8045667e-06 -9.0772008e-07 8.5411305e-06 7.8028972e-07 -23.014348 0 984700 -23.014348 -23.014348 1.2299678e-08 -3.5610916e-07 -1.0130779e-07 4.9431598e-07 -23.014348 0 984800 -23.014348 -23.014348 -1.6621697e-09 -9.3832081e-10 -4.7026204e-09 6.5443207e-10 -23.014348 0 984823 -23.014348 -23.014348 2.3646511e-09 2.0578939e-09 6.6777574e-09 -1.6416979e-09 -23.014348 0 Loop time of 1.80139 on 1 procs for 844 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 = -23.0139567992 -23.014348258 -23.014348258 Force two-norm initial, final = 0.117384 9.65298e-12 Force max component initial, final = 0.107104 6.91301e-12 Final line search alpha, max atom move = 1 6.91301e-12 Iterations, force evaluations = 844 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5197 | 1.5197 | 1.5197 | 0.0 | 84.36 Neigh | 0.034005 | 0.034005 | 0.034005 | 0.0 | 1.89 Comm | 0.093381 | 0.093381 | 0.093381 | 0.0 | 5.18 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.05 Other | | 0.1532 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 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 : 984823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984823 -23.022822 -23.022822 -41.541799 26.044752 -33.265944 -117.40421 -23.022822 0 984900 -23.023332 -23.023332 -14.679955 -5.7998243 -21.062086 -17.177955 -23.023332 0 985000 -23.023337 -23.023337 0.038672344 0.04807169 0.037598659 0.030346684 -23.023337 0 985100 -23.023338 -23.023338 0.033481133 0.073863084 0.016820091 0.0097602236 -23.023338 0 985178 -23.023338 -23.023338 -5.0962395e-07 -1.0609237e-05 2.3669025e-06 6.7134625e-06 -23.023338 0 Loop time of 0.777236 on 1 procs for 355 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0228219336 -23.0233375374 -23.0233375374 Force two-norm initial, final = 0.134284 3.98278e-07 Force max component initial, final = 0.121535 9.55538e-08 Final line search alpha, max atom move = 0.5 4.77769e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62132 | 0.62132 | 0.62132 | 0.0 | 79.94 Neigh | 0.038804 | 0.038804 | 0.038804 | 0.0 | 4.99 Comm | 0.022274 | 0.022274 | 0.022274 | 0.0 | 2.87 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.05 Other | | 0.09434 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 985178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985178 -23.032193 -23.032193 -42.756135 31.698042 -38.630883 -121.33556 -23.032193 0 985200 -23.032692 -23.032692 -3.6757578 -1.7949071 -6.6625287 -2.5698376 -23.032692 0 985300 -23.032751 -23.032751 -1.7619243 -0.89940646 -2.2977749 -2.0885917 -23.032751 0 985400 -23.032751 -23.032751 -0.13814215 0.064751869 -0.1251203 -0.35405801 -23.032751 0 985500 -23.032752 -23.032752 -0.16341904 0.15420998 -0.37901242 -0.26545467 -23.032752 0 985600 -23.032752 -23.032752 -0.0013810021 -0.001069482 -0.0016237234 -0.0014498008 -23.032752 0 985700 -23.032752 -23.032752 0.00027305131 -0.0023701145 -0.00048253388 0.0036718023 -23.032752 0 985800 -23.032752 -23.032752 0.00047086067 0.0012903226 0.00068752569 -0.00056526624 -23.032752 0 985900 -23.032752 -23.032752 2.7260328e-05 -0.00058693804 -0.00054337393 0.001212093 -23.032752 0 985936 -23.032752 -23.032752 -0.00078852483 0.00036664449 -6.5775291e-05 -0.0026664437 -23.032752 0 Loop time of 2.11943 on 1 procs for 758 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 = -23.0321926707 -23.0327515609 -23.0327515609 Force two-norm initial, final = 0.141087 2.81476e-06 Force max component initial, final = 0.125569 2.75965e-06 Final line search alpha, max atom move = 1 2.75965e-06 Iterations, force evaluations = 758 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8263 | 1.8263 | 1.8263 | 0.0 | 86.17 Neigh | 0.043667 | 0.043667 | 0.043667 | 0.0 | 2.06 Comm | 0.070016 | 0.070016 | 0.070016 | 0.0 | 3.30 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.04 Other | | 0.1784 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 985936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985936 -23.040833 -23.040833 -39.263461 36.478348 -42.760137 -111.5086 -23.040833 0 986000 -23.04129 -23.04129 2.5881583 10.445268 7.6528664 -10.33366 -23.04129 0 986100 -23.041301 -23.041301 0.10413648 0.094248584 0.049992768 0.16816807 -23.041301 0 986200 -23.041301 -23.041301 -0.0150398 -0.023270536 -0.007822317 -0.014026546 -23.041301 0 986300 -23.041301 -23.041301 1.1356259e-06 0.00016656145 -0.00014417123 -1.8983348e-05 -23.041301 0 986400 -23.041301 -23.041301 -2.1575464e-06 -5.2407194e-08 2.2224933e-07 -6.6424812e-06 -23.041301 0 986497 -23.041301 -23.041301 1.4785478e-09 3.9512522e-09 1.4708729e-09 -9.8648162e-10 -23.041301 0 Loop time of 1.66148 on 1 procs for 561 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 = -23.0408325925 -23.0413011751 -23.0413011751 Force two-norm initial, final = 0.133835 1.23363e-11 Force max component initial, final = 0.115367 4.08616e-12 Final line search alpha, max atom move = 1 4.08616e-12 Iterations, force evaluations = 561 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3018 | 1.3018 | 1.3018 | 0.0 | 78.35 Neigh | 0.080151 | 0.080151 | 0.080151 | 0.0 | 4.82 Comm | 0.091569 | 0.091569 | 0.091569 | 0.0 | 5.51 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.04 Other | | 0.1872 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 986497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986497 -23.046936 -23.046936 -26.420526 41.327019 -44.275853 -76.312745 -23.046936 0 986500 -23.046966 -23.046966 6.0450413 -41.250464 43.558505 15.827083 -23.046966 0 986600 -23.047164 -23.047164 -0.38161343 -0.85464975 0.20538657 -0.4955771 -23.047164 0 986700 -23.047165 -23.047165 -0.068802084 -0.15120736 -0.056473408 0.0012745162 -23.047165 0 986800 -23.047165 -23.047165 -0.013825907 -0.028828567 -0.014513003 0.0018638497 -23.047165 0 986883 -23.047165 -23.047165 -1.1025884e-05 -1.7156549e-05 -8.1920077e-06 -7.7290954e-06 -23.047165 0 Loop time of 0.917095 on 1 procs for 386 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0469356068 -23.047165087 -23.047165087 Force two-norm initial, final = 0.103699 2.76412e-07 Force max component initial, final = 0.0789338 6.07878e-08 Final line search alpha, max atom move = 0.5 3.03939e-08 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76261 | 0.76261 | 0.76261 | 0.0 | 83.15 Neigh | 0.020026 | 0.020026 | 0.020026 | 0.0 | 2.18 Comm | 0.022364 | 0.022364 | 0.022364 | 0.0 | 2.44 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.05 Other | | 0.1116 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 986883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986883 -23.048304 -23.048304 -4.1394045 44.548197 -42.094059 -14.872351 -23.048304 0 986900 -23.048321 -23.048321 1.5995533 0.80295175 1.6899731 2.3057349 -23.048321 0 987000 -23.048322 -23.048322 0.1154389 0.41525295 0.2563206 -0.32525686 -23.048322 0 987100 -23.048323 -23.048323 -0.11667815 -0.084711169 -0.00022758671 -0.26509569 -23.048323 0 987200 -23.048323 -23.048323 -0.080734536 -0.047580042 -0.0033728723 -0.19125069 -23.048323 0 987300 -23.048323 -23.048323 0.0086463968 -6.7188586e-05 0.02578499 0.00022138932 -23.048323 0 987400 -23.048323 -23.048323 -8.1944986e-06 -1.2849471e-05 -8.9557548e-06 -2.7782699e-06 -23.048323 0 987500 -23.048323 -23.048323 8.0346128e-07 1.403958e-05 -3.9616507e-06 -7.667545e-06 -23.048323 0 987600 -23.048323 -23.048323 -6.2254209e-09 -1.3238922e-08 -5.6489459e-10 -4.8724464e-09 -23.048323 0 987641 -23.048323 -23.048323 5.5074198e-10 -2.1019619e-09 1.0546415e-09 2.6995464e-09 -23.048323 0 Loop time of 2.26705 on 1 procs for 758 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 = -23.0483040209 -23.048322569 -23.048322569 Force two-norm initial, final = 0.0654412 4.13583e-12 Force max component initial, final = 0.0460708 2.79186e-12 Final line search alpha, max atom move = 1 2.79186e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9252 | 1.9252 | 1.9252 | 0.0 | 84.92 Neigh | 0.0036852 | 0.0036852 | 0.0036852 | 0.0 | 0.16 Comm | 0.1129 | 0.1129 | 0.1129 | 0.0 | 4.98 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.04 Other | | 0.2242 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 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 : 987641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987641 -23.043267 -23.043267 24.416646 43.842779 -36.002755 65.409913 -23.043267 0 987700 -23.04342 -23.04342 -0.26605086 -0.24512744 -0.3890646 -0.16396055 -23.04342 0 987800 -23.043422 -23.043422 -0.304968 -0.25718111 -0.36443458 -0.29328832 -23.043422 0 987900 -23.043422 -23.043422 0.012022161 -0.051793701 -0.033995952 0.12185614 -23.043422 0 988000 -23.043422 -23.043422 0.019909967 0.0096598821 0.030680485 0.019389534 -23.043422 0 988100 -23.043422 -23.043422 8.0324406e-05 6.9472288e-05 6.766349e-05 0.00010383744 -23.043422 0 988200 -23.043422 -23.043422 1.2127507e-06 3.3110809e-07 -4.6595329e-07 3.7730974e-06 -23.043422 0 988226 -23.043422 -23.043422 -5.6230514e-09 7.9205942e-08 -1.2578446e-07 2.9709369e-08 -23.043422 0 Loop time of 1.79688 on 1 procs for 585 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0432669504 -23.0434223274 -23.0434223274 Force two-norm initial, final = 0.091991 2.02581e-10 Force max component initial, final = 0.0676438 1.30119e-10 Final line search alpha, max atom move = 0.5 6.50596e-11 Iterations, force evaluations = 585 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5713 | 1.5713 | 1.5713 | 0.0 | 87.44 Neigh | 0.024992 | 0.024992 | 0.024992 | 0.0 | 1.39 Comm | 0.060538 | 0.060538 | 0.060538 | 0.0 | 3.37 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.04 Other | | 0.1393 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 988226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988226 -23.031846 -23.031846 55.163984 38.563486 -26.663742 153.59221 -23.031846 0 988300 -23.032608 -23.032608 1.1184547 -1.373345 1.2273978 3.5013112 -23.032608 0 988400 -23.032628 -23.032628 0.19461528 0.19383741 0.093092898 0.29691554 -23.032628 0 988500 -23.032629 -23.032629 0.023549703 0.038950181 -0.020022003 0.05172093 -23.032629 0 988600 -23.032629 -23.032629 -0.0023369726 -0.0092083373 -0.0051148938 0.0073123134 -23.032629 0 988700 -23.032629 -23.032629 -0.0028984331 4.0976295e-05 -0.0070804463 -0.0016558292 -23.032629 0 988800 -23.032629 -23.032629 -9.8128185e-06 -2.4273194e-05 -1.7291345e-05 1.2126083e-05 -23.032629 0 988900 -23.032629 -23.032629 -1.9954191e-07 -3.8893549e-07 -1.6111979e-07 -4.857045e-08 -23.032629 0 988956 -23.032629 -23.032629 7.3661096e-09 -2.8060484e-08 4.0507687e-08 9.6511261e-09 -23.032629 0 Loop time of 1.84987 on 1 procs for 730 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0318464246 -23.032628615 -23.032628615 Force two-norm initial, final = 0.173262 1.42606e-10 Force max component initial, final = 0.15886 4.19142e-11 Final line search alpha, max atom move = 0.5 2.09571e-11 Iterations, force evaluations = 730 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5022 | 1.5022 | 1.5022 | 0.0 | 81.20 Neigh | 0.091889 | 0.091889 | 0.091889 | 0.0 | 4.97 Comm | 0.058285 | 0.058285 | 0.058285 | 0.0 | 3.15 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.05 Other | | 0.1965 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 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 : 988956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988956 -23.015978 -23.015978 80.141366 29.987927 -16.521825 226.958 -23.015978 0 989000 -23.01752 -23.01752 4.2264138 5.1851954 0.61488368 6.8791624 -23.01752 0 989100 -23.017579 -23.017579 -2.4953992 -0.8401002 -3.1534224 -3.492675 -23.017579 0 989200 -23.01758 -23.01758 0.38511179 0.17896291 0.57432556 0.4020469 -23.01758 0 989300 -23.017581 -23.017581 -0.065938352 0.37513559 -0.49809764 -0.074853007 -23.017581 0 989386 -23.017581 -23.017581 0.011708509 0.012052427 0.0097696474 0.013303454 -23.017581 0 Loop time of 0.837211 on 1 procs for 430 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 = -23.0159776118 -23.0175805695 -23.0175805695 Force two-norm initial, final = 0.248136 2.57886e-05 Force max component initial, final = 0.234814 1.37626e-05 Final line search alpha, max atom move = 1 1.37626e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68358 | 0.68358 | 0.68358 | 0.0 | 81.65 Neigh | 0.041148 | 0.041148 | 0.041148 | 0.0 | 4.91 Comm | 0.028364 | 0.028364 | 0.028364 | 0.0 | 3.39 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.06 Other | | 0.08349 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 989386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989386 -22.998282 -22.998282 92.706835 17.290794 -8.675186 269.5049 -22.998282 0 989400 -23.000063 -23.000063 -64.038266 -113.69042 -45.294501 -33.129873 -23.000063 0 989500 -23.000446 -23.000446 -0.086276825 -0.20173853 -0.0010323372 -0.056059607 -23.000446 0 989600 -23.000447 -23.000447 0.23932376 0.071703242 0.61265343 0.03361462 -23.000447 0 989700 -23.000447 -23.000447 -0.0019146377 0.0031134547 -0.0084952044 -0.00036216348 -23.000447 0 989800 -23.000447 -23.000447 -0.0013430648 -0.0004542355 0.00025286069 -0.0038278196 -23.000447 0 989900 -23.000447 -23.000447 9.2375016e-05 0.00012510257 0.00018495484 -3.2932358e-05 -23.000447 0 990000 -23.000447 -23.000447 0.00028550027 0.00015049059 0.00012467802 0.00058133219 -23.000447 0 990092 -23.000447 -23.000447 -1.9770427e-08 -1.0434827e-06 8.3630526e-07 1.4786616e-07 -23.000447 0 Loop time of 1.86072 on 1 procs for 706 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9982817904 -23.0004465917 -23.0004465917 Force two-norm initial, final = 0.292184 2.72573e-08 Force max component initial, final = 0.278962 5.83634e-09 Final line search alpha, max atom move = 0.5 2.91817e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5253 | 1.5253 | 1.5253 | 0.0 | 81.97 Neigh | 0.074936 | 0.074936 | 0.074936 | 0.0 | 4.03 Comm | 0.071907 | 0.071907 | 0.071907 | 0.0 | 3.86 Output | 0.01634 | 0.01634 | 0.01634 | 0.0 | 0.88 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.05 Other | | 0.1714 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 990092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990092 -22.980724 -22.980724 95.527555 5.9961692 -3.1246561 283.71115 -22.980724 0 990100 -22.982336 -22.982336 -72.383729 -109.32839 -116.76392 8.9411173 -22.982336 0 990200 -22.983031 -22.983031 -9.670027e-05 -0.53282163 0.33092875 0.20160278 -22.983031 0 990300 -22.983048 -22.983048 0.16286356 0.75155811 -0.94678815 0.68382072 -22.983048 0 990400 -22.983048 -22.983048 -0.070280635 -0.057996214 -0.051496534 -0.10134916 -22.983048 0 990500 -22.983048 -22.983048 0.0045532566 0.074125977 -0.087883373 0.027417166 -22.983048 0 990600 -22.983048 -22.983048 0.0088543219 0.011471094 0.0045435499 0.010548321 -22.983048 0 990700 -22.983048 -22.983048 0.00053236883 0.0008353483 0.0016506342 -0.00088887597 -22.983048 0 990798 -22.983048 -22.983048 -1.5472681e-08 -2.7402659e-07 2.8204908e-06 -2.5928823e-06 -22.983048 0 Loop time of 2.33326 on 1 procs for 706 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9807242831 -22.9830484248 -22.9830484248 Force two-norm initial, final = 0.306702 2.37025e-08 Force max component initial, final = 0.293825 6.03599e-09 Final line search alpha, max atom move = 0.5 3.01799e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8709 | 1.8709 | 1.8709 | 0.0 | 80.18 Neigh | 0.11277 | 0.11277 | 0.11277 | 0.0 | 4.83 Comm | 0.079903 | 0.079903 | 0.079903 | 0.0 | 3.42 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.04 Other | | 0.2687 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 47 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 : 990798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990798 -22.964441 -22.964441 90.912267 -2.3135155 -0.77757442 275.82789 -22.964441 0 990800 -22.964596 -22.964596 8.3003111 35.062353 36.268417 -46.429837 -22.964596 0 990900 -22.966596 -22.966596 1.1930455 1.2413245 1.1262986 1.2115135 -22.966596 0 991000 -22.966603 -22.966603 -0.19622766 -0.65315155 0.14877053 -0.084301961 -22.966603 0 991100 -22.966604 -22.966604 -0.18509088 -0.085615567 -0.38799901 -0.081658077 -22.966604 0 991200 -22.966604 -22.966604 -0.004080077 -0.0022592359 -0.0059293016 -0.0040516936 -22.966604 0 991300 -22.966604 -22.966604 -0.00073745425 -0.0007450804 -0.00061861617 -0.00084866617 -22.966604 0 991309 -22.966604 -22.966604 0.00050293611 0.00063117364 0.00035367972 0.00052395497 -22.966604 0 Loop time of 1.75696 on 1 procs for 511 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 = -22.9644411481 -22.9666035193 -22.9666035193 Force two-norm initial, final = 0.297909 1.0324e-06 Force max component initial, final = 0.285825 6.54498e-07 Final line search alpha, max atom move = 1 6.54498e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4286 | 1.4286 | 1.4286 | 0.0 | 81.31 Neigh | 0.093188 | 0.093188 | 0.093188 | 0.0 | 5.30 Comm | 0.060783 | 0.060783 | 0.060783 | 0.0 | 3.46 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.04 Other | | 0.1736 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 39 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991309 -22.949918 -22.949918 83.074696 -7.544242 1.9649711 254.80336 -22.949918 0 991400 -22.951738 -22.951738 -1.2070899 2.3529918 -2.9408729 -3.0333886 -22.951738 0 991500 -22.951748 -22.951748 0.017460219 -0.40373068 -0.075851415 0.53196275 -22.951748 0 991600 -22.951748 -22.951748 -0.012026661 -0.0077012007 -0.012532112 -0.015846671 -22.951748 0 991664 -22.951748 -22.951748 -1.9025891e-05 8.2279891e-05 -7.0391209e-05 -6.8966355e-05 -22.951748 0 Loop time of 0.906211 on 1 procs for 355 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9499175271 -22.9517484133 -22.9517484133 Force two-norm initial, final = 0.275118 7.27792e-07 Force max component initial, final = 0.26419 1.69298e-07 Final line search alpha, max atom move = 0.5 8.46492e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6815 | 0.6815 | 0.6815 | 0.0 | 75.20 Neigh | 0.09587 | 0.09587 | 0.09587 | 0.0 | 10.58 Comm | 0.021241 | 0.021241 | 0.021241 | 0.0 | 2.34 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.04 Other | | 0.1072 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59614 ave 59614 max 59614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59614 Ave neighs/atom = 513.914 Neighbor list builds = 37 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 : 991664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991664 -22.955149 -22.955149 -17.24231 -3.9515225 5.5678881 -53.343295 -22.955149 0 991700 -22.955236 -22.955236 0.064616905 2.4285674 -3.6284434 1.3937267 -22.955236 0 991800 -22.955243 -22.955243 3.1947518 3.6545761 2.5306118 3.3990674 -22.955243 0 991900 -22.955244 -22.955244 0.0063813576 0.052979254 0.37482988 -0.40866506 -22.955244 0 992000 -22.955244 -22.955244 -0.056145917 0.007521747 -0.24351285 0.067553352 -22.955244 0 992100 -22.955244 -22.955244 0.024913196 0.023767042 0.041496779 0.0094757665 -22.955244 0 992200 -22.955244 -22.955244 -0.011950509 -0.022910107 -0.00099210585 -0.011949312 -22.955244 0 992241 -22.955244 -22.955244 -0.013369562 -0.019269122 -0.012130597 -0.008708967 -22.955244 0 Loop time of 0.887846 on 1 procs for 577 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 = -22.9551492654 -22.955244212 -22.955244212 Force two-norm initial, final = 0.0579799 2.62618e-05 Force max component initial, final = 0.0553388 1.99875e-05 Final line search alpha, max atom move = 1 1.99875e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7532 | 0.7532 | 0.7532 | 0.0 | 84.83 Neigh | 0.0080807 | 0.0080807 | 0.0080807 | 0.0 | 0.91 Comm | 0.031678 | 0.031678 | 0.031678 | 0.0 | 3.57 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.07 Other | | 0.09413 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59566 ave 59566 max 59566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59566 Ave neighs/atom = 513.5 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992241 -22.940842 -22.940842 73.472393 -9.6590918 3.6840787 226.39219 -22.940842 0 992300 -22.942241 -22.942241 -4.582505 -3.5814389 -4.052989 -6.1130871 -22.942241 0 992400 -22.942279 -22.942279 -0.33573995 -0.22478589 -0.36727472 -0.41515926 -22.942279 0 992500 -22.94228 -22.94228 0.028240229 0.020996606 0.020762692 0.04296139 -22.94228 0 992600 -22.94228 -22.94228 0.0063134009 -0.05420205 0.068893541 0.0042487114 -22.94228 0 992700 -22.94228 -22.94228 1.4415701e-05 4.7137943e-05 3.4939064e-05 -3.8829903e-05 -22.94228 0 992800 -22.94228 -22.94228 -2.7115976e-06 1.9334089e-07 -2.0543503e-06 -6.2737833e-06 -22.94228 0 992900 -22.94228 -22.94228 -1.0993908e-06 -9.2846211e-07 -1.1336723e-06 -1.236038e-06 -22.94228 0 993000 -22.94228 -22.94228 -1.7745049e-08 -2.608746e-08 6.8462095e-09 -3.3993898e-08 -22.94228 0 993072 -22.94228 -22.94228 -8.9101245e-09 -4.3036569e-09 -9.8852753e-09 -1.2541441e-08 -22.94228 0 Loop time of 2.47832 on 1 procs for 831 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 = -22.9408415631 -22.9422795675 -22.9422795675 Force two-norm initial, final = 0.24434 1.786e-11 Force max component initial, final = 0.23483 1.30087e-11 Final line search alpha, max atom move = 1 1.30087e-11 Iterations, force evaluations = 831 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0641 | 2.0641 | 2.0641 | 0.0 | 83.29 Neigh | 0.066288 | 0.066288 | 0.066288 | 0.0 | 2.67 Comm | 0.098451 | 0.098451 | 0.098451 | 0.0 | 3.97 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.04 Other | | 0.2483 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59537 ave 59537 max 59537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59537 Ave neighs/atom = 513.25 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 : 993072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993072 -22.930164 -22.930164 61.540278 -12.901561 4.1225348 193.39986 -22.930164 0 993100 -22.931143 -22.931143 -8.868063 -3.2235796 -2.2796056 -21.101004 -22.931143 0 993200 -22.931227 -22.931227 1.7444721 3.7264224 -3.9816984 5.4886922 -22.931227 0 993300 -22.93123 -22.93123 0.14416457 0.07999581 0.044511542 0.30798635 -22.93123 0 993400 -22.931231 -22.931231 0.25161283 0.12658468 0.34619809 0.28205572 -22.931231 0 993500 -22.931231 -22.931231 0.010397036 0.1051859 -0.050627298 -0.023367498 -22.931231 0 993600 -22.931231 -22.931231 -0.00069998887 6.147447e-05 -0.00040154936 -0.0017598917 -22.931231 0 993700 -22.931231 -22.931231 -3.1838962e-05 -6.0832722e-05 -3.725204e-05 2.5678779e-06 -22.931231 0 993703 -22.931231 -22.931231 -1.6835924e-05 -3.198425e-05 -5.5335672e-05 3.6812149e-05 -22.931231 0 Loop time of 1.90605 on 1 procs for 631 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 = -22.9301638632 -22.9312308665 -22.9312308665 Force two-norm initial, final = 0.20904 2.50126e-07 Force max component initial, final = 0.200709 5.74489e-08 Final line search alpha, max atom move = 1 5.74489e-08 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5401 | 1.5401 | 1.5401 | 0.0 | 80.80 Neigh | 0.067477 | 0.067477 | 0.067477 | 0.0 | 3.54 Comm | 0.071001 | 0.071001 | 0.071001 | 0.0 | 3.73 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.03 Other | | 0.2267 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59545 ave 59545 max 59545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59545 Ave neighs/atom = 513.319 Neighbor list builds = 40 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 : 993703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993703 -22.921336 -22.921336 50.996514 -11.989529 3.4925897 161.48648 -22.921336 0 993800 -22.922083 -22.922083 -0.078290681 -9.5636588 6.1754046 3.1533821 -22.922083 0 993900 -22.922086 -22.922086 -0.7393775 -0.95704691 -0.37376683 -0.88731875 -22.922086 0 994000 -22.922086 -22.922086 -0.04692693 -0.042835084 -0.046427629 -0.051518077 -22.922086 0 994100 -22.922086 -22.922086 0.0078286213 0.016139528 0.0046497567 0.0026965789 -22.922086 0 994200 -22.922086 -22.922086 -0.0010879294 -0.0022750254 0.0031442547 -0.0041330173 -22.922086 0 994300 -22.922086 -22.922086 -0.001012093 -0.0010400051 -0.0011277739 -0.00086850013 -22.922086 0 994367 -22.922086 -22.922086 7.0887421e-06 -0.00019153842 -3.934989e-05 0.00025215453 -22.922086 0 Loop time of 2.00924 on 1 procs for 664 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 = -22.9213359324 -22.9220855822 -22.9220855822 Force two-norm initial, final = 0.174557 3.32025e-07 Force max component initial, final = 0.167662 2.61797e-07 Final line search alpha, max atom move = 1 2.61797e-07 Iterations, force evaluations = 664 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7409 | 1.7409 | 1.7409 | 0.0 | 86.65 Neigh | 0.083516 | 0.083516 | 0.083516 | 0.0 | 4.16 Comm | 0.083151 | 0.083151 | 0.083151 | 0.0 | 4.14 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.04 Other | | 0.1008 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59516 ave 59516 max 59516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59516 Ave neighs/atom = 513.069 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 : 994367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994367 -22.914302 -22.914302 39.635828 -11.727978 2.3707316 128.26473 -22.914302 0 994400 -22.914751 -22.914751 12.989125 30.615522 0.083130508 8.2687213 -22.914751 0 994500 -22.914783 -22.914783 1.7136737 2.9896722 2.0788388 0.072510142 -22.914783 0 994600 -22.914784 -22.914784 -0.42436358 -0.71519526 -1.0924615 0.53456601 -22.914784 0 994700 -22.914785 -22.914785 -0.34585609 0.16474813 -0.49308552 -0.70923089 -22.914785 0 994800 -22.914785 -22.914785 0.0014521062 0.0002779973 0.00091944346 0.0031588779 -22.914785 0 994900 -22.914785 -22.914785 0.00010670006 2.8956896e-05 0.00024468973 4.645355e-05 -22.914785 0 995000 -22.914785 -22.914785 1.2830195e-05 1.8287348e-05 6.9020184e-06 1.3301219e-05 -22.914785 0 995100 -22.914785 -22.914785 1.121379e-06 1.1552956e-06 -4.0487992e-07 2.6137212e-06 -22.914785 0 995200 -22.914785 -22.914785 -2.5364103e-09 -1.2051622e-06 -3.664123e-07 1.5639652e-06 -22.914785 0 995300 -22.914785 -22.914785 -2.7918779e-09 -7.0021119e-07 5.6956571e-07 1.2226984e-07 -22.914785 0 995400 -22.914785 -22.914785 2.0232077e-07 -3.4781451e-07 7.3568304e-07 2.1909379e-07 -22.914785 0 995500 -22.914785 -22.914785 8.2496784e-09 4.3110791e-08 7.0068744e-08 -8.84305e-08 -22.914785 0 995585 -22.914785 -22.914785 -2.4957592e-08 -2.4358205e-09 1.5255674e-08 -8.7692629e-08 -22.914785 0 Loop time of 2.80864 on 1 procs for 1218 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 = -22.9143019923 -22.9147851109 -22.9147851109 Force two-norm initial, final = 0.13885 1.43832e-10 Force max component initial, final = 0.133219 9.10797e-11 Final line search alpha, max atom move = 1 9.10797e-11 Iterations, force evaluations = 1218 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3876 | 2.3876 | 2.3876 | 0.0 | 85.01 Neigh | 0.057882 | 0.057882 | 0.057882 | 0.0 | 2.06 Comm | 0.088073 | 0.088073 | 0.088073 | 0.0 | 3.14 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.01 Modify | 0.0012662 | 0.0012662 | 0.0012662 | 0.0 | 0.05 Other | | 0.2736 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59476 ave 59476 max 59476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59476 Ave neighs/atom = 512.724 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 : 995585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995585 -22.908984 -22.908984 30.314901 -8.8911705 2.2037037 97.63217 -22.908984 0 995600 -22.90922 -22.90922 -11.647374 24.907721 -14.541293 -45.308548 -22.90922 0 995700 -22.909265 -22.909265 -0.1360707 -0.467776 -0.29103895 0.35060286 -22.909265 0 995800 -22.909265 -22.909265 -0.1266 -0.41081181 -0.36271272 0.39372452 -22.909265 0 995900 -22.909266 -22.909266 -0.044656339 0.0964133 0.080062757 -0.31044507 -22.909266 0 996000 -22.909266 -22.909266 -0.0014779481 -0.00025045526 -0.0051547483 0.00097135929 -22.909266 0 996100 -22.909266 -22.909266 -0.0046683219 0.0042678437 -0.0035940232 -0.014678786 -22.909266 0 996158 -22.909266 -22.909266 -0.00094574647 -0.001652653 -0.0017759169 0.00059133043 -22.909266 0 Loop time of 1.72919 on 1 procs for 573 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 = -22.9089840949 -22.9092658172 -22.9092658172 Force two-norm initial, final = 0.105635 2.6855e-06 Force max component initial, final = 0.101434 1.84545e-06 Final line search alpha, max atom move = 1 1.84545e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4774 | 1.4774 | 1.4774 | 0.0 | 85.44 Neigh | 0.080969 | 0.080969 | 0.080969 | 0.0 | 4.68 Comm | 0.031002 | 0.031002 | 0.031002 | 0.0 | 1.79 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.04 Other | | 0.139 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 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 : 996158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996158 -22.905319 -22.905319 20.898734 -6.6006583 1.9686536 67.328207 -22.905319 0 996200 -22.905448 -22.905448 -1.0463904 -2.490828 -1.0303217 0.3819784 -22.905448 0 996300 -22.905454 -22.905454 -0.3743275 -0.72105722 -0.68798614 0.28606087 -22.905454 0 996400 -22.905454 -22.905454 -0.019354875 -0.11701257 0.086463637 -0.027515693 -22.905454 0 996500 -22.905454 -22.905454 -0.01226901 0.042760582 -0.0086317053 -0.070935906 -22.905454 0 996600 -22.905454 -22.905454 -0.0024167249 0.00096322963 -0.0073312679 -0.00088213643 -22.905454 0 996691 -22.905454 -22.905454 0.00065206654 0.0010142292 -0.00074364081 0.0016856112 -22.905454 0 Loop time of 1.60746 on 1 procs for 533 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 = -22.9053185892 -22.9054542943 -22.9054542943 Force two-norm initial, final = 0.0728815 2.54338e-06 Force max component initial, final = 0.069966 1.75166e-06 Final line search alpha, max atom move = 1 1.75166e-06 Iterations, force evaluations = 533 1065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2756 | 1.2756 | 1.2756 | 0.0 | 79.36 Neigh | 0.073019 | 0.073019 | 0.073019 | 0.0 | 4.54 Comm | 0.065228 | 0.065228 | 0.065228 | 0.0 | 4.06 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.04 Other | | 0.1928 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59474 ave 59474 max 59474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59474 Ave neighs/atom = 512.707 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 : 996691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996691 -22.903249 -22.903249 12.07839 -2.5800079 0.74401556 38.071161 -22.903249 0 996700 -22.903283 -22.903283 -4.0417338 4.9793848 -21.468607 4.364021 -22.903283 0 996800 -22.903293 -22.903293 -0.13595349 -0.21002467 -0.26714237 0.069306574 -22.903293 0 996900 -22.903293 -22.903293 -0.13482826 -0.2601753 -0.063895423 -0.080414048 -22.903293 0 997000 -22.903293 -22.903293 -0.22662431 -0.18548217 -0.39167747 -0.10271328 -22.903293 0 997100 -22.903293 -22.903293 -0.0024350574 -0.043319515 0.030042672 0.0059716706 -22.903293 0 997200 -22.903293 -22.903293 -0.0008021596 -0.005653009 -0.00025323307 0.0034997633 -22.903293 0 997300 -22.903293 -22.903293 0.00016883999 -0.0039719936 -0.00051935807 0.0049978717 -22.903293 0 997400 -22.903293 -22.903293 -0.0005113055 -0.0014525472 0.0016072815 -0.0016886508 -22.903293 0 997500 -22.903293 -22.903293 3.8836721e-06 3.7665304e-06 -2.9076379e-06 1.0792124e-05 -22.903293 0 997600 -22.903293 -22.903293 -5.6352577e-07 1.2000988e-06 -9.028304e-07 -1.9878457e-06 -22.903293 0 997665 -22.903293 -22.903293 -3.3185585e-08 -1.9102683e-08 -2.042345e-08 -6.0030622e-08 -22.903293 0 Loop time of 2.93074 on 1 procs for 974 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 = -22.9032492904 -22.9032931055 -22.9032931055 Force two-norm initial, final = 0.0410879 6.91005e-11 Force max component initial, final = 0.0395692 6.2393e-11 Final line search alpha, max atom move = 1 6.2393e-11 Iterations, force evaluations = 974 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3137 | 2.3137 | 2.3137 | 0.0 | 78.95 Neigh | 0.0087118 | 0.0087118 | 0.0087118 | 0.0 | 0.30 Comm | 0.13344 | 0.13344 | 0.13344 | 0.0 | 4.55 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.04 Other | | 0.4736 | | | 16.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 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 : 997665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997665 -22.902769 -22.902769 2.8331922 -1.0766833 0.39533022 9.1809296 -22.902769 0 997700 -22.902771 -22.902771 -0.52791393 -0.91021667 -0.74606319 0.072538073 -22.902771 0 997800 -22.902771 -22.902771 -0.089934145 -0.15493489 -0.071693376 -0.043174174 -22.902771 0 997900 -22.902771 -22.902771 -0.011703168 0.0016978467 0.0041999569 -0.041007306 -22.902771 0 998000 -22.902771 -22.902771 -0.0092266533 -0.016031138 -0.0079086645 -0.0037401573 -22.902771 0 998100 -22.902771 -22.902771 0.00089179346 -0.00029283898 -0.0001733575 0.0031415769 -22.902771 0 998197 -22.902771 -22.902771 3.071915e-05 0.00042734468 0.0010453802 -0.0013805675 -22.902771 0 Loop time of 1.57585 on 1 procs for 532 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 = -22.9027686755 -22.9027712951 -22.9027712951 Force two-norm initial, final = 0.00996182 1.90148e-06 Force max component initial, final = 0.0095431 1.43503e-06 Final line search alpha, max atom move = 1 1.43503e-06 Iterations, force evaluations = 532 1063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3586 | 1.3586 | 1.3586 | 0.0 | 86.22 Neigh | 0.001883 | 0.001883 | 0.001883 | 0.0 | 0.12 Comm | 0.054844 | 0.054844 | 0.054844 | 0.0 | 3.48 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.04 Other | | 0.1598 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998197 -22.903859 -22.903859 -5.4161104 2.3346093 -0.21272782 -18.370213 -22.903859 0 998200 -22.903861 -22.903861 3.7941943 -10.222278 -0.66236306 22.267224 -22.903861 0 998300 -22.90387 -22.90387 0.13408074 0.32077616 -0.041409084 0.12287514 -22.90387 0 998400 -22.90387 -22.90387 0.038266987 -0.028683895 0.11323056 0.030254294 -22.90387 0 998489 -22.90387 -22.90387 -0.0016684304 -0.0040089996 0.0020303034 -0.003026595 -22.90387 0 Loop time of 0.879633 on 1 procs for 292 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 = -22.9038590568 -22.9038697975 -22.9038697975 Force two-norm initial, final = 0.0199455 8.64551e-06 Force max component initial, final = 0.0190953 4.16703e-06 Final line search alpha, max atom move = 1 4.16703e-06 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76099 | 0.76099 | 0.76099 | 0.0 | 86.51 Neigh | 0.0027831 | 0.0027831 | 0.0027831 | 0.0 | 0.32 Comm | 0.015407 | 0.015407 | 0.015407 | 0.0 | 1.75 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.04 Other | | 0.1 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59533 ave 59533 max 59533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59533 Ave neighs/atom = 513.216 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998489 -22.906528 -22.906528 -14.011778 4.6828394 -1.0423988 -45.675775 -22.906528 0 998500 -22.906582 -22.906582 3.7124749 -1.6214449 4.1967724 8.5620973 -22.906582 0 998600 -22.906595 -22.906595 -0.0055552135 0.04647118 -0.025003298 -0.038133522 -22.906595 0 998700 -22.906595 -22.906595 -0.0062175022 -0.11682385 -0.033961697 0.13213304 -22.906595 0 998800 -22.906595 -22.906595 -0.00011689229 0.00013858981 -0.0001086665 -0.00038060019 -22.906595 0 998900 -22.906595 -22.906595 1.036739e-05 4.4724056e-05 -1.0689126e-05 -2.9327606e-06 -22.906595 0 999000 -22.906595 -22.906595 -2.677951e-07 -3.2506906e-06 -1.3518475e-06 3.7991528e-06 -22.906595 0 999100 -22.906595 -22.906595 7.2622208e-07 1.1493314e-06 7.8436196e-07 2.4497291e-07 -22.906595 0 999190 -22.906595 -22.906595 9.3265891e-10 1.7826248e-09 -1.1893438e-09 2.2046957e-09 -22.906595 0 Loop time of 2.17039 on 1 procs for 701 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9065280225 -22.9065949897 -22.9065949897 Force two-norm initial, final = 0.0494467 6.35371e-12 Force max component initial, final = 0.0474766 2.29161e-12 Final line search alpha, max atom move = 0.5 1.14581e-12 Iterations, force evaluations = 701 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9084 | 1.9084 | 1.9084 | 0.0 | 87.93 Neigh | 0.021592 | 0.021592 | 0.021592 | 0.0 | 0.99 Comm | 0.037601 | 0.037601 | 0.037601 | 0.0 | 1.73 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.04 Other | | 0.2018 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59533 ave 59533 max 59533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59533 Ave neighs/atom = 513.216 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 : 999190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999190 -22.910819 -22.910819 -22.509023 6.2809151 -1.7405123 -72.067473 -22.910819 0 999200 -22.910946 -22.910946 -19.308703 -57.35726 -3.7483126 3.1794624 -22.910946 0 999300 -22.910987 -22.910987 0.40885222 2.0038113 0.062602824 -0.83985749 -22.910987 0 999400 -22.910988 -22.910988 0.96013369 0.44494079 1.6877784 0.74768193 -22.910988 0 999500 -22.910989 -22.910989 0.23360226 0.02906181 0.84302964 -0.17128467 -22.910989 0 999600 -22.91099 -22.91099 0.10003154 0.12772797 0.15893736 0.013429292 -22.91099 0 999700 -22.91099 -22.91099 0.00013497326 0.00029100067 -0.0010070052 0.0011209243 -22.91099 0 999800 -22.91099 -22.91099 -6.8326762e-06 -1.3352545e-06 2.790981e-07 -1.9441872e-05 -22.91099 0 999828 -22.91099 -22.91099 5.156489e-06 9.0424886e-06 2.5967453e-05 -1.9540474e-05 -22.91099 0 Loop time of 1.4723 on 1 procs for 638 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 = -22.9108189022 -22.910989643 -22.910989643 Force two-norm initial, final = 0.0779366 3.61843e-08 Force max component initial, final = 0.0749 2.69835e-08 Final line search alpha, max atom move = 1 2.69835e-08 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1963 | 1.1963 | 1.1963 | 0.0 | 81.26 Neigh | 0.038417 | 0.038417 | 0.038417 | 0.0 | 2.61 Comm | 0.06906 | 0.06906 | 0.06906 | 0.0 | 4.69 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.05 Other | | 0.1676 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 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 : 999828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999828 -22.916788 -22.916788 -30.414527 8.2269551 -1.4494974 -98.021037 -22.916788 0 999900 -22.917105 -22.917105 -0.42724114 -1.179495 0.3928703 -0.49509873 -22.917105 0 1000000 -22.91711 -22.91711 -0.082359334 -0.083984692 -0.089248542 -0.07384477 -22.91711 0 1000100 -22.91711 -22.91711 0.0049412793 0.0096562877 0.0085700185 -0.0034024681 -22.91711 0 1000183 -22.91711 -22.91711 -6.5515905e-06 -2.2333889e-05 -2.3840021e-07 2.9175181e-06 -22.91711 0 Loop time of 0.7884 on 1 procs for 355 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9167880048 -22.9171102284 -22.9171102284 Force two-norm initial, final = 0.105969 8.16597e-07 Force max component initial, final = 0.101854 2.28155e-07 Final line search alpha, max atom move = 0.5 1.14077e-07 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61498 | 0.61498 | 0.61498 | 0.0 | 78.00 Neigh | 0.037499 | 0.037499 | 0.037499 | 0.0 | 4.76 Comm | 0.037932 | 0.037932 | 0.037932 | 0.0 | 4.81 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.05 Other | | 0.09751 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59477 ave 59477 max 59477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59477 Ave neighs/atom = 512.733 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 : 1000183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000183 -22.9245 -22.9245 -39.349505 9.2120473 -3.2950653 -123.9655 -22.9245 0 1000200 -22.924941 -22.924941 -12.353381 -15.676464 1.2754989 -22.659179 -22.924941 0 1000300 -22.925023 -22.925023 0.52923059 1.4130266 -0.822922 0.99758713 -22.925023 0 1000400 -22.925024 -22.925024 0.042972968 -0.23654921 0.16306546 0.20240265 -22.925024 0 1000500 -22.925024 -22.925024 0.0016518693 0.018465049 0.0046960925 -0.018205534 -22.925024 0 1000600 -22.925024 -22.925024 0.0089853474 0.01940225 0.0066935785 0.00086021386 -22.925024 0 1000700 -22.925024 -22.925024 -0.00010450368 -0.00075464653 -0.00027322834 0.00071436381 -22.925024 0 1000800 -22.925024 -22.925024 -7.1281368e-06 -1.3573255e-05 6.3367243e-05 -7.1178398e-05 -22.925024 0 1000889 -22.925024 -22.925024 -4.8926647e-08 9.7658424e-08 -3.2357425e-07 7.9135884e-08 -22.925024 0 Loop time of 1.34084 on 1 procs for 706 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9244997221 -22.9250241541 -22.9250241541 Force two-norm initial, final = 0.133947 2.02924e-08 Force max component initial, final = 0.12878 3.80019e-09 Final line search alpha, max atom move = 0.5 1.9001e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1366 | 1.1366 | 1.1366 | 0.0 | 84.77 Neigh | 0.029454 | 0.029454 | 0.029454 | 0.0 | 2.20 Comm | 0.042058 | 0.042058 | 0.042058 | 0.0 | 3.14 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.06 Other | | 0.1317 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59477 ave 59477 max 59477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59477 Ave neighs/atom = 512.733 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 : 1000889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000889 -22.934039 -22.934039 -46.620108 10.673713 -2.9260238 -147.60801 -22.934039 0 1000900 -22.934645 -22.934645 -2.7285376 -37.240482 -1.3264201 30.38129 -22.934645 0 1001000 -22.934804 -22.934804 -0.88512393 -2.787711 -0.46271676 0.59505592 -22.934804 0 1001100 -22.934806 -22.934806 -0.51752747 -0.88397114 -0.3510309 -0.31758036 -22.934806 0 1001200 -22.934806 -22.934806 -0.38646051 -0.46233186 -0.14589161 -0.55115804 -22.934806 0 1001300 -22.934806 -22.934806 0.02686324 0.049146391 0.069341206 -0.037897877 -22.934806 0 1001400 -22.934806 -22.934806 1.5810119e-06 -5.4964718e-05 1.8156963e-06 5.7892057e-05 -22.934806 0 1001404 -22.934806 -22.934806 -8.0991266e-06 -6.1082492e-06 -1.2163647e-05 -6.0254831e-06 -22.934806 0 Loop time of 1.02323 on 1 procs for 515 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9340392154 -22.9348059446 -22.9348059446 Force two-norm initial, final = 0.159556 3.2521e-08 Force max component initial, final = 0.153291 1.26275e-08 Final line search alpha, max atom move = 0.5 6.31377e-09 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83216 | 0.83216 | 0.83216 | 0.0 | 81.33 Neigh | 0.032425 | 0.032425 | 0.032425 | 0.0 | 3.17 Comm | 0.030871 | 0.030871 | 0.030871 | 0.0 | 3.02 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.06 Other | | 0.127 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 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 : 1001404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001404 -22.945446 -22.945446 -55.091093 9.5724179 -3.1878925 -171.6578 -22.945446 0 1001500 -22.946494 -22.946494 0.40753118 0.99682672 0.022950645 0.20281617 -22.946494 0 1001600 -22.946499 -22.946499 -0.27040136 -0.46146011 -0.12352546 -0.2262185 -22.946499 0 1001700 -22.9465 -22.9465 -0.17592374 -0.045203985 -0.25877449 -0.22379274 -22.9465 0 1001800 -22.9465 -22.9465 -0.093716077 -0.14031665 0.0054306632 -0.14626224 -22.9465 0 1001900 -22.9465 -22.9465 -0.0095424776 -0.012488166 -0.026411949 0.010272682 -22.9465 0 1001954 -22.9465 -22.9465 -0.0027680069 -0.0012709529 -0.001821045 -0.0052120229 -22.9465 0 Loop time of 1.65541 on 1 procs for 550 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9454461351 -22.9465003709 -22.9465003709 Force two-norm initial, final = 0.185362 7.36047e-06 Force max component initial, final = 0.178197 5.41061e-06 Final line search alpha, max atom move = 1 5.41061e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4052 | 1.4052 | 1.4052 | 0.0 | 84.88 Neigh | 0.035987 | 0.035987 | 0.035987 | 0.0 | 2.17 Comm | 0.051481 | 0.051481 | 0.051481 | 0.0 | 3.11 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.015814 | 0.015814 | 0.015814 | 0.0 | 0.96 Other | | 0.1469 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 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 : 1001954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001954 -22.958716 -22.958716 -62.334913 8.2918248 -2.7918232 -192.50474 -22.958716 0 1002000 -22.960019 -22.960019 0.96416437 1.8334568 0.17673283 0.8823035 -22.960019 0 1002100 -22.960079 -22.960079 -0.54770112 0.65457198 -2.178268 -0.11940739 -22.960079 0 1002200 -22.96008 -22.96008 -0.43071617 0.23412154 -0.74746005 -0.77881 -22.96008 0 1002300 -22.96008 -22.96008 -0.03756275 0.35353296 0.14178599 -0.6080072 -22.96008 0 1002400 -22.96008 -22.96008 0.0014795869 -0.070943016 0.069408627 0.0059731494 -22.96008 0 1002456 -22.96008 -22.96008 -0.00098863509 -0.0012435353 0.0019091036 -0.0036314735 -22.96008 0 Loop time of 1.75279 on 1 procs for 502 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 = -22.9587160689 -22.9600804417 -22.9600804417 Force two-norm initial, final = 0.207821 5.4395e-06 Force max component initial, final = 0.199747 3.76817e-06 Final line search alpha, max atom move = 1 3.76817e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.357 | 1.357 | 1.357 | 0.0 | 77.42 Neigh | 0.11114 | 0.11114 | 0.11114 | 0.0 | 6.34 Comm | 0.074823 | 0.074823 | 0.074823 | 0.0 | 4.27 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.04 Other | | 0.2091 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 1002456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002456 -22.973708 -22.973708 -69.201643 5.2565038 -2.6869626 -210.17447 -22.973708 0 1002500 -22.975269 -22.975269 -2.0945851 -4.950734 -3.1969856 1.8639645 -22.975269 0 1002600 -22.975354 -22.975354 -0.38735852 3.5166425 -2.8711401 -1.8075779 -22.975354 0 1002700 -22.975355 -22.975355 0.41260339 0.4636332 1.4078765 -0.63369952 -22.975355 0 1002800 -22.975355 -22.975355 0.044727492 -0.050571488 0.10776336 0.076990609 -22.975355 0 1002861 -22.975355 -22.975355 0.00018332215 0.00067498776 0.0012975421 -0.0014225634 -22.975355 0 Loop time of 1.46873 on 1 procs for 405 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 = -22.9737077373 -22.9753550062 -22.9753550062 Force two-norm initial, final = 0.226805 2.98505e-06 Force max component initial, final = 0.217969 1.47538e-06 Final line search alpha, max atom move = 1 1.47538e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1794 | 1.1794 | 1.1794 | 0.0 | 80.30 Neigh | 0.080519 | 0.080519 | 0.080519 | 0.0 | 5.48 Comm | 0.043133 | 0.043133 | 0.043133 | 0.0 | 2.94 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.03 Other | | 0.1651 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 1002861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002861 -22.989988 -22.989988 -72.607258 1.0756733 -0.59884617 -218.2986 -22.989988 0 1002900 -22.991678 -22.991678 -14.502525 -20.81654 13.347519 -36.038554 -22.991678 0 1003000 -22.99181 -22.99181 -0.4801793 -0.49991533 -1.8157397 0.87511716 -22.99181 0 1003100 -22.991812 -22.991812 0.45834275 0.097960447 0.36406999 0.91299781 -22.991812 0 1003200 -22.991812 -22.991812 -0.15123501 -0.077200618 -0.29091324 -0.08559117 -22.991812 0 1003300 -22.991812 -22.991812 -0.017092673 -0.009721799 -0.017790513 -0.023765708 -22.991812 0 1003400 -22.991812 -22.991812 -0.011215045 -0.0036934013 0.0029572383 -0.032908971 -22.991812 0 1003500 -22.991812 -22.991812 -0.00031664533 -0.00024222693 -0.00027800679 -0.00042970228 -22.991812 0 1003600 -22.991812 -22.991812 -4.9826262e-05 3.1842383e-05 -1.4574788e-05 -0.00016674638 -22.991812 0 1003700 -22.991812 -22.991812 -3.029562e-07 -3.7339948e-06 -3.9774634e-06 6.8025896e-06 -22.991812 0 1003800 -22.991812 -22.991812 1.2919719e-08 4.911125e-07 5.7873313e-07 -1.0310865e-06 -22.991812 0 1003872 -22.991812 -22.991812 -1.1525198e-06 -1.61749e-06 -1.512041e-06 -3.2802837e-07 -22.991812 0 Loop time of 2.40336 on 1 procs for 1011 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 = -22.9899881428 -22.9918121005 -22.9918121005 Force two-norm initial, final = 0.235709 2.35357e-09 Force max component initial, final = 0.22627 1.67542e-09 Final line search alpha, max atom move = 1 1.67542e-09 Iterations, force evaluations = 1011 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0159 | 2.0159 | 2.0159 | 0.0 | 83.88 Neigh | 0.062254 | 0.062254 | 0.062254 | 0.0 | 2.59 Comm | 0.13018 | 0.13018 | 0.13018 | 0.0 | 5.42 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Modify | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.05 Other | | 0.1936 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 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 : 1003872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003872 -23.006668 -23.006668 -72.996765 -6.0677365 2.6144295 -215.53699 -23.006668 0 1003900 -23.008299 -23.008299 -5.2018985 -10.22435 -24.799931 19.418586 -23.008299 0 1004000 -23.008473 -23.008473 -1.4930841 -3.9967547 -0.47458403 -0.0079136441 -23.008473 0 1004100 -23.008477 -23.008477 -0.75015843 -0.44768659 -1.165333 -0.63745575 -23.008477 0 1004200 -23.008478 -23.008478 -0.4125662 -0.70362746 0.041908105 -0.57597925 -23.008478 0 1004300 -23.008478 -23.008478 0.003370378 0.037288866 -0.0068064539 -0.020371278 -23.008478 0 1004400 -23.008478 -23.008478 0.00067311393 -0.0015301448 0.0058099151 -0.0022604285 -23.008478 0 1004500 -23.008478 -23.008478 0.00022963561 9.3323992e-05 0.00051205794 8.3524885e-05 -23.008478 0 1004600 -23.008478 -23.008478 -1.6571628e-06 4.025054e-06 -1.1730771e-05 2.7342284e-06 -23.008478 0 1004700 -23.008478 -23.008478 -7.0954853e-07 -3.0568216e-06 6.7485227e-07 2.5332376e-07 -23.008478 0 1004794 -23.008478 -23.008478 -2.1633597e-08 -3.0943826e-07 -9.0077196e-07 1.1453094e-06 -23.008478 0 Loop time of 2.40514 on 1 procs for 922 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 = -23.0066680628 -23.0084779836 -23.0084779836 Force two-norm initial, final = 0.232972 1.57973e-09 Force max component initial, final = 0.223283 1.18656e-09 Final line search alpha, max atom move = 1 1.18656e-09 Iterations, force evaluations = 922 1843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0266 | 2.0266 | 2.0266 | 0.0 | 84.26 Neigh | 0.11435 | 0.11435 | 0.11435 | 0.0 | 4.75 Comm | 0.056659 | 0.056659 | 0.056659 | 0.0 | 2.36 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.05 Other | | 0.2061 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 48 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 : 1004794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004794 -23.022288 -23.022288 -67.656899 -15.262826 7.1876354 -194.89551 -23.022288 0 1004800 -23.023295 -23.023295 -1.2035571 -11.668325 2.9322491 5.125405 -23.023295 0 1004900 -23.02378 -23.02378 0.91135349 -1.5290015 1.3564144 2.9066476 -23.02378 0 1005000 -23.023782 -23.023782 -0.002243274 -0.059402942 0.14104032 -0.088367198 -23.023782 0 1005100 -23.023782 -23.023782 0.024941888 -0.027458857 0.1457823 -0.043497781 -23.023782 0 1005200 -23.023782 -23.023782 0.044997929 0.062519431 -0.041096141 0.1135705 -23.023782 0 1005300 -23.023782 -23.023782 0.00030150168 -3.2496297e-06 0.00062236412 0.00028539054 -23.023782 0 1005364 -23.023782 -23.023782 1.3197919e-06 4.428026e-06 1.0966051e-07 -5.7831091e-07 -23.023782 0 Loop time of 1.37265 on 1 procs for 570 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0222875559 -23.0237818879 -23.0237818879 Force two-norm initial, final = 0.211437 7.68218e-09 Force max component initial, final = 0.201791 4.58207e-09 Final line search alpha, max atom move = 0.5 2.29104e-09 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0891 | 1.0891 | 1.0891 | 0.0 | 79.34 Neigh | 0.090267 | 0.090267 | 0.090267 | 0.0 | 6.58 Comm | 0.064741 | 0.064741 | 0.064741 | 0.0 | 4.72 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.05 Other | | 0.1278 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 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 : 1005364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005364 -23.034761 -23.034761 -53.119706 -24.183922 15.31853 -150.49373 -23.034761 0 1005400 -23.035591 -23.035591 7.9919539 10.885807 17.769838 -4.6797833 -23.035591 0 1005500 -23.035632 -23.035632 -1.0517064 -0.86270007 -2.6840441 0.39162501 -23.035632 0 1005600 -23.035636 -23.035636 -1.8329864 -1.3672726 0.21167212 -4.3433589 -23.035636 0 1005700 -23.03564 -23.03564 -0.75817401 0.32772854 -0.53111992 -2.0711306 -23.03564 0 1005800 -23.035642 -23.035642 0.17885861 0.10443701 0.29712995 0.13500887 -23.035642 0 1005900 -23.035642 -23.035642 -0.018988854 -0.034479272 0.057537322 -0.080024614 -23.035642 0 1006000 -23.035642 -23.035642 -0.0069877662 -0.010469178 -0.0099761515 -0.00051796948 -23.035642 0 1006100 -23.035642 -23.035642 -0.00029333368 0.0001996253 -0.00039429676 -0.00068532958 -23.035642 0 1006176 -23.035642 -23.035642 -0.0001361608 -2.2094456e-05 -0.0002110859 -0.00017530204 -23.035642 0 Loop time of 2.04464 on 1 procs for 812 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 = -23.0347608653 -23.0356421615 -23.0356421615 Force two-norm initial, final = 0.165514 2.87558e-07 Force max component initial, final = 0.155744 2.18361e-07 Final line search alpha, max atom move = 1 2.18361e-07 Iterations, force evaluations = 812 1623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.787 | 1.787 | 1.787 | 0.0 | 87.40 Neigh | 0.034492 | 0.034492 | 0.034492 | 0.0 | 1.69 Comm | 0.048979 | 0.048979 | 0.048979 | 0.0 | 2.40 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.05 Other | | 0.173 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59834 ave 59834 max 59834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59834 Ave neighs/atom = 515.81 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 : 1006176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006176 -23.041857 -23.041857 -30.386517 -33.22504 25.57434 -83.50885 -23.041857 0 1006200 -23.042092 -23.042092 -1.4499595 -4.2871976 -0.77173487 0.70905389 -23.042092 0 1006300 -23.042122 -23.042122 -0.017446005 -0.021332787 0.041328514 -0.072333741 -23.042122 0 1006400 -23.042122 -23.042122 0.052048287 0.1192501 0.037484412 -0.00058965391 -23.042122 0 1006500 -23.042122 -23.042122 0.00024160389 -0.00038355384 0.00053394285 0.00057442267 -23.042122 0 1006531 -23.042122 -23.042122 8.6281678e-07 1.5835118e-05 -5.3394759e-06 -7.9071922e-06 -23.042122 0 Loop time of 1.17101 on 1 procs for 355 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0418574198 -23.0421219127 -23.0421219127 Force two-norm initial, final = 0.100246 1.45299e-07 Force max component initial, final = 0.0863917 3.71699e-08 Final line search alpha, max atom move = 0.5 1.8585e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99939 | 0.99939 | 0.99939 | 0.0 | 85.34 Neigh | 0.058368 | 0.058368 | 0.058368 | 0.0 | 4.98 Comm | 0.031706 | 0.031706 | 0.031706 | 0.0 | 2.71 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.04 Other | | 0.08102 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59866 ave 59866 max 59866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59866 Ave neighs/atom = 516.086 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 : 1006531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006531 -23.042483 -23.042483 -2.1794313 -38.863648 35.137249 -2.8118946 -23.042483 0 1006600 -23.04249 -23.04249 0.0036709432 -0.0059308214 0.00764508 0.0092985709 -23.04249 0 1006700 -23.04249 -23.04249 -6.585676e-05 0.00013213107 0.00033842834 -0.0006681297 -23.04249 0 1006800 -23.04249 -23.04249 -1.3559917e-07 2.4084726e-07 -1.7342353e-06 1.0865905e-06 -23.04249 0 1006900 -23.04249 -23.04249 4.401567e-07 5.82268e-07 6.3183703e-07 1.0636506e-07 -23.04249 0 1007000 -23.04249 -23.04249 6.6431373e-08 2.8604193e-08 1.7221676e-08 1.5346825e-07 -23.04249 0 1007100 -23.04249 -23.04249 -3.3344642e-09 -1.2289386e-08 -1.149855e-08 1.3784543e-08 -23.04249 0 1007132 -23.04249 -23.04249 3.6743441e-09 3.5575577e-09 3.7140544e-09 3.7514202e-09 -23.04249 0 Loop time of 1.22884 on 1 procs for 601 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 = -23.042483037 -23.0424895034 -23.0424895034 Force two-norm initial, final = 0.0542803 7.19449e-12 Force max component initial, final = 0.0401977 3.88017e-12 Final line search alpha, max atom move = 1 3.88017e-12 Iterations, force evaluations = 601 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0682 | 1.0682 | 1.0682 | 0.0 | 86.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035218 | 0.035218 | 0.035218 | 0.0 | 2.87 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.05 Other | | 0.1246 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 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 : 1007132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007132 -23.037421 -23.037421 22.556345 -41.892876 41.183521 68.37839 -23.037421 0 1007200 -23.037592 -23.037592 -0.90246729 -1.0314479 -0.6238503 -1.0521037 -23.037592 0 1007300 -23.037594 -23.037594 0.04259408 0.048952391 0.028949995 0.049879853 -23.037594 0 1007400 -23.037594 -23.037594 0.010857625 0.037056251 -0.0389515 0.034468124 -23.037594 0 1007500 -23.037594 -23.037594 0.0012550888 0.001138001 0.0010478236 0.0015794418 -23.037594 0 1007600 -23.037594 -23.037594 -0.0004402636 0.0021350353 -0.0031480469 -0.00030777917 -23.037594 0 1007700 -23.037594 -23.037594 0.00025341622 9.182999e-05 0.00064485362 2.3565054e-05 -23.037594 0 1007800 -23.037594 -23.037594 3.1698726e-05 2.6048363e-06 6.1052224e-05 3.1439119e-05 -23.037594 0 1007842 -23.037594 -23.037594 -2.3757742e-09 1.8712268e-06 -2.113769e-06 2.3541491e-07 -23.037594 0 Loop time of 1.6958 on 1 procs for 710 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0374206806 -23.0375935836 -23.0375935836 Force two-norm initial, final = 0.0958475 6.79404e-09 Force max component initial, final = 0.0707247 2.18624e-09 Final line search alpha, max atom move = 0.5 1.09312e-09 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4083 | 1.4083 | 1.4083 | 0.0 | 83.05 Neigh | 0.020033 | 0.020033 | 0.020033 | 0.0 | 1.18 Comm | 0.082501 | 0.082501 | 0.082501 | 0.0 | 4.87 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.05 Other | | 0.184 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 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 : 1007842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007842 -23.028828 -23.028828 40.77144 -38.66386 43.162535 117.81564 -23.028828 0 1007900 -23.029298 -23.029298 1.9673563 2.4245869 2.2970246 1.1804576 -23.029298 0 1008000 -23.029308 -23.029308 -0.47350227 -0.38441078 -0.38200084 -0.65409518 -23.029308 0 1008100 -23.029308 -23.029308 0.1057674 0.35220189 -0.11500886 0.08010916 -23.029308 0 1008200 -23.029308 -23.029308 0.088893717 0.15631716 0.12592564 -0.015561645 -23.029308 0 1008300 -23.029308 -23.029308 0.0031908239 0.0015640488 0.01037503 -0.0023666071 -23.029308 0 1008400 -23.029308 -23.029308 0.0044534192 0.0014448126 0.00624247 0.0056729749 -23.029308 0 1008500 -23.029308 -23.029308 5.3498508e-05 -0.00023428918 5.0075074e-05 0.00034470963 -23.029308 0 1008552 -23.029308 -23.029308 1.1333198e-06 -5.0801297e-06 -5.7373752e-06 1.4217464e-05 -23.029308 0 Loop time of 1.75376 on 1 procs for 710 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0288276828 -23.029307743 -23.029307743 Force two-norm initial, final = 0.141058 6.78227e-08 Force max component initial, final = 0.121874 1.58093e-08 Final line search alpha, max atom move = 0.5 7.90466e-09 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4796 | 1.4796 | 1.4796 | 0.0 | 84.36 Neigh | 0.047268 | 0.047268 | 0.047268 | 0.0 | 2.70 Comm | 0.084112 | 0.084112 | 0.084112 | 0.0 | 4.80 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.05 Other | | 0.1419 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 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 : 1008552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008552 -23.018933 -23.018933 49.534287 -35.212425 41.410846 142.40444 -23.018933 0 1008600 -23.019569 -23.019569 -10.316142 -17.632336 1.3560768 -14.672167 -23.019569 0 1008700 -23.019594 -23.019594 -0.24438554 -0.48302767 0.0065002477 -0.25662922 -23.019594 0 1008800 -23.019595 -23.019595 -0.094326843 0.25559507 -0.37754598 -0.16102962 -23.019595 0 1008900 -23.019595 -23.019595 -0.012703302 7.6656163e-05 -0.026824052 -0.011362512 -23.019595 0 1009000 -23.019595 -23.019595 4.9756519e-07 -1.8907648e-06 -2.0165628e-06 5.4000231e-06 -23.019595 0 1009023 -23.019595 -23.019595 1.5866102e-08 4.1456717e-08 -1.287e-08 1.901159e-08 -23.019595 0 Loop time of 0.734372 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 = linesearch alpha is zero Energy initial, next-to-last, final = -23.0189331588 -23.0195946656 -23.0195946656 Force two-norm initial, final = 0.164062 1.52162e-10 Force max component initial, final = 0.147346 4.29148e-11 Final line search alpha, max atom move = 0.5 2.14574e-11 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60824 | 0.60824 | 0.60824 | 0.0 | 82.82 Neigh | 0.0265 | 0.0265 | 0.0265 | 0.0 | 3.61 Comm | 0.026048 | 0.026048 | 0.026048 | 0.0 | 3.55 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.07 Other | | 0.07295 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59834 ave 59834 max 59834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59834 Ave neighs/atom = 515.81 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 : 1009023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009023 -23.009254 -23.009254 50.669044 -29.565754 36.167749 145.40514 -23.009254 0 1009100 -23.009898 -23.009898 0.66279261 2.1513716 -1.1918621 1.0288683 -23.009898 0 1009200 -23.00992 -23.00992 0.13553818 0.32496027 -0.034458732 0.11611299 -23.00992 0 1009300 -23.00992 -23.00992 -0.29442039 -0.23870903 -0.079767199 -0.56478494 -23.00992 0 1009400 -23.00992 -23.00992 -0.0012885323 0.0050838563 -0.0030710233 -0.0058784299 -23.00992 0 1009479 -23.00992 -23.00992 -0.0018352629 -0.0027452499 -0.0029906219 0.00023008302 -23.00992 0 Loop time of 1.04077 on 1 procs for 456 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 = -23.0092539933 -23.0099201311 -23.0099201311 Force two-norm initial, final = 0.164415 4.48828e-06 Force max component initial, final = 0.150495 3.09603e-06 Final line search alpha, max atom move = 1 3.09603e-06 Iterations, force evaluations = 456 911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81193 | 0.81193 | 0.81193 | 0.0 | 78.01 Neigh | 0.082959 | 0.082959 | 0.082959 | 0.0 | 7.97 Comm | 0.038659 | 0.038659 | 0.038659 | 0.0 | 3.71 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.05 Other | | 0.1066 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 39 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 : 1009479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009479 -23.00068 -23.00068 44.782604 -25.087949 30.061463 129.3743 -23.00068 0 1009500 -23.001135 -23.001135 -1.778901 -27.715164 20.495043 1.8834179 -23.001135 0 1009600 -23.001215 -23.001215 -0.34066927 -0.89836576 -0.10963714 -0.01400489 -23.001215 0 1009700 -23.001216 -23.001216 -0.4254336 -0.25422507 0.43053938 -1.4526151 -23.001216 0 1009800 -23.001216 -23.001216 -0.086750527 -0.22707299 0.069509351 -0.10268795 -23.001216 0 1009884 -23.001216 -23.001216 -0.0060904802 0.00047847766 -0.0026728388 -0.016077079 -23.001216 0 Loop time of 1.27815 on 1 procs for 405 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 = -23.0006795927 -23.0012163642 -23.0012163642 Force two-norm initial, final = 0.145708 1.85023e-05 Force max component initial, final = 0.133944 1.66443e-05 Final line search alpha, max atom move = 1 1.66443e-05 Iterations, force evaluations = 405 809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97747 | 0.97747 | 0.97747 | 0.0 | 76.48 Neigh | 0.082036 | 0.082036 | 0.082036 | 0.0 | 6.42 Comm | 0.081765 | 0.081765 | 0.081765 | 0.0 | 6.40 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.03 Other | | 0.1364 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 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 : 1009884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009884 -22.993629 -22.993629 37.78091 -19.047839 24.06936 108.32121 -22.993629 0 1009900 -22.99394 -22.99394 22.638138 24.27581 12.104711 31.533895 -22.99394 0 1010000 -22.994001 -22.994001 0.18142304 0.57356616 1.1592987 -1.1885957 -22.994001 0 1010100 -22.994003 -22.994003 0.65264354 0.28534842 0.6727053 0.9998769 -22.994003 0 1010200 -22.994003 -22.994003 -0.031543572 -0.16528864 -0.070817011 0.14147494 -22.994003 0 1010300 -22.994003 -22.994003 0.0021782416 0.0020632218 0.0015273627 0.0029441403 -22.994003 0 1010400 -22.994003 -22.994003 0.0013192507 0.00032527412 0.0021102698 0.0015222083 -22.994003 0 1010500 -22.994003 -22.994003 0.0002009298 0.00011808954 6.5019249e-05 0.00041968061 -22.994003 0 1010600 -22.994003 -22.994003 -4.8353255e-06 1.7249999e-05 2.7849291e-05 -5.9605267e-05 -22.994003 0 1010636 -22.994003 -22.994003 -2.4940027e-06 -2.6949603e-06 -1.9376351e-06 -2.8494127e-06 -22.994003 0 Loop time of 2.27508 on 1 procs for 752 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 = -22.9936294829 -22.9940027628 -22.9940027628 Force two-norm initial, final = 0.121311 6.22322e-09 Force max component initial, final = 0.112178 2.9508e-09 Final line search alpha, max atom move = 1 2.9508e-09 Iterations, force evaluations = 752 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7745 | 1.7745 | 1.7745 | 0.0 | 78.00 Neigh | 0.033394 | 0.033394 | 0.033394 | 0.0 | 1.47 Comm | 0.040416 | 0.040416 | 0.040416 | 0.0 | 1.78 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.04 Other | | 0.4257 | | | 18.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 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 : 1010636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010636 -22.988346 -22.988346 28.702017 -13.977138 17.799708 82.283481 -22.988346 0 1010700 -22.988555 -22.988555 1.8292822 2.2270246 -0.60491823 3.8657402 -22.988555 0 1010800 -22.98856 -22.98856 -0.2428404 0.50748601 0.32981426 -1.5658215 -22.98856 0 1010900 -22.988561 -22.988561 0.44363949 -0.099728128 0.78663974 0.64400685 -22.988561 0 1011000 -22.988562 -22.988562 0.32371909 -0.19593603 0.31070372 0.85638958 -22.988562 0 1011100 -22.988562 -22.988562 -0.00060236523 0.00025091202 -6.5895914e-05 -0.0019921118 -22.988562 0 1011200 -22.988562 -22.988562 -0.00023341474 8.6920247e-05 -0.00024561003 -0.00054155443 -22.988562 0 1011300 -22.988562 -22.988562 -3.2845529e-05 -7.8374379e-05 -2.8562464e-05 8.400256e-06 -22.988562 0 1011400 -22.988562 -22.988562 -7.3974486e-06 -9.0180357e-06 -3.8229189e-06 -9.3513913e-06 -22.988562 0 1011500 -22.988562 -22.988562 -4.476771e-07 -1.235984e-06 -3.6107841e-07 2.5403112e-07 -22.988562 0 1011524 -22.988562 -22.988562 1.3096486e-07 5.510126e-09 5.0168747e-09 3.8236757e-07 -22.988562 0 Loop time of 2.43688 on 1 procs for 888 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 = -22.9883464155 -22.9885617416 -22.9885617416 Force two-norm initial, final = 0.091899 4.03705e-10 Force max component initial, final = 0.0852337 3.96072e-10 Final line search alpha, max atom move = 1 3.96072e-10 Iterations, force evaluations = 888 1775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0826 | 2.0826 | 2.0826 | 0.0 | 85.46 Neigh | 0.036699 | 0.036699 | 0.036699 | 0.0 | 1.51 Comm | 0.081376 | 0.081376 | 0.081376 | 0.0 | 3.34 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.04 Other | | 0.235 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 1011524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011524 -22.984929 -22.984929 17.70379 -10.361649 10.827562 52.645456 -22.984929 0 1011600 -22.985018 -22.985018 -0.3062146 -0.39815902 -0.34305029 -0.17743448 -22.985018 0 1011700 -22.985019 -22.985019 -0.23000903 -0.25510683 -0.13596054 -0.29895972 -22.985019 0 1011800 -22.985019 -22.985019 -0.36736148 -0.51113897 -0.31255848 -0.27838698 -22.985019 0 1011900 -22.985019 -22.985019 0.39265196 0.15399878 0.57495509 0.44900199 -22.985019 0 1012000 -22.985019 -22.985019 0.00023174731 -0.0005714341 -0.00033988233 0.0016065584 -22.985019 0 1012100 -22.985019 -22.985019 0.00013690301 8.9071237e-05 0.00031313844 8.4993403e-06 -22.985019 0 1012174 -22.985019 -22.985019 -1.2057431e-08 1.9915856e-07 -9.5219842e-08 -1.4011101e-07 -22.985019 0 Loop time of 1.75491 on 1 procs for 650 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9849286727 -22.9850191196 -22.9850191196 Force two-norm initial, final = 0.0589764 4.7239e-10 Force max component initial, final = 0.0545433 2.06368e-10 Final line search alpha, max atom move = 0.5 1.03184e-10 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4811 | 1.4811 | 1.4811 | 0.0 | 84.40 Neigh | 0.021749 | 0.021749 | 0.021749 | 0.0 | 1.24 Comm | 0.054825 | 0.054825 | 0.054825 | 0.0 | 3.12 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.04 Other | | 0.1964 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 1012174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012174 -22.983414 -22.983414 8.3446576 -3.7981639 4.9064866 23.92565 -22.983414 0 1012200 -22.983431 -22.983431 -0.34199476 1.4425032 -2.5044775 0.035989995 -22.983431 0 1012300 -22.983432 -22.983432 -0.037819939 0.064971719 -0.018430554 -0.16000098 -22.983432 0 1012400 -22.983433 -22.983433 0.012131243 0.010570797 -0.0087012949 0.034524225 -22.983433 0 1012500 -22.983433 -22.983433 -0.0003049935 -0.0002121048 -9.4054273e-05 -0.00060882143 -22.983433 0 1012542 -22.983433 -22.983433 4.7869007e-07 6.8592842e-07 5.2868019e-07 2.2146161e-07 -22.983433 0 Loop time of 0.818153 on 1 procs for 368 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9834137592 -22.9834325036 -22.9834325036 Force two-norm initial, final = 0.0266254 3.88356e-08 Force max component initial, final = 0.0247911 8.91278e-09 Final line search alpha, max atom move = 0.5 4.45639e-09 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67779 | 0.67779 | 0.67779 | 0.0 | 82.84 Neigh | 0.006825 | 0.006825 | 0.006825 | 0.0 | 0.83 Comm | 0.051517 | 0.051517 | 0.051517 | 0.0 | 6.30 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.05 Other | | 0.08146 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012542 -22.983801 -22.983801 -1.7817294 0.8850495 -1.0317408 -5.1984969 -22.983801 0 1012600 -22.983802 -22.983802 0.0013758807 0.018510094 -0.013457617 -0.00092483558 -22.983802 0 1012700 -22.983802 -22.983802 0.0042361817 0.0030771862 0.0035119759 0.0061193829 -22.983802 0 1012793 -22.983802 -22.983802 -0.00012425855 0.00057975791 0.0001284606 -0.0010809941 -22.983802 0 Loop time of 0.553391 on 1 procs for 251 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 = -22.9838011506 -22.9838020294 -22.9838020294 Force two-norm initial, final = 0.00578008 1.54408e-06 Force max component initial, final = 0.00538684 1.12016e-06 Final line search alpha, max atom move = 1 1.12016e-06 Iterations, force evaluations = 251 501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47116 | 0.47116 | 0.47116 | 0.0 | 85.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014539 | 0.014539 | 0.014539 | 0.0 | 2.63 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.05 Other | | 0.06738 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012793 -22.986098 -22.986098 -11.833277 5.5597699 -6.9853742 -34.074228 -22.986098 0 1012800 -22.986124 -22.986124 2.829314 0.33242884 4.2848984 3.8706147 -22.986124 0 1012900 -22.986136 -22.986136 0.004518403 0.010231384 -0.0053031751 0.0086270002 -22.986136 0 1013000 -22.986136 -22.986136 0.00014482937 0.00032826094 0.00010153138 4.6957894e-06 -22.986136 0 1013100 -22.986136 -22.986136 2.0011929e-05 3.8362419e-05 1.1240212e-05 1.0433156e-05 -22.986136 0 1013200 -22.986136 -22.986136 2.1016984e-07 1.4948897e-07 4.5872482e-08 4.3514807e-07 -22.986136 0 1013300 -22.986136 -22.986136 1.6167209e-08 1.959271e-08 -1.1632956e-08 4.0541874e-08 -22.986136 0 1013333 -22.986136 -22.986136 -2.9196731e-09 -6.7770162e-09 9.0389864e-10 -2.8859016e-09 -22.986136 0 Loop time of 1.52729 on 1 procs for 540 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 = -22.9860983214 -22.9861364487 -22.9861364487 Force two-norm initial, final = 0.0378813 7.99153e-12 Force max component initial, final = 0.0353083 7.0218e-12 Final line search alpha, max atom move = 1 7.0218e-12 Iterations, force evaluations = 540 1079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2549 | 1.2549 | 1.2549 | 0.0 | 82.17 Neigh | 0.0093009 | 0.0093009 | 0.0093009 | 0.0 | 0.61 Comm | 0.047383 | 0.047383 | 0.047383 | 0.0 | 3.10 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.04 Other | | 0.2149 | | | 14.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 1013333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013333 -22.990292 -22.990292 -19.658679 11.43265 -11.312244 -59.096442 -22.990292 0 1013400 -22.990413 -22.990413 0.26755409 -0.26560417 0.055188583 1.0130778 -22.990413 0 1013500 -22.990415 -22.990415 0.0050364352 -0.0021053884 0.049882386 -0.032667692 -22.990415 0 1013600 -22.990415 -22.990415 -0.00027782833 -0.00017345208 -0.00049274354 -0.00016728936 -22.990415 0 1013700 -22.990415 -22.990415 -6.4442457e-09 -3.2696216e-07 -1.872316e-07 4.9486102e-07 -22.990415 0 1013800 -22.990415 -22.990415 4.3919009e-08 6.5019893e-08 8.8604895e-08 -2.1867761e-08 -22.990415 0 1013842 -22.990415 -22.990415 3.2933297e-09 2.2600623e-09 9.9614553e-10 6.6237814e-09 -22.990415 0 Loop time of 1.30737 on 1 procs for 509 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 = -22.9902920947 -22.9904151432 -22.9904151432 Force two-norm initial, final = 0.0660329 1.96482e-11 Force max component initial, final = 0.0612318 6.86323e-12 Final line search alpha, max atom move = 1 6.86323e-12 Iterations, force evaluations = 509 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0366 | 1.0366 | 1.0366 | 0.0 | 79.29 Neigh | 0.058375 | 0.058375 | 0.058375 | 0.0 | 4.47 Comm | 0.029538 | 0.029538 | 0.029538 | 0.0 | 2.26 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.04 Other | | 0.1822 | | | 13.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 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 : 1013842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013842 -22.996304 -22.996304 -29.280111 14.910832 -18.028745 -84.72242 -22.996304 0 1013900 -22.996548 -22.996548 -2.3234029 0.59863576 -1.4454278 -6.1234166 -22.996548 0 1014000 -22.996556 -22.996556 -1.5545608 -1.6440417 -0.9793102 -2.0403304 -22.996556 0 1014100 -22.996557 -22.996557 0.0080717568 -0.035283162 -0.54988462 0.60938305 -22.996557 0 1014200 -22.996557 -22.996557 -0.0085549488 -0.079863571 0.09767929 -0.043480566 -22.996557 0 1014300 -22.996557 -22.996557 0.0064237362 0.0084696093 0.0043060713 0.0064955279 -22.996557 0 1014400 -22.996557 -22.996557 0.001771528 0.0021655883 0.0014963122 0.0016526835 -22.996557 0 1014419 -22.996557 -22.996557 6.6315621e-05 7.400368e-05 5.589518e-05 6.9048003e-05 -22.996557 0 Loop time of 1.34264 on 1 procs for 577 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 = -22.9963038419 -22.9965572175 -22.9965572175 Force two-norm initial, final = 0.0946742 1.43033e-07 Force max component initial, final = 0.0877716 7.66478e-08 Final line search alpha, max atom move = 1 7.66478e-08 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0754 | 1.0754 | 1.0754 | 0.0 | 80.09 Neigh | 0.031246 | 0.031246 | 0.031246 | 0.0 | 2.33 Comm | 0.076059 | 0.076059 | 0.076059 | 0.0 | 5.66 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.05 Other | | 0.1591 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 25 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 : 1014419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014419 -23.003978 -23.003978 -36.871986 19.425884 -23.809304 -106.23254 -23.003978 0 1014500 -23.004382 -23.004382 -0.24344113 -0.74789226 -0.63950281 0.65707168 -23.004382 0 1014600 -23.004384 -23.004384 0.4769322 0.44971096 0.29224605 0.68883959 -23.004384 0 1014700 -23.004384 -23.004384 0.015354469 0.02247407 -0.0013570601 0.024946398 -23.004384 0 1014800 -23.004384 -23.004384 0.00074281911 0.0022299623 0.00014586083 -0.00014736578 -23.004384 0 1014900 -23.004384 -23.004384 0.00015365292 0.00052629692 -0.00053130184 0.00046596367 -23.004384 0 1014968 -23.004384 -23.004384 -1.6225232e-06 -1.4836469e-05 2.9408913e-05 -1.9440014e-05 -23.004384 0 Loop time of 1.58382 on 1 procs for 549 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 = -23.0039783627 -23.0043840059 -23.0043840059 Force two-norm initial, final = 0.119098 8.17847e-08 Force max component initial, final = 0.110033 3.04545e-08 Final line search alpha, max atom move = 1 3.04545e-08 Iterations, force evaluations = 549 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2904 | 1.2904 | 1.2904 | 0.0 | 81.47 Neigh | 0.028809 | 0.028809 | 0.028809 | 0.0 | 1.82 Comm | 0.048848 | 0.048848 | 0.048848 | 0.0 | 3.08 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.04 Other | | 0.2149 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 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 : 1014968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014968 -23.013006 -23.013006 -42.260409 23.068745 -29.02493 -120.82504 -23.013006 0 1015000 -23.013508 -23.013508 -12.874944 -6.2172415 -19.998265 -12.409326 -23.013508 0 1015100 -23.013552 -23.013552 -2.640313 -4.6865325 -1.2216696 -2.012737 -23.013552 0 1015200 -23.013554 -23.013554 0.32473433 1.059677 -0.26808026 0.18260625 -23.013554 0 1015300 -23.013554 -23.013554 -0.26009012 -0.61050457 0.13551636 -0.30528213 -23.013554 0 1015400 -23.013554 -23.013554 -0.07874236 -0.27421426 0.015690177 0.022297002 -23.013554 0 1015500 -23.013554 -23.013554 0.017121309 0.027402903 0.020796943 0.00316408 -23.013554 0 1015600 -23.013554 -23.013554 -0.0056235666 -0.0063543137 -0.0043950023 -0.0061213837 -23.013554 0 1015700 -23.013554 -23.013554 -0.00079862906 -0.0010903721 -0.00022997752 -0.0010755375 -23.013554 0 1015800 -23.013554 -23.013554 -1.1896979e-05 -4.8831412e-05 1.2782198e-05 3.582782e-07 -23.013554 0 1015900 -23.013554 -23.013554 -8.5710139e-07 -6.0419631e-07 -9.4960658e-07 -1.0175013e-06 -23.013554 0 1015966 -23.013554 -23.013554 -7.7735744e-08 -2.4334536e-07 -2.070959e-08 3.0847718e-08 -23.013554 0 Loop time of 1.88283 on 1 procs for 998 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 = -23.0130056101 -23.0135541939 -23.0135541939 Force two-norm initial, final = 0.136214 3.65799e-10 Force max component initial, final = 0.125116 2.51889e-10 Final line search alpha, max atom move = 1 2.51889e-10 Iterations, force evaluations = 998 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5581 | 1.5581 | 1.5581 | 0.0 | 82.75 Neigh | 0.03948 | 0.03948 | 0.03948 | 0.0 | 2.10 Comm | 0.072099 | 0.072099 | 0.072099 | 0.0 | 3.83 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.06 Other | | 0.2119 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 1015966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015966 -23.022796 -23.022796 -44.798458 28.044744 -33.466687 -128.97343 -23.022796 0 1016000 -23.02338 -23.02338 -1.8515237 -2.0293913 -4.2354034 0.71022362 -23.02338 0 1016100 -23.023422 -23.023422 -0.3249325 -0.4310956 -0.89272832 0.3490264 -23.023422 0 1016200 -23.023422 -23.023422 -0.021719772 -0.0092154029 -0.010997029 -0.044946884 -23.023422 0 1016300 -23.023422 -23.023422 0.012807479 0.01522616 0.029978875 -0.006782599 -23.023422 0 1016400 -23.023422 -23.023422 0.00092963457 0.0034583076 3.4874447e-05 -0.00070427836 -23.023422 0 1016500 -23.023422 -23.023422 3.6350831e-05 0.00038239259 -0.00083828278 0.00056494268 -23.023422 0 1016600 -23.023422 -23.023422 -0.0019434423 0.0011351752 -0.0035217221 -0.0034437799 -23.023422 0 1016700 -23.023422 -23.023422 0.005014951 0.0024940908 0.0024646062 0.010086156 -23.023422 0 1016800 -23.023422 -23.023422 1.3446065e-05 2.6828312e-05 -4.0935368e-06 1.7603421e-05 -23.023422 0 1016900 -23.023422 -23.023422 1.06161e-06 -9.9280254e-08 1.8042737e-07 3.1036827e-06 -23.023422 0 1017000 -23.023422 -23.023422 8.2009527e-08 2.5381868e-07 -7.3219625e-08 6.542953e-08 -23.023422 0 1017053 -23.023422 -23.023422 -2.3935793e-09 -1.0662933e-08 -3.3192813e-09 6.8014766e-09 -23.023422 0 Loop time of 2.0102 on 1 procs for 1087 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 = -23.0227963017 -23.0234224906 -23.0234224906 Force two-norm initial, final = 0.146608 1.39115e-11 Force max component initial, final = 0.133514 1.10335e-11 Final line search alpha, max atom move = 1 1.10335e-11 Iterations, force evaluations = 1087 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6859 | 1.6859 | 1.6859 | 0.0 | 83.87 Neigh | 0.069717 | 0.069717 | 0.069717 | 0.0 | 3.47 Comm | 0.072407 | 0.072407 | 0.072407 | 0.0 | 3.60 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.01 Modify | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 0.06 Other | | 0.1808 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 1017053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017053 -23.032287 -23.032287 -41.550454 32.929652 -37.006472 -120.57454 -23.032287 0 1017100 -23.032833 -23.032833 6.0413392 -2.3027297 16.412197 4.0145499 -23.032833 0 1017200 -23.032856 -23.032856 -0.1676803 -0.016762873 -0.53141719 0.045139172 -23.032856 0 1017300 -23.032856 -23.032856 -0.6416569 -0.95789437 0.0016042125 -0.96868054 -23.032856 0 1017400 -23.032856 -23.032856 0.00081869453 0.0062236976 0.0036420332 -0.0074096472 -23.032856 0 1017500 -23.032856 -23.032856 0.0035510545 -0.0031138323 0.0042442253 0.0095227707 -23.032856 0 1017600 -23.032856 -23.032856 -0.0005931021 -0.00067563739 0.00033288478 -0.0014365537 -23.032856 0 1017605 -23.032856 -23.032856 0.00061665708 -0.00029940218 0.00029779933 0.0018515741 -23.032856 0 Loop time of 1.3928 on 1 procs for 552 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0322866351 -23.0328562906 -23.0328562906 Force two-norm initial, final = 0.1403 2.5701e-06 Force max component initial, final = 0.124782 1.91631e-06 Final line search alpha, max atom move = 1 1.91631e-06 Iterations, force evaluations = 552 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1182 | 1.1182 | 1.1182 | 0.0 | 80.29 Neigh | 0.079868 | 0.079868 | 0.079868 | 0.0 | 5.73 Comm | 0.033893 | 0.033893 | 0.033893 | 0.0 | 2.43 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.05 Other | | 0.1599 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 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 : 1017605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017605 -23.03984 -23.03984 -33.113078 35.613331 -39.232644 -95.719922 -23.03984 0 1017700 -23.040193 -23.040193 0.070086188 -0.10622515 0.5974287 -0.28094498 -23.040193 0 1017800 -23.040193 -23.040193 0.20979539 0.22971772 -0.00082304374 0.4004915 -23.040193 0 1017900 -23.040193 -23.040193 -0.015931093 -0.014132388 -0.0063657378 -0.027295152 -23.040193 0 1018000 -23.040193 -23.040193 0.009522981 0.020227413 0.038041922 -0.029700392 -23.040193 0 1018100 -23.040193 -23.040193 0.0012560549 0.0032914847 0.0012854179 -0.00080873794 -23.040193 0 1018200 -23.040193 -23.040193 4.8035447e-05 2.8946906e-05 8.9005913e-05 2.6153521e-05 -23.040193 0 1018300 -23.040193 -23.040193 3.8565703e-06 5.2538923e-06 1.3297196e-06 4.9860989e-06 -23.040193 0 1018400 -23.040193 -23.040193 7.3650455e-09 1.1630035e-08 1.2465736e-08 -2.0006348e-09 -23.040193 0 1018474 -23.040193 -23.040193 -1.871748e-10 -1.7718401e-10 -2.432361e-10 -1.411043e-10 -23.040193 0 Loop time of 2.21998 on 1 procs for 869 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 = -23.0398399114 -23.0401933617 -23.0401933617 Force two-norm initial, final = 0.117214 6.63915e-13 Force max component initial, final = 0.0990323 2.51636e-13 Final line search alpha, max atom move = 1 2.51636e-13 Iterations, force evaluations = 869 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8466 | 1.8466 | 1.8466 | 0.0 | 83.18 Neigh | 0.049597 | 0.049597 | 0.049597 | 0.0 | 2.23 Comm | 0.075527 | 0.075527 | 0.075527 | 0.0 | 3.40 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.05 Other | | 0.2471 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 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 : 1018474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018474 -23.043326 -23.043326 -14.313517 38.316895 -37.709212 -43.548234 -23.043326 0 1018500 -23.043396 -23.043396 1.9182015 1.8959948 8.2271476 -4.3685379 -23.043396 0 1018600 -23.043402 -23.043402 0.91506597 0.85340619 1.8391707 0.052620966 -23.043402 0 1018700 -23.043403 -23.043403 0.80345617 0.48881329 1.0043208 0.91723443 -23.043403 0 1018800 -23.043403 -23.043403 0.20668233 0.30440454 0.34842706 -0.032784605 -23.043403 0 1018900 -23.043404 -23.043404 0.0014935667 -0.0038540608 0.0044163041 0.0039184567 -23.043404 0 1019000 -23.043404 -23.043404 0.0004661443 0.00033852144 -0.00033075521 0.0013906667 -23.043404 0 1019100 -23.043404 -23.043404 1.7922669e-06 -1.7826842e-05 1.3896209e-05 9.3074337e-06 -23.043404 0 1019180 -23.043404 -23.043404 1.8019291e-09 1.4574074e-08 -2.940775e-08 2.0239464e-08 -23.043404 0 Loop time of 2.05627 on 1 procs for 706 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0433256561 -23.0434036251 -23.0434036251 Force two-norm initial, final = 0.0729115 1.44121e-10 Force max component initial, final = 0.0450457 3.32102e-11 Final line search alpha, max atom move = 0.5 1.66051e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7399 | 1.7399 | 1.7399 | 0.0 | 84.61 Neigh | 0.0036592 | 0.0036592 | 0.0036592 | 0.0 | 0.18 Comm | 0.081464 | 0.081464 | 0.081464 | 0.0 | 3.96 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.04 Other | | 0.2303 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019180 -23.040808 -23.040808 12.848236 37.984383 -32.444098 33.004423 -23.040808 0 1019200 -23.040847 -23.040847 4.0012194 -1.5504204 3.7821631 9.7719155 -23.040847 0 1019300 -23.040851 -23.040851 0.14589343 0.1023188 0.24698765 0.088373841 -23.040851 0 1019400 -23.040851 -23.040851 0.095815067 0.074467381 0.045872442 0.16710538 -23.040851 0 1019500 -23.040851 -23.040851 0.042981638 -0.022345797 0.1553004 -0.0040096917 -23.040851 0 1019600 -23.040851 -23.040851 -0.0016847079 -0.001489024 -0.00095533573 -0.0026097641 -23.040851 0 1019700 -23.040851 -23.040851 0.0006925285 0.0010667119 0.0010275073 -1.6633693e-05 -23.040851 0 1019800 -23.040851 -23.040851 1.502155e-05 -4.6251733e-05 -0.00018971009 0.00028102647 -23.040851 0 1019886 -23.040851 -23.040851 -7.1869829e-07 -1.2268332e-05 7.905285e-06 2.2069521e-06 -23.040851 0 Loop time of 2.11022 on 1 procs for 706 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0408079935 -23.0408512859 -23.0408512859 Force two-norm initial, final = 0.0628242 2.03849e-07 Force max component initial, final = 0.0392871 5.01549e-08 Final line search alpha, max atom move = 0.5 2.50775e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7914 | 1.7914 | 1.7914 | 0.0 | 84.89 Neigh | 0.0018349 | 0.0018349 | 0.0018349 | 0.0 | 0.09 Comm | 0.073406 | 0.073406 | 0.073406 | 0.0 | 3.48 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.04 Other | | 0.2427 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019886 -23.031741 -23.031741 43.555564 33.676932 -24.036379 121.02614 -23.031741 0 1019900 -23.032139 -23.032139 -4.8088151 -5.6798039 1.0198979 -9.7665391 -23.032139 0 1020000 -23.032235 -23.032235 -0.086086794 -0.46858042 0.35137073 -0.14105069 -23.032235 0 1020100 -23.032235 -23.032235 0.20885218 0.27373797 0.083018773 0.2697998 -23.032235 0 1020200 -23.032235 -23.032235 -0.00046562398 0.00046700803 -0.0020536131 0.00018973311 -23.032235 0 1020300 -23.032235 -23.032235 0.00095807239 -0.00016074569 0.0014709271 0.0015640357 -23.032235 0 1020370 -23.032235 -23.032235 0.00044265045 0.00026567454 0.0017705186 -0.00070824179 -23.032235 0 Loop time of 1.38781 on 1 procs for 484 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 = -23.0317413054 -23.0322350169 -23.0322350169 Force two-norm initial, final = 0.137862 2.04344e-06 Force max component initial, final = 0.125186 1.83201e-06 Final line search alpha, max atom move = 1 1.83201e-06 Iterations, force evaluations = 484 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0966 | 1.0966 | 1.0966 | 0.0 | 79.02 Neigh | 0.042972 | 0.042972 | 0.042972 | 0.0 | 3.10 Comm | 0.056071 | 0.056071 | 0.056071 | 0.0 | 4.04 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.04 Other | | 0.1914 | | | 13.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020370 -23.017584 -23.017584 70.610122 26.461419 -14.41821 199.78716 -23.017584 0 1020400 -23.018761 -23.018761 -6.830603 5.6322172 -21.913158 -4.2108677 -23.018761 0 1020500 -23.018843 -23.018843 -1.5477654 -2.042518 3.7855029 -6.3862813 -23.018843 0 1020600 -23.018844 -23.018844 0.054753947 -0.3451958 0.16673416 0.34272348 -23.018844 0 1020700 -23.018844 -23.018844 0.00010598585 8.2321514e-05 -0.005847526 0.006083162 -23.018844 0 1020725 -23.018844 -23.018844 -1.4890619e-06 3.4755278e-05 -6.6803241e-06 -3.254214e-05 -23.018844 0 Loop time of 0.630094 on 1 procs for 355 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0175844921 -23.018843834 -23.018843834 Force two-norm initial, final = 0.218419 6.6633e-07 Force max component initial, final = 0.206706 1.52624e-07 Final line search alpha, max atom move = 0.5 7.63122e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5001 | 0.5001 | 0.5001 | 0.0 | 79.37 Neigh | 0.042895 | 0.042895 | 0.042895 | 0.0 | 6.81 Comm | 0.023307 | 0.023307 | 0.023307 | 0.0 | 3.70 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.07 Other | | 0.06327 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 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 : 1020725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020725 -23.000884 -23.000884 86.319877 14.843814 -7.6696184 251.78544 -23.000884 0 1020800 -23.002752 -23.002752 -0.91870043 -0.2649769 9.4322373 -11.923362 -23.002752 0 1020900 -23.00278 -23.00278 -0.016743633 0.12632419 -0.29949417 0.12293908 -23.00278 0 1021000 -23.00278 -23.00278 0.16680102 0.23271976 0.189868 0.077815291 -23.00278 0 1021100 -23.00278 -23.00278 0.00025650557 0.0071927379 -0.0090388973 0.0026156762 -23.00278 0 1021200 -23.00278 -23.00278 0.00047321507 0.00093190042 0.0011490205 -0.00066127567 -23.00278 0 1021300 -23.00278 -23.00278 -0.00016491388 2.0850731e-05 0.00024247387 -0.00075806623 -23.00278 0 1021400 -23.00278 -23.00278 -0.00048649201 -0.0004238426 -0.00035991575 -0.00067571769 -23.00278 0 1021500 -23.00278 -23.00278 -3.1999016e-06 2.3363643e-05 2.600147e-05 -5.8964818e-05 -23.00278 0 1021600 -23.00278 -23.00278 -4.9572309e-06 -7.6105841e-06 -8.0315128e-06 7.7040419e-07 -23.00278 0 1021700 -23.00278 -23.00278 -8.8482381e-07 -1.3198973e-06 -6.911017e-07 -6.4347239e-07 -23.00278 0 1021800 -23.00278 -23.00278 -3.9484641e-08 3.3748808e-09 -4.7850212e-08 -7.3978592e-08 -23.00278 0 1021900 -23.00278 -23.00278 -5.051984e-09 -6.1954318e-09 -1.483139e-08 5.8708699e-09 -23.00278 0 1022000 -23.00278 -23.00278 -7.8133342e-10 -1.2705976e-08 -7.9880475e-10 1.116078e-08 -23.00278 0 1022076 -23.00278 -23.00278 -1.8947014e-10 5.7796974e-10 1.372611e-10 -1.2836413e-09 -23.00278 0 Loop time of 3.31453 on 1 procs for 1351 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 = -23.0008841015 -23.0027800313 -23.0027800313 Force two-norm initial, final = 0.272764 1.63068e-12 Force max component initial, final = 0.26061 1.32851e-12 Final line search alpha, max atom move = 1 1.32851e-12 Iterations, force evaluations = 1351 2698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8 | 2.8 | 2.8 | 0.0 | 84.48 Neigh | 0.054137 | 0.054137 | 0.054137 | 0.0 | 1.63 Comm | 0.11964 | 0.11964 | 0.11964 | 0.0 | 3.61 Output | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.01 Modify | 0.0015624 | 0.0015624 | 0.0015624 | 0.0 | 0.05 Other | | 0.3388 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 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 : 1022076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022076 -22.983841 -22.983841 91.527049 4.417465 -1.3492405 271.51292 -22.983841 0 1022100 -22.985765 -22.985765 -11.714931 -17.427135 -0.60875003 -17.108907 -22.985765 0 1022200 -22.98599 -22.98599 5.9989301 10.533807 3.1860853 4.2768981 -22.98599 0 1022300 -22.985991 -22.985991 -0.1540101 0.22610255 -0.70906383 0.020930966 -22.985991 0 1022400 -22.985991 -22.985991 0.011002196 -0.14178036 0.42955723 -0.25477028 -22.985991 0 1022500 -22.985991 -22.985991 0.017826038 0.038726982 -0.0071927255 0.021943858 -22.985991 0 1022600 -22.985991 -22.985991 0.00084676993 0.0044082968 -0.00075503591 -0.0011129511 -22.985991 0 1022700 -22.985991 -22.985991 -0.00059188067 -0.00061972545 -0.0011751016 1.9185059e-05 -22.985991 0 1022782 -22.985991 -22.985991 -1.0212581e-08 1.7788069e-07 5.8730991e-08 -2.6724942e-07 -22.985991 0 Loop time of 1.78513 on 1 procs for 706 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9838414434 -22.9859914728 -22.9859914728 Force two-norm initial, final = 0.293509 1.53392e-08 Force max component initial, final = 0.28117 4.04314e-09 Final line search alpha, max atom move = 0.5 2.02157e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4606 | 1.4606 | 1.4606 | 0.0 | 81.82 Neigh | 0.084929 | 0.084929 | 0.084929 | 0.0 | 4.76 Comm | 0.04382 | 0.04382 | 0.04382 | 0.0 | 2.45 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.05 Other | | 0.1947 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 37 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 : 1022782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022782 -22.967774 -22.967774 89.277914 -3.0748649 1.8999283 269.00868 -22.967774 0 1022800 -22.969573 -22.969573 3.5891467 -44.80886 18.162462 37.413838 -22.969573 0 1022900 -22.969835 -22.969835 -0.36060799 0.23794287 -0.54375017 -0.77601666 -22.969835 0 1023000 -22.969841 -22.969841 0.073538482 -0.36539146 -0.024960457 0.61096737 -22.969841 0 1023100 -22.969842 -22.969842 -0.0071857512 -0.19786175 -0.55411223 0.73041672 -22.969842 0 1023200 -22.969843 -22.969843 0.0086047161 -0.032027698 0.056718783 0.0011230634 -22.969843 0 1023300 -22.969843 -22.969843 -0.0009199619 0.0010511612 -0.0024311852 -0.0013798618 -22.969843 0 1023400 -22.969843 -22.969843 -0.00024064478 -0.00021430926 -0.00019574676 -0.00031187832 -22.969843 0 1023500 -22.969843 -22.969843 2.2170966e-07 6.6423249e-07 3.9197564e-07 -3.9107916e-07 -22.969843 0 1023600 -22.969843 -22.969843 -9.2864502e-08 -3.5484832e-07 1.5129172e-08 6.112564e-08 -22.969843 0 1023700 -22.969843 -22.969843 4.4678028e-08 9.935904e-08 1.9904186e-08 1.4770857e-08 -22.969843 0 1023800 -22.969843 -22.969843 -2.0773984e-09 -1.2344451e-09 -7.3304102e-09 2.33266e-09 -22.969843 0 1023871 -22.969843 -22.969843 -5.9468486e-10 -1.3109189e-10 -2.047648e-09 3.9468534e-10 -22.969843 0 Loop time of 1.99695 on 1 procs for 1089 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 = -22.9677744364 -22.9698425303 -22.9698425303 Force two-norm initial, final = 0.290579 2.34073e-12 Force max component initial, final = 0.27873 2.12271e-12 Final line search alpha, max atom move = 1 2.12271e-12 Iterations, force evaluations = 1089 2177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6744 | 1.6744 | 1.6744 | 0.0 | 83.85 Neigh | 0.042856 | 0.042856 | 0.042856 | 0.0 | 2.15 Comm | 0.07997 | 0.07997 | 0.07997 | 0.0 | 4.00 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.01 Modify | 0.0012228 | 0.0012228 | 0.0012228 | 0.0 | 0.06 Other | | 0.1982 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 35 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 : 1023871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023871 -22.953306 -22.953306 82.408327 -8.3615556 3.6304561 251.95608 -22.953306 0 1023900 -22.954949 -22.954949 1.7476957 -1.6463379 -10.86772 17.757145 -22.954949 0 1024000 -22.955097 -22.955097 0.15193326 0.16912437 -0.12929242 0.41596783 -22.955097 0 1024100 -22.955098 -22.955098 -0.021130057 0.018810147 -0.00096085473 -0.081239463 -22.955098 0 1024200 -22.955098 -22.955098 0.08415458 0.065044832 0.073113304 0.1143056 -22.955098 0 1024300 -22.955098 -22.955098 0.053965662 -0.017645578 0.098541613 0.081000952 -22.955098 0 1024400 -22.955098 -22.955098 6.6253232e-05 0.00015528764 -0.00016236782 0.00020583987 -22.955098 0 1024500 -22.955098 -22.955098 -0.00015500238 -2.4858228e-05 -0.00024742278 -0.00019272614 -22.955098 0 1024577 -22.955098 -22.955098 -5.9610141e-09 -3.1173755e-08 -1.3164396e-07 1.4493467e-07 -22.955098 0 Loop time of 1.32604 on 1 procs for 706 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9533055497 -22.9550979353 -22.9550979353 Force two-norm initial, final = 0.272047 6.96365e-09 Force max component initial, final = 0.261207 1.48568e-09 Final line search alpha, max atom move = 0.5 7.4284e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0766 | 1.0766 | 1.0766 | 0.0 | 81.19 Neigh | 0.067587 | 0.067587 | 0.067587 | 0.0 | 5.10 Comm | 0.04315 | 0.04315 | 0.04315 | 0.0 | 3.25 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.06 Other | | 0.1377 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59598 ave 59598 max 59598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59598 Ave neighs/atom = 513.776 Neighbor list builds = 34 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 : 1024577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024577 -22.959067 -22.959067 -19.706907 -4.5982916 6.5004231 -61.022854 -22.959067 0 1024600 -22.959181 -22.959181 -3.6608718 8.4525875 -1.7186238 -17.716579 -22.959181 0 1024700 -22.959195 -22.959195 0.26687972 0.20745653 0.19785312 0.39532953 -22.959195 0 1024800 -22.959195 -22.959195 0.0015313854 -0.019516252 0.039690832 -0.015580424 -22.959195 0 1024900 -22.959195 -22.959195 -8.253472e-05 -0.00056153676 0.00036145692 -4.7524316e-05 -22.959195 0 1024940 -22.959195 -22.959195 2.5648301e-05 4.6171031e-05 2.4878865e-05 5.8950062e-06 -22.959195 0 Loop time of 0.672546 on 1 procs for 363 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 = -22.959066801 -22.9591950176 -22.9591950176 Force two-norm initial, final = 0.066409 7.15634e-08 Force max component initial, final = 0.0632978 4.78854e-08 Final line search alpha, max atom move = 1 4.78854e-08 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57132 | 0.57132 | 0.57132 | 0.0 | 84.95 Neigh | 0.015087 | 0.015087 | 0.015087 | 0.0 | 2.24 Comm | 0.021787 | 0.021787 | 0.021787 | 0.0 | 3.24 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.06 Other | | 0.06381 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59582 ave 59582 max 59582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59582 Ave neighs/atom = 513.638 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 : 1024940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024940 -22.944846 -22.944846 73.10405 -10.891995 5.5705622 224.63358 -22.944846 0 1025000 -22.94623 -22.94623 -18.941481 -9.9193945 -2.1956105 -44.709437 -22.94623 0 1025100 -22.946258 -22.946258 0.33748731 0.91069817 -0.063760442 0.16552419 -22.946258 0 1025200 -22.946259 -22.946259 0.23604734 0.043957442 0.79940981 -0.13522523 -22.946259 0 1025300 -22.94626 -22.94626 -0.0894882 -0.50001945 -0.27556055 0.50711539 -22.94626 0 1025400 -22.94626 -22.94626 0.081685743 0.1173461 0.093712736 0.033998389 -22.94626 0 1025500 -22.94626 -22.94626 0.0091515854 0.012854588 0.011021452 0.0035787161 -22.94626 0 1025600 -22.94626 -22.94626 0.0012690909 -0.0044948972 0.021443667 -0.013141497 -22.94626 0 1025700 -22.94626 -22.94626 -0.00057292227 -0.00059494217 -0.0005455439 -0.00057828074 -22.94626 0 1025800 -22.94626 -22.94626 -2.7764715e-05 -4.3587719e-05 -1.6285888e-05 -2.3420539e-05 -22.94626 0 1025900 -22.94626 -22.94626 -3.8086574e-08 -7.6602471e-08 -4.9368456e-09 -3.2720407e-08 -22.94626 0 1026000 -22.94626 -22.94626 1.1245767e-09 8.8210122e-10 1.0807875e-09 1.4108415e-09 -22.94626 0 1026010 -22.94626 -22.94626 2.3966697e-09 4.1690568e-09 1.8551393e-09 1.1658131e-09 -22.94626 0 Loop time of 2.32179 on 1 procs for 1070 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 = -22.9448456092 -22.9462596194 -22.9462596194 Force two-norm initial, final = 0.242513 4.9649e-12 Force max component initial, final = 0.232972 4.32625e-12 Final line search alpha, max atom move = 1 4.32625e-12 Iterations, force evaluations = 1070 2139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9167 | 1.9167 | 1.9167 | 0.0 | 82.55 Neigh | 0.0521 | 0.0521 | 0.0521 | 0.0 | 2.24 Comm | 0.097332 | 0.097332 | 0.097332 | 0.0 | 4.19 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.01 Modify | 0.0012655 | 0.0012655 | 0.0012655 | 0.0 | 0.05 Other | | 0.254 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59561 ave 59561 max 59561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59561 Ave neighs/atom = 513.457 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 : 1026010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026010 -22.934129 -22.934129 61.375955 -13.538869 5.4403529 192.22638 -22.934129 0 1026100 -22.935172 -22.935172 1.0696027 1.3558075 -1.5608979 3.4138985 -22.935172 0 1026200 -22.935187 -22.935187 0.29243606 0.24290954 0.23412646 0.4002722 -22.935187 0 1026300 -22.935187 -22.935187 0.070513649 0.057060214 -0.0060238609 0.1605046 -22.935187 0 1026400 -22.935187 -22.935187 0.0027842395 -0.023277656 0.021856332 0.0097740422 -22.935187 0 1026419 -22.935187 -22.935187 1.3693721e-05 -0.0002315571 0.0010865323 -0.00081389401 -22.935187 0 Loop time of 1.37286 on 1 procs for 409 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9341287361 -22.9351872682 -22.9351872682 Force two-norm initial, final = 0.207883 3.57768e-06 Force max component initial, final = 0.19946 1.12785e-06 Final line search alpha, max atom move = 0.5 5.63925e-07 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1393 | 1.1393 | 1.1393 | 0.0 | 82.99 Neigh | 0.070663 | 0.070663 | 0.070663 | 0.0 | 5.15 Comm | 0.037636 | 0.037636 | 0.037636 | 0.0 | 2.74 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.016603 | 0.016603 | 0.016603 | 0.0 | 1.21 Other | | 0.1085 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59545 ave 59545 max 59545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59545 Ave neighs/atom = 513.319 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 : 1026419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026419 -22.925247 -22.925247 50.305525 -13.354404 4.0584424 160.21254 -22.925247 0 1026500 -22.925985 -22.925985 -1.4116729 1.016706 -2.0302149 -3.2215098 -22.925985 0 1026600 -22.925991 -22.925991 0.67776345 0.40745572 0.43685933 1.1889753 -22.925991 0 1026700 -22.925993 -22.925993 0.21081782 0.9644851 0.44905816 -0.78108979 -22.925993 0 1026800 -22.925994 -22.925994 0.0055732709 -0.0010205952 -0.0073285546 0.025068963 -22.925994 0 1026900 -22.925994 -22.925994 -0.0019363483 -0.0024070641 -0.00080876513 -0.0025932157 -22.925994 0 1027000 -22.925994 -22.925994 3.5509806e-05 5.4686926e-05 2.5434518e-05 2.6407974e-05 -22.925994 0 1027100 -22.925994 -22.925994 -7.2800062e-07 -2.3277773e-06 -1.0093084e-07 2.4470634e-07 -22.925994 0 1027131 -22.925994 -22.925994 1.298297e-08 1.7611403e-08 1.5023397e-08 6.3141092e-09 -22.925994 0 Loop time of 2.34396 on 1 procs for 712 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.925247325 -22.925993623 -22.925993623 Force two-norm initial, final = 0.173379 2.08783e-10 Force max component initial, final = 0.166313 4.66274e-11 Final line search alpha, max atom move = 0.5 2.33137e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9985 | 1.9985 | 1.9985 | 0.0 | 85.26 Neigh | 0.055835 | 0.055835 | 0.055835 | 0.0 | 2.38 Comm | 0.065744 | 0.065744 | 0.065744 | 0.0 | 2.80 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.04 Other | | 0.2228 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 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 : 1027131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027131 -22.918163 -22.918163 40.088643 -11.71884 3.6564996 128.32827 -22.918163 0 1027200 -22.91864 -22.91864 1.3743213 1.6773591 -0.24340957 2.6890145 -22.91864 0 1027300 -22.918647 -22.918647 -0.07029971 -0.092218819 -0.049464844 -0.069215468 -22.918647 0 1027400 -22.918647 -22.918647 -0.01252153 -0.016965842 -0.005158017 -0.01544073 -22.918647 0 1027500 -22.918647 -22.918647 -0.048570233 -0.068417144 -0.017389643 -0.059903911 -22.918647 0 1027590 -22.918647 -22.918647 -0.0012324274 -0.0019400227 -0.00053161742 -0.001225642 -22.918647 0 Loop time of 1.35981 on 1 procs for 459 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 = -22.9181626418 -22.9186468675 -22.9186468675 Force two-norm initial, final = 0.138951 2.62349e-06 Force max component initial, final = 0.133263 2.0153e-06 Final line search alpha, max atom move = 1 2.0153e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1065 | 1.1065 | 1.1065 | 0.0 | 81.37 Neigh | 0.064824 | 0.064824 | 0.064824 | 0.0 | 4.77 Comm | 0.03418 | 0.03418 | 0.03418 | 0.0 | 2.51 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.04 Other | | 0.1536 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59460 ave 59460 max 59460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59460 Ave neighs/atom = 512.586 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 : 1027590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027590 -22.912803 -22.912803 30.588955 -9.0363827 3.2169825 97.586264 -22.912803 0 1027600 -22.913027 -22.913027 16.264559 34.774345 -3.2975158 17.316847 -22.913027 0 1027700 -22.913085 -22.913085 0.029597989 -0.17027083 0.21272099 0.046343799 -22.913085 0 1027800 -22.913086 -22.913086 0.23391857 0.32166417 0.052216697 0.32787485 -22.913086 0 1027900 -22.913086 -22.913086 0.00097648954 0.012892872 0.0017830113 -0.011746415 -22.913086 0 1028000 -22.913086 -22.913086 -0.0030373824 -0.0047064814 -0.0039422832 -0.00046338245 -22.913086 0 1028100 -22.913086 -22.913086 0.0014118067 0.00045881663 0.00098897074 0.0027876327 -22.913086 0 1028200 -22.913086 -22.913086 0.00011202849 0.00026491234 0.00017612467 -0.00010495154 -22.913086 0 1028300 -22.913086 -22.913086 2.9484154e-06 6.9514615e-06 1.5066467e-05 -1.3172682e-05 -22.913086 0 1028400 -22.913086 -22.913086 1.7893624e-07 1.9547935e-07 3.8789787e-07 -4.6568482e-08 -22.913086 0 1028459 -22.913086 -22.913086 5.2412151e-09 7.2053077e-09 -1.1369074e-08 1.9887412e-08 -22.913086 0 Loop time of 2.03627 on 1 procs for 869 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9128033442 -22.9130855726 -22.9130855726 Force two-norm initial, final = 0.105639 4.07665e-11 Force max component initial, final = 0.101369 2.06585e-11 Final line search alpha, max atom move = 0.5 1.03292e-11 Iterations, force evaluations = 869 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7387 | 1.7387 | 1.7387 | 0.0 | 85.38 Neigh | 0.021296 | 0.021296 | 0.021296 | 0.0 | 1.05 Comm | 0.064456 | 0.064456 | 0.064456 | 0.0 | 3.17 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.05 Other | | 0.2107 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 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 : 1028459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028459 -22.909112 -22.909112 20.77422 -6.8632046 1.9914131 67.194452 -22.909112 0 1028500 -22.909242 -22.909242 -0.016501195 -0.10277319 -0.31085345 0.36412306 -22.909242 0 1028600 -22.909247 -22.909247 -0.25501116 -0.045260729 -0.80236755 0.082594785 -22.909247 0 1028700 -22.909247 -22.909247 -0.042205568 0.02343177 0.0099082002 -0.15995667 -22.909247 0 1028800 -22.909247 -22.909247 -0.0310699 -0.0064294729 -0.062883515 -0.023896712 -22.909247 0 1028900 -22.909247 -22.909247 -0.00047393015 0.0031589052 -0.0034565959 -0.0011240998 -22.909247 0 1028922 -22.909247 -22.909247 -0.00043736942 -0.0010161579 -0.00081791556 0.00052196521 -22.909247 0 Loop time of 0.896813 on 1 procs for 463 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 = -22.9091119123 -22.9092474167 -22.9092474167 Force two-norm initial, final = 0.072773 1.46238e-06 Force max component initial, final = 0.0698157 1.05599e-06 Final line search alpha, max atom move = 1 1.05599e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75922 | 0.75922 | 0.75922 | 0.0 | 84.66 Neigh | 0.013994 | 0.013994 | 0.013994 | 0.0 | 1.56 Comm | 0.027753 | 0.027753 | 0.027753 | 0.0 | 3.09 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.06 Other | | 0.09521 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59496 ave 59496 max 59496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59496 Ave neighs/atom = 512.897 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 : 1028922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028922 -22.907036 -22.907036 11.89092 -3.1345998 0.94342918 37.863932 -22.907036 0 1029000 -22.907079 -22.907079 0.0043518276 0.029011131 -0.03149844 0.015542791 -22.907079 0 1029100 -22.907079 -22.907079 -0.0056419415 0.020104086 0.012114559 -0.049144469 -22.907079 0 1029200 -22.907079 -22.907079 0.021464602 0.054471852 0.027161575 -0.017239621 -22.907079 0 1029300 -22.907079 -22.907079 -0.0095763011 -0.0088314474 -0.0026498454 -0.01724761 -22.907079 0 1029400 -22.907079 -22.907079 0.0020545615 0.002483184 0.0026609642 0.0010195363 -22.907079 0 1029500 -22.907079 -22.907079 0.00010845196 8.2532499e-05 0.00014357117 9.9252213e-05 -22.907079 0 1029600 -22.907079 -22.907079 6.1457112e-06 2.852757e-06 6.6385832e-06 8.9457933e-06 -22.907079 0 1029628 -22.907079 -22.907079 -9.0393921e-10 9.8161793e-08 -7.1796735e-08 -2.9076876e-08 -22.907079 0 Loop time of 2.10158 on 1 procs for 706 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9070357646 -22.9070792078 -22.9070792078 Force two-norm initial, final = 0.040916 9.33377e-10 Force max component initial, final = 0.0393474 2.66935e-10 Final line search alpha, max atom move = 0.5 1.33467e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7748 | 1.7748 | 1.7748 | 0.0 | 84.45 Neigh | 0.0054328 | 0.0054328 | 0.0054328 | 0.0 | 0.26 Comm | 0.08792 | 0.08792 | 0.08792 | 0.0 | 4.18 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.04 Other | | 0.2324 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 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 : 1029628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029628 -22.906567 -22.906567 2.9402651 -0.59785941 0.4729707 8.945684 -22.906567 0 1029700 -22.906569 -22.906569 0.06855523 0.22096297 -0.043239901 0.027942616 -22.906569 0 1029800 -22.906569 -22.906569 0.0091365598 0.030102208 0.00076525524 -0.0034577838 -22.906569 0 1029900 -22.906569 -22.906569 0.0016828355 0.0014355214 -0.00052920513 0.0041421902 -22.906569 0 1030000 -22.906569 -22.906569 0.00012086793 -9.499729e-05 0.00044245247 1.5148596e-05 -22.906569 0 1030051 -22.906569 -22.906569 -1.4409821e-05 -2.8286248e-05 -1.7079414e-05 2.1362e-06 -22.906569 0 Loop time of 1.24146 on 1 procs for 423 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 = -22.9065669718 -22.9065694668 -22.9065694668 Force two-norm initial, final = 0.00967093 4.91396e-08 Force max component initial, final = 0.00929704 2.9398e-08 Final line search alpha, max atom move = 1 2.9398e-08 Iterations, force evaluations = 423 845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.07 | 1.07 | 1.07 | 0.0 | 86.19 Neigh | 0.0018661 | 0.0018661 | 0.0018661 | 0.0 | 0.15 Comm | 0.066687 | 0.066687 | 0.066687 | 0.0 | 5.37 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.0058229 | 0.0058229 | 0.0058229 | 0.0 | 0.47 Other | | 0.09702 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59477 ave 59477 max 59477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59477 Ave neighs/atom = 512.733 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030051 -22.907689 -22.907689 -5.3761526 2.1692574 0.22984582 -18.527561 -22.907689 0 1030100 -22.907699 -22.907699 0.93414503 0.70461896 1.7638812 0.33393489 -22.907699 0 1030200 -22.9077 -22.9077 0.10831361 0.52104207 -0.16037033 -0.035730917 -22.9077 0 1030300 -22.9077 -22.9077 0.020547343 -0.030553067 0.0023475353 0.08984756 -22.9077 0 1030400 -22.9077 -22.9077 -0.012969398 -0.023677651 0.00045483908 -0.015685382 -22.9077 0 1030500 -22.9077 -22.9077 -0.00028153073 0.0036506756 0.0031997858 -0.0076950536 -22.9077 0 1030600 -22.9077 -22.9077 -0.0049158146 -0.0038840389 -0.0036483568 -0.0072150481 -22.9077 0 1030700 -22.9077 -22.9077 -0.0004773667 -0.0015042998 -0.0016350305 0.0017072303 -22.9077 0 1030765 -22.9077 -22.9077 5.6742725e-07 -1.9836446e-07 1.5867744e-07 1.7419688e-06 -22.9077 0 Loop time of 2.17916 on 1 procs for 714 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9076885907 -22.9076996725 -22.9076996725 Force two-norm initial, final = 0.0201097 1.64626e-07 Force max component initial, final = 0.0192557 4.06304e-08 Final line search alpha, max atom move = 0.5 2.03152e-08 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.822 | 1.822 | 1.822 | 0.0 | 83.61 Neigh | 0.0082262 | 0.0082262 | 0.0082262 | 0.0 | 0.38 Comm | 0.070229 | 0.070229 | 0.070229 | 0.0 | 3.22 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.04 Other | | 0.2777 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59517 ave 59517 max 59517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59517 Ave neighs/atom = 513.078 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030765 -22.91041 -22.91041 -13.677465 5.5753136 -0.75593295 -45.851776 -22.91041 0 1030800 -22.910475 -22.910475 0.34381156 -4.0101398 6.6265086 -1.5849341 -22.910475 0 1030900 -22.910478 -22.910478 0.26463449 0.49880922 0.15637563 0.13871863 -22.910478 0 1031000 -22.910478 -22.910478 -0.0011449412 -0.0012802989 -3.7713191e-05 -0.0021168116 -22.910478 0 1031100 -22.910478 -22.910478 2.7200733e-05 -0.00044201285 5.5316155e-06 0.00051808344 -22.910478 0 1031128 -22.910478 -22.910478 -4.4345706e-07 -1.1148774e-06 2.7175858e-07 -4.8725232e-07 -22.910478 0 Loop time of 1.20367 on 1 procs for 363 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9104103208 -22.9104783321 -22.9104783321 Force two-norm initial, final = 0.0497478 5.51219e-08 Force max component initial, final = 0.0476516 1.06414e-08 Final line search alpha, max atom move = 0.5 5.3207e-09 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0132 | 1.0132 | 1.0132 | 0.0 | 84.18 Neigh | 0.027833 | 0.027833 | 0.027833 | 0.0 | 2.31 Comm | 0.069053 | 0.069053 | 0.069053 | 0.0 | 5.74 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.04 Other | | 0.09302 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 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 : 1031128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031128 -22.914771 -22.914771 -22.761362 6.6018905 -2.1268586 -72.759118 -22.914771 0 1031200 -22.914941 -22.914941 0.99041947 -0.2124056 0.28515431 2.8985097 -22.914941 0 1031300 -22.914944 -22.914944 0.3879819 -0.065417361 0.70428859 0.52507448 -22.914944 0 1031400 -22.914945 -22.914945 -0.26059563 -0.36065837 -0.042231034 -0.37889748 -22.914945 0 1031500 -22.914945 -22.914945 0.005718878 -0.0092088325 -0.0038840985 0.030249565 -22.914945 0 1031600 -22.914945 -22.914945 7.5831598e-05 0.0018874481 0.0003481465 -0.0020080998 -22.914945 0 1031640 -22.914945 -22.914945 -1.2467589e-06 -8.1197244e-06 2.5806671e-06 1.7987806e-06 -22.914945 0 Loop time of 1.56152 on 1 procs for 512 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9147706382 -22.9149445449 -22.9149445449 Force two-norm initial, final = 0.078712 5.00814e-08 Force max component initial, final = 0.0756065 1.00684e-08 Final line search alpha, max atom move = 0.5 5.03419e-09 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2941 | 1.2941 | 1.2941 | 0.0 | 82.87 Neigh | 0.027962 | 0.027962 | 0.027962 | 0.0 | 1.79 Comm | 0.046867 | 0.046867 | 0.046867 | 0.0 | 3.00 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.03 Other | | 0.1919 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 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 : 1031640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031640 -22.920823 -22.920823 -31.410022 7.9346085 -3.3180894 -98.846584 -22.920823 0 1031700 -22.921144 -22.921144 0.90056639 -1.863176 10.665675 -6.1007994 -22.921144 0 1031800 -22.92115 -22.92115 0.29008461 0.83467809 0.024888395 0.010687348 -22.92115 0 1031900 -22.92115 -22.92115 -0.00069448482 0.013524379 -0.027858039 0.012250206 -22.92115 0 1032000 -22.92115 -22.92115 -0.00015702777 -0.00011895998 -0.00019448319 -0.00015764015 -22.92115 0 1032100 -22.92115 -22.92115 0.00020637548 0.0002839671 7.2565099e-05 0.00026259424 -22.92115 0 1032200 -22.92115 -22.92115 -1.5072937e-07 -1.0861176e-07 -1.806075e-07 -1.6296885e-07 -22.92115 0 1032300 -22.92115 -22.92115 5.7716868e-08 6.3452878e-08 2.278294e-08 8.6914785e-08 -22.92115 0 1032357 -22.92115 -22.92115 -5.0096353e-10 -6.8112792e-10 -7.5359113e-10 -6.8171545e-11 -22.92115 0 Loop time of 2.23908 on 1 procs for 717 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 = -22.9208226183 -22.9211503532 -22.9211503532 Force two-norm initial, final = 0.106875 1.10806e-12 Force max component initial, final = 0.102695 7.82751e-13 Final line search alpha, max atom move = 1 7.82751e-13 Iterations, force evaluations = 717 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.909 | 1.909 | 1.909 | 0.0 | 85.26 Neigh | 0.051332 | 0.051332 | 0.051332 | 0.0 | 2.29 Comm | 0.06172 | 0.06172 | 0.06172 | 0.0 | 2.76 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.04 Other | | 0.216 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 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 : 1032357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032357 -22.928627 -22.928627 -39.264587 9.8667589 -3.5366732 -124.12385 -22.928627 0 1032400 -22.92913 -22.92913 2.8440832 5.7943041 11.799789 -9.0618438 -22.92913 0 1032500 -22.929155 -22.929155 -0.47962056 -0.80266667 -0.77325966 0.13706466 -22.929155 0 1032600 -22.929155 -22.929155 0.020956322 0.098733001 0.13249671 -0.16836075 -22.929155 0 1032700 -22.929155 -22.929155 0.0069804946 -0.1106237 0.015146079 0.1164191 -22.929155 0 1032800 -22.929155 -22.929155 -0.00099794951 0.0027963554 -0.00061621476 -0.0051739891 -22.929155 0 1032900 -22.929155 -22.929155 -0.0016639826 -0.00014294409 -0.0011195698 -0.0037294338 -22.929155 0 1033000 -22.929155 -22.929155 -0.0011961853 -0.0014411521 -0.0015471658 -0.00060023788 -22.929155 0 1033100 -22.929155 -22.929155 5.2974645e-05 0.0001560771 -9.6785306e-07 3.8146837e-06 -22.929155 0 1033166 -22.929155 -22.929155 3.0214881e-05 0.00012501556 -9.0577956e-05 5.6207037e-05 -22.929155 0 Loop time of 2.59032 on 1 procs for 809 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 = -22.9286273401 -22.9291553637 -22.9291553637 Force two-norm initial, final = 0.134203 1.73111e-07 Force max component initial, final = 0.128923 1.29803e-07 Final line search alpha, max atom move = 1 1.29803e-07 Iterations, force evaluations = 809 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1099 | 2.1099 | 2.1099 | 0.0 | 81.45 Neigh | 0.082993 | 0.082993 | 0.082993 | 0.0 | 3.20 Comm | 0.076481 | 0.076481 | 0.076481 | 0.0 | 2.95 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.04 Other | | 0.3198 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 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 : 1033166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033166 -22.938246 -22.938246 -47.523205 10.488595 -4.6027585 -148.45545 -22.938246 0 1033200 -22.938968 -22.938968 4.5936748 3.601363 17.458326 -7.2786645 -22.938968 0 1033300 -22.93902 -22.93902 -0.020147116 -0.22045402 0.43995673 -0.27994406 -22.93902 0 1033400 -22.93902 -22.93902 0.0035000573 0.042173504 0.0032495591 -0.034922891 -22.93902 0 1033500 -22.93902 -22.93902 0.00049292821 -0.002491892 -0.00033580276 0.0043064794 -22.93902 0 1033600 -22.93902 -22.93902 -6.2523876e-05 -0.00013439132 5.378636e-05 -0.00010696667 -22.93902 0 1033700 -22.93902 -22.93902 1.5719358e-05 2.4248849e-05 6.6477458e-06 1.6261478e-05 -22.93902 0 Loop time of 1.64425 on 1 procs for 534 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 = -22.9382460852 -22.9390199596 -22.9390199596 Force two-norm initial, final = 0.160471 3.16885e-08 Force max component initial, final = 0.154145 2.51672e-08 Final line search alpha, max atom move = 1 2.51672e-08 Iterations, force evaluations = 534 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3834 | 1.3834 | 1.3834 | 0.0 | 84.14 Neigh | 0.094431 | 0.094431 | 0.094431 | 0.0 | 5.74 Comm | 0.068282 | 0.068282 | 0.068282 | 0.0 | 4.15 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.03 Other | | 0.09741 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59533 ave 59533 max 59533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59533 Ave neighs/atom = 513.216 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 : 1033700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033700 -22.949717 -22.949717 -55.119672 10.158021 -4.8374302 -170.67961 -22.949717 0 1033800 -22.950761 -22.950761 -6.1041566 1.5217462 -11.050301 -8.7839145 -22.950761 0 1033900 -22.950766 -22.950766 -0.11026272 0.20361943 0.0042418673 -0.53864946 -22.950766 0 1034000 -22.950767 -22.950767 -0.034061462 -0.53980016 0.18820884 0.24940694 -22.950767 0 1034100 -22.950767 -22.950767 -0.0095783799 0.20977425 -0.29634126 0.057831872 -22.950767 0 1034200 -22.950767 -22.950767 0.0023093042 -0.0021295671 0.010440466 -0.0013829869 -22.950767 0 1034300 -22.950767 -22.950767 0.0022904645 1.2418703e-05 -0.0014962879 0.0083552626 -22.950767 0 1034400 -22.950767 -22.950767 -0.0071011991 -0.0064205391 -0.0084233933 -0.0064596648 -22.950767 0 1034421 -22.950767 -22.950767 0.0060081175 0.0063653823 0.0082567896 0.0034021806 -22.950767 0 Loop time of 2.32417 on 1 procs for 721 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 = -22.9497166455 -22.9507666782 -22.9507666782 Force two-norm initial, final = 0.184448 1.25672e-05 Force max component initial, final = 0.177152 8.56646e-06 Final line search alpha, max atom move = 1 8.56646e-06 Iterations, force evaluations = 721 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9011 | 1.9011 | 1.9011 | 0.0 | 81.80 Neigh | 0.1356 | 0.1356 | 0.1356 | 0.0 | 5.83 Comm | 0.078488 | 0.078488 | 0.078488 | 0.0 | 3.38 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.03 Other | | 0.208 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 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 : 1034421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034421 -22.962982 -22.962982 -62.544296 8.792095 -4.5491026 -191.87588 -22.962982 0 1034500 -22.964314 -22.964314 4.9065893 -3.1886324 7.040712 10.867688 -22.964314 0 1034600 -22.964329 -22.964329 -0.69858063 -0.33032759 -0.21583013 -1.5495842 -22.964329 0 1034700 -22.96433 -22.96433 0.087905793 -0.13024746 -0.10128369 0.49524854 -22.96433 0 1034800 -22.96433 -22.96433 0.040822652 -0.057678071 0.083532445 0.096613581 -22.96433 0 1034900 -22.96433 -22.96433 0.0025008309 0.0068267798 0.02332894 -0.022653227 -22.96433 0 1035000 -22.96433 -22.96433 0.00018594005 0.00043057105 0.00013842076 -1.1171673e-05 -22.96433 0 1035081 -22.96433 -22.96433 -0.00062747599 -0.00024969632 -0.00096374151 -0.00066899015 -22.96433 0 Loop time of 2.0702 on 1 procs for 660 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 = -22.9629823003 -22.9643297655 -22.9643297655 Force two-norm initial, final = 0.207166 1.255e-06 Force max component initial, final = 0.199062 9.99382e-07 Final line search alpha, max atom move = 1 9.99382e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6814 | 1.6814 | 1.6814 | 0.0 | 81.22 Neigh | 0.11718 | 0.11718 | 0.11718 | 0.0 | 5.66 Comm | 0.065626 | 0.065626 | 0.065626 | 0.0 | 3.17 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.03 Other | | 0.2052 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 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 : 1035081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035081 -22.977831 -22.977831 -67.870851 6.1555948 -3.9709295 -205.79722 -22.977831 0 1035100 -22.979169 -22.979169 -2.5009603 -0.41283879 -9.0686388 1.9785967 -22.979169 0 1035200 -22.979417 -22.979417 0.24758139 -0.21019965 0.9403637 0.012580103 -22.979417 0 1035300 -22.979418 -22.979418 0.013909516 0.051790745 0.029704324 -0.039766521 -22.979418 0 1035400 -22.979418 -22.979418 0.028212299 0.020185125 0.068467566 -0.0040157951 -22.979418 0 1035500 -22.979418 -22.979418 -0.013602779 -0.013445218 -0.012116606 -0.015246513 -22.979418 0 1035600 -22.979418 -22.979418 -0.00059585022 -0.0011884438 -0.0017478338 0.001148727 -22.979418 0 1035700 -22.979418 -22.979418 3.7168448e-05 0.00034345775 -0.00032089319 8.8940784e-05 -22.979418 0 1035800 -22.979418 -22.979418 1.7647602e-07 5.1259446e-07 7.4353186e-07 -7.2669824e-07 -22.979418 0 Loop time of 1.89739 on 1 procs for 719 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9778311318 -22.9794179761 -22.9794179761 Force two-norm initial, final = 0.222227 2.08853e-08 Force max component initial, final = 0.213396 7.24648e-09 Final line search alpha, max atom move = 0.5 3.62324e-09 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5637 | 1.5637 | 1.5637 | 0.0 | 82.41 Neigh | 0.045005 | 0.045005 | 0.045005 | 0.0 | 2.37 Comm | 0.084918 | 0.084918 | 0.084918 | 0.0 | 4.48 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.04 Other | | 0.2028 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 1035800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035800 -22.993679 -22.993679 -70.274599 2.2417783 -1.6510837 -211.41449 -22.993679 0 1035900 -22.995377 -22.995377 -4.1871735 -5.2379925 0.061366057 -7.384894 -22.995377 0 1036000 -22.995392 -22.995392 0.28455684 0.27943544 0.57163534 0.0025997278 -22.995392 0 1036100 -22.995392 -22.995392 0.008758224 -0.0060254932 -0.0032909517 0.035591117 -22.995392 0 1036200 -22.995392 -22.995392 8.4092893e-05 -6.5310866e-05 -0.00013818049 0.00045577003 -22.995392 0 1036300 -22.995392 -22.995392 0.00022494404 -4.4595061e-06 -7.140485e-05 0.00075069646 -22.995392 0 1036400 -22.995392 -22.995392 4.730769e-07 -1.3774696e-07 -3.7207565e-07 1.9290533e-06 -22.995392 0 1036500 -22.995392 -22.995392 5.7673027e-08 4.5434299e-08 1.3351645e-08 1.1423314e-07 -22.995392 0 1036600 -22.995392 -22.995392 -9.225396e-09 -1.0270164e-08 -3.2519668e-08 1.5113644e-08 -22.995392 0 1036700 -22.995392 -22.995392 7.6896104e-10 1.0864589e-09 -7.5578339e-09 8.7782581e-09 -22.995392 0 1036787 -22.995392 -22.995392 -7.2680677e-10 -1.7291635e-09 -1.0429493e-09 5.9169247e-10 -22.995392 0 Loop time of 3.09649 on 1 procs for 987 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 = -22.9936793814 -22.9953918719 -22.9953918719 Force two-norm initial, final = 0.22833 2.23803e-12 Force max component initial, final = 0.219104 1.79088e-12 Final line search alpha, max atom move = 1 1.79088e-12 Iterations, force evaluations = 987 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.531 | 2.531 | 2.531 | 0.0 | 81.74 Neigh | 0.099176 | 0.099176 | 0.099176 | 0.0 | 3.20 Comm | 0.096713 | 0.096713 | 0.096713 | 0.0 | 3.12 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0011425 | 0.0011425 | 0.0011425 | 0.0 | 0.04 Other | | 0.3682 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 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 : 1036787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036787 -23.009511 -23.009511 -69.451978 -4.6615637 0.62015452 -204.31452 -23.009511 0 1036800 -23.010797 -23.010797 -8.8542366 8.5675571 -11.628367 -23.5019 -23.010797 0 1036900 -23.011121 -23.011121 -0.17899397 0.1655426 -0.20688434 -0.49564017 -23.011121 0 1037000 -23.011124 -23.011124 0.14464063 0.053051415 0.11258949 0.26828099 -23.011124 0 1037100 -23.011124 -23.011124 0.0044156077 -0.0016793473 0.0016448229 0.013281348 -23.011124 0 1037200 -23.011124 -23.011124 0.0020715959 -0.003579539 0.0022115048 0.0075828219 -23.011124 0 1037300 -23.011124 -23.011124 -5.9409938e-06 -2.3966698e-06 -3.755528e-05 2.2128968e-05 -23.011124 0 1037383 -23.011124 -23.011124 -5.7185923e-06 -4.8050083e-06 -9.07161e-06 -3.2791586e-06 -23.011124 0 Loop time of 1.93139 on 1 procs for 596 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 = -23.0095108854 -23.0111241112 -23.0111241112 Force two-norm initial, final = 0.220791 1.12876e-08 Force max component initial, final = 0.211632 9.39214e-09 Final line search alpha, max atom move = 1 9.39214e-09 Iterations, force evaluations = 596 1191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5955 | 1.5955 | 1.5955 | 0.0 | 82.61 Neigh | 0.055272 | 0.055272 | 0.055272 | 0.0 | 2.86 Comm | 0.063148 | 0.063148 | 0.063148 | 0.0 | 3.27 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.03 Other | | 0.2167 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 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 : 1037383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037383 -23.023653 -23.023653 -61.597949 -13.210991 6.1433849 -177.72624 -23.023653 0 1037400 -23.024708 -23.024708 0.13592069 -1.6142587 -0.28955584 2.3115766 -23.024708 0 1037500 -23.024862 -23.024862 -0.16358029 0.065855481 0.43888458 -0.99548095 -23.024862 0 1037600 -23.024863 -23.024863 -0.23612314 -0.21308457 -0.068547377 -0.42673748 -23.024863 0 1037700 -23.024863 -23.024863 0.027452721 -0.027180486 0.055601337 0.053937314 -23.024863 0 1037800 -23.024863 -23.024863 0.0027138547 0.0022319164 0.001752261 0.0041573866 -23.024863 0 1037900 -23.024863 -23.024863 -0.00023916261 -0.00041391239 -0.00090843352 0.00060485809 -23.024863 0 1037979 -23.024863 -23.024863 -5.6212665e-05 -4.933665e-05 -5.8316692e-05 -6.0984653e-05 -23.024863 0 Loop time of 1.88497 on 1 procs for 596 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 = -23.0236527649 -23.024863401 -23.024863401 Force two-norm initial, final = 0.192632 1.04578e-07 Force max component initial, final = 0.183999 6.31426e-08 Final line search alpha, max atom move = 1 6.31426e-08 Iterations, force evaluations = 596 1191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4981 | 1.4981 | 1.4981 | 0.0 | 79.48 Neigh | 0.082228 | 0.082228 | 0.082228 | 0.0 | 4.36 Comm | 0.08154 | 0.08154 | 0.08154 | 0.0 | 4.33 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.04 Other | | 0.2222 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 31 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 : 1037979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037979 -23.033916 -23.033916 -43.249526 -21.161549 14.533813 -123.12084 -23.033916 0 1038000 -23.034435 -23.034435 20.986014 20.985464 52.546665 -10.574088 -23.034435 0 1038100 -23.034501 -23.034501 0.067008817 2.7582196 -1.7927783 -0.76441482 -23.034501 0 1038200 -23.034503 -23.034503 -0.76193438 -0.6143936 -1.9655812 0.29417171 -23.034503 0 1038300 -23.034504 -23.034504 -0.20165296 -0.92012071 0.12166183 0.1935 -23.034504 0 1038400 -23.034505 -23.034505 -0.148907 -0.19822414 -0.21339866 -0.03509821 -23.034505 0 1038500 -23.034505 -23.034505 -0.00095477676 0.0040117611 -0.0075431192 0.0006670278 -23.034505 0 1038600 -23.034505 -23.034505 -3.7359729e-05 -0.0010004519 0.00044851879 0.00043985392 -23.034505 0 1038685 -23.034505 -23.034505 3.1527754e-07 -5.1205104e-07 6.0171216e-06 -4.559238e-06 -23.034505 0 Loop time of 2.16915 on 1 procs for 706 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0339164868 -23.0345046688 -23.0345046688 Force two-norm initial, final = 0.135915 9.30342e-08 Force max component initial, final = 0.127412 1.8216e-08 Final line search alpha, max atom move = 0.5 9.10798e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.804 | 1.804 | 1.804 | 0.0 | 83.16 Neigh | 0.047701 | 0.047701 | 0.047701 | 0.0 | 2.20 Comm | 0.12903 | 0.12903 | 0.12903 | 0.0 | 5.95 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.03 Other | | 0.1875 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 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 : 1038685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038685 -23.038309 -23.038309 -18.700612 -29.270206 23.599293 -50.430923 -23.038309 0 1038700 -23.038385 -23.038385 -3.6133773 10.464278 -9.9900801 -11.31433 -23.038385 0 1038800 -23.038404 -23.038404 -2.3111175 -3.2447358 -0.9044273 -2.7841894 -23.038404 0 1038900 -23.038406 -23.038406 -0.31101653 -0.4930048 -0.41212041 -0.027924393 -23.038406 0 1039000 -23.038406 -23.038406 -0.0054586113 -0.010224414 -0.0049043803 -0.0012470397 -23.038406 0 1039100 -23.038406 -23.038406 0.0058702749 0.0056450374 0.0010075269 0.01095826 -23.038406 0 1039200 -23.038406 -23.038406 0.00010266696 0.00029727411 -2.0913702e-05 3.1640463e-05 -23.038406 0 1039289 -23.038406 -23.038406 -0.00028308077 -0.00011551919 -0.00045982934 -0.00027389377 -23.038406 0 Loop time of 1.82253 on 1 procs for 604 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 = -23.0383094396 -23.0384061264 -23.0384061264 Force two-norm initial, final = 0.067044 5.72479e-07 Force max component initial, final = 0.0521739 4.75616e-07 Final line search alpha, max atom move = 1 4.75616e-07 Iterations, force evaluations = 604 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5445 | 1.5445 | 1.5445 | 0.0 | 84.74 Neigh | 0.028531 | 0.028531 | 0.028531 | 0.0 | 1.57 Comm | 0.0481 | 0.0481 | 0.0481 | 0.0 | 2.64 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.04 Other | | 0.2006 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 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 : 1039289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039289 -23.036305 -23.036305 8.9589091 -34.422849 31.6632 29.636377 -23.036305 0 1039300 -23.036336 -23.036336 -4.1709453 0.66857309 -7.7773729 -5.404036 -23.036336 0 1039400 -23.036341 -23.036341 -0.84746132 -0.52294741 -0.7888324 -1.2306042 -23.036341 0 1039500 -23.036341 -23.036341 -0.038578277 0.25810197 -0.29617016 -0.077666636 -23.036341 0 1039600 -23.036341 -23.036341 0.10027599 0.22893135 -0.022465194 0.094361795 -23.036341 0 1039700 -23.036341 -23.036341 0.00062967274 -0.00076764891 -0.00010928773 0.0027659549 -23.036341 0 1039800 -23.036341 -23.036341 3.7990909e-06 -1.1935014e-05 2.4853642e-05 -1.5213552e-06 -23.036341 0 1039900 -23.036341 -23.036341 5.5077029e-08 6.6193534e-08 3.5598003e-08 6.3439551e-08 -23.036341 0 1039992 -23.036341 -23.036341 -1.4742172e-10 -1.0141582e-09 1.3887755e-10 4.3301549e-10 -23.036341 0 Loop time of 2.1184 on 1 procs for 703 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 = -23.0363048329 -23.0363414216 -23.0363414216 Force two-norm initial, final = 0.0580606 1.72535e-12 Force max component initial, final = 0.0356085 1.04932e-12 Final line search alpha, max atom move = 1 1.04932e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8045 | 1.8045 | 1.8045 | 0.0 | 85.18 Neigh | 0.0046554 | 0.0046554 | 0.0046554 | 0.0 | 0.22 Comm | 0.053501 | 0.053501 | 0.053501 | 0.0 | 2.53 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.04 Other | | 0.2548 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 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 : 1039992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039992 -23.029259 -23.029259 32.344896 -36.464291 37.149534 96.349446 -23.029259 0 1040000 -23.029484 -23.029484 3.4807083 9.7889587 -5.6642696 6.3174358 -23.029484 0 1040100 -23.029582 -23.029582 0.090809794 0.37928989 -0.026883501 -0.079977004 -23.029582 0 1040200 -23.029582 -23.029582 0.071843035 -0.28195369 0.33312672 0.16435607 -23.029582 0 1040300 -23.029582 -23.029582 0.031188691 0.040733273 0.038383492 0.014449308 -23.029582 0 1040400 -23.029582 -23.029582 7.5477701e-05 0.00015080067 -0.0027160898 0.0027917223 -23.029582 0 1040435 -23.029582 -23.029582 1.6318358e-07 -6.1090767e-06 7.0546634e-06 -4.5603599e-07 -23.029582 0 Loop time of 1.34303 on 1 procs for 443 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0292586887 -23.0295822146 -23.0295822146 Force two-norm initial, final = 0.117456 3.16989e-08 Force max component initial, final = 0.0996733 8.52785e-09 Final line search alpha, max atom move = 0.5 4.26393e-09 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1583 | 1.1583 | 1.1583 | 0.0 | 86.24 Neigh | 0.031275 | 0.031275 | 0.031275 | 0.0 | 2.33 Comm | 0.040704 | 0.040704 | 0.040704 | 0.0 | 3.03 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.04 Other | | 0.1122 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 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 : 1040435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040435 -23.019487 -23.019487 49.06443 -33.012792 38.510401 141.69568 -23.019487 0 1040500 -23.020113 -23.020113 -7.3608509 -2.2851783 -8.8270094 -10.970365 -23.020113 0 1040600 -23.020128 -23.020128 0.038571672 0.11130442 0.085346184 -0.080935586 -23.020128 0 1040700 -23.020128 -23.020128 0.030132104 0.085965025 -0.0020837367 0.0065150228 -23.020128 0 1040800 -23.020128 -23.020128 0.00012417924 0.000355922 0.00043807305 -0.00042145733 -23.020128 0 1040900 -23.020128 -23.020128 -0.0035532995 -0.0034808302 -0.00063070809 -0.0065483603 -23.020128 0 1041000 -23.020128 -23.020128 -0.0028631523 -0.0040033254 -0.0023775881 -0.0022085435 -23.020128 0 1041100 -23.020128 -23.020128 -0.0003715466 -0.00099856249 -0.00016411149 4.8034186e-05 -23.020128 0 1041200 -23.020128 -23.020128 0.00016473403 0.00020279387 6.8912208e-05 0.00022249602 -23.020128 0 1041300 -23.020128 -23.020128 4.1353036e-06 4.7762624e-05 4.6165951e-05 -8.1522665e-05 -23.020128 0 1041400 -23.020128 -23.020128 -6.4602666e-05 -9.3336332e-05 -4.258265e-05 -5.7889017e-05 -23.020128 0 1041492 -23.020128 -23.020128 -5.3661214e-08 1.5359905e-06 -8.3553147e-07 -8.6144271e-07 -23.020128 0 Loop time of 2.75347 on 1 procs for 1057 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0194867974 -23.0201281012 -23.0201281012 Force two-norm initial, final = 0.161881 5.94439e-08 Force max component initial, final = 0.146612 1.10781e-08 Final line search alpha, max atom move = 0.5 5.53903e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3608 | 2.3608 | 2.3608 | 0.0 | 85.74 Neigh | 0.053989 | 0.053989 | 0.053989 | 0.0 | 1.96 Comm | 0.085626 | 0.085626 | 0.085626 | 0.0 | 3.11 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.01 Modify | 0.0011451 | 0.0011451 | 0.0011451 | 0.0 | 0.04 Other | | 0.2516 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 19 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 : 1041492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041492 -23.009023 -23.009023 53.036887 -31.618245 35.92599 154.80292 -23.009023 0 1041500 -23.009548 -23.009548 -34.519997 -11.113598 -52.564003 -39.882392 -23.009548 0 1041600 -23.009784 -23.009784 0.47531198 -2.4158381 1.2605686 2.5812054 -23.009784 0 1041700 -23.009787 -23.009787 0.44250688 0.49183874 1.3261032 -0.49042135 -23.009787 0 1041800 -23.009787 -23.009787 -0.0089994948 -0.24667329 0.059278094 0.16039671 -23.009787 0 1041900 -23.009787 -23.009787 0.055150237 0.1447025 -0.045799525 0.066547739 -23.009787 0 1042000 -23.009787 -23.009787 0.001649709 -0.00032380865 0.0021719511 0.0031009847 -23.009787 0 1042100 -23.009787 -23.009787 3.5443648e-05 4.7331734e-05 4.8920645e-05 1.0078564e-05 -23.009787 0 1042142 -23.009787 -23.009787 0.00013185558 0.00056923231 0.00017200027 -0.00034566582 -23.009787 0 Loop time of 1.95007 on 1 procs for 650 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 = -23.0090225406 -23.0097872263 -23.0097872263 Force two-norm initial, final = 0.174631 7.14066e-07 Force max component initial, final = 0.16022 5.89425e-07 Final line search alpha, max atom move = 1 5.89425e-07 Iterations, force evaluations = 650 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7071 | 1.7071 | 1.7071 | 0.0 | 87.54 Neigh | 0.029435 | 0.029435 | 0.029435 | 0.0 | 1.51 Comm | 0.060862 | 0.060862 | 0.060862 | 0.0 | 3.12 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.04 Other | | 0.1517 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 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 : 1042142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042142 -22.999137 -22.999137 51.649878 -27.167763 31.503883 150.61351 -22.999137 0 1042200 -22.999839 -22.999839 5.4624399 6.1434329 11.246629 -1.0027423 -22.999839 0 1042300 -22.999854 -22.999854 0.18551723 0.38777176 0.11705808 0.051721859 -22.999854 0 1042400 -22.999854 -22.999854 -0.0084576357 -0.010028492 -0.0074231417 -0.0079212735 -22.999854 0 1042500 -22.999854 -22.999854 -2.3236494e-06 0.00080816192 -0.00025462433 -0.00056050854 -22.999854 0 1042520 -22.999854 -22.999854 2.1361133e-05 2.185072e-05 2.3350908e-05 1.8881769e-05 -22.999854 0 Loop time of 1.16921 on 1 procs for 378 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9991368505 -22.9998539345 -22.9998539345 Force two-norm initial, final = 0.168451 1.25759e-07 Force max component initial, final = 0.155934 3.17257e-08 Final line search alpha, max atom move = 0.5 1.58628e-08 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92144 | 0.92144 | 0.92144 | 0.0 | 78.81 Neigh | 0.073406 | 0.073406 | 0.073406 | 0.0 | 6.28 Comm | 0.021327 | 0.021327 | 0.021327 | 0.0 | 1.82 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.04 Other | | 0.1525 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 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 : 1042520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042520 -22.990529 -22.990529 45.175478 -22.566153 26.125531 131.96706 -22.990529 0 1042600 -22.991084 -22.991084 -1.2218374 -0.99514517 -1.9410392 -0.72932785 -22.991084 0 1042700 -22.991087 -22.991087 -0.6427981 -0.54834818 -0.67942583 -0.70062029 -22.991087 0 1042800 -22.991087 -22.991087 0.10277908 0.85392215 -0.4530424 -0.092542525 -22.991087 0 1042900 -22.991087 -22.991087 -0.066323515 -0.07047839 0.015501011 -0.14399317 -22.991087 0 1043000 -22.991087 -22.991087 -0.0097063702 0.0045266489 0.0038705499 -0.037516309 -22.991087 0 1043100 -22.991087 -22.991087 -0.0093564059 -0.0053181292 -0.0044616546 -0.018289434 -22.991087 0 1043200 -22.991087 -22.991087 -0.0014753914 0.0016346909 -0.00072472184 -0.0053361433 -22.991087 0 1043300 -22.991087 -22.991087 -0.0045453532 -0.0089428158 0.004520769 -0.0092140127 -22.991087 0 1043313 -22.991087 -22.991087 -0.00018238222 -0.0025815528 -0.0065740445 0.0086084506 -22.991087 0 Loop time of 2.43595 on 1 procs for 793 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 = -22.9905291957 -22.9910874162 -22.9910874162 Force two-norm initial, final = 0.147185 1.15884e-05 Force max component initial, final = 0.136673 8.91512e-06 Final line search alpha, max atom move = 1 8.91512e-06 Iterations, force evaluations = 793 1585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0109 | 2.0109 | 2.0109 | 0.0 | 82.55 Neigh | 0.074482 | 0.074482 | 0.074482 | 0.0 | 3.06 Comm | 0.096514 | 0.096514 | 0.096514 | 0.0 | 3.96 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.04 Other | | 0.253 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 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 : 1043313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043313 -22.983538 -22.983538 36.488084 -17.790182 19.859493 107.39494 -22.983538 0 1043400 -22.983911 -22.983911 2.3757783 -2.6566358 1.6078554 8.1761153 -22.983911 0 1043500 -22.983912 -22.983912 -0.086652712 -0.13115207 -0.044659701 -0.08414637 -22.983912 0 1043600 -22.983912 -22.983912 -0.0063251147 0.0061409432 -0.022110387 -0.0030059004 -22.983912 0 1043700 -22.983912 -22.983912 -0.00027045209 0.0028811067 0.0052117959 -0.0089042588 -22.983912 0 1043800 -22.983912 -22.983912 4.9172909e-05 -8.1462223e-05 0.0001530524 7.5928551e-05 -22.983912 0 1043900 -22.983912 -22.983912 1.9950458e-05 3.9655321e-05 -5.5501008e-06 2.5746154e-05 -22.983912 0 1044000 -22.983912 -22.983912 3.5207645e-06 2.6591266e-06 4.8548427e-06 3.0483243e-06 -22.983912 0 1044100 -22.983912 -22.983912 -1.3128228e-07 -6.6468102e-07 2.3593294e-07 3.4901239e-08 -22.983912 0 1044200 -22.983912 -22.983912 3.7602686e-09 -7.5562071e-09 1.0449562e-08 8.3874505e-09 -22.983912 0 1044280 -22.983912 -22.983912 2.4820836e-09 -4.3759192e-09 1.4981793e-08 -3.1596231e-09 -22.983912 0 Loop time of 2.87147 on 1 procs for 967 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 = -22.9835384548 -22.983912118 -22.983912118 Force two-norm initial, final = 0.119457 1.65764e-11 Force max component initial, final = 0.111257 1.55238e-11 Final line search alpha, max atom move = 1 1.55238e-11 Iterations, force evaluations = 967 1931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3418 | 2.3418 | 2.3418 | 0.0 | 81.55 Neigh | 0.057863 | 0.057863 | 0.057863 | 0.0 | 2.02 Comm | 0.14597 | 0.14597 | 0.14597 | 0.0 | 5.08 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0010736 | 0.0010736 | 0.0010736 | 0.0 | 0.04 Other | | 0.3245 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 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 : 1044280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044280 -22.978329 -22.978329 28.089074 -12.848555 15.155767 81.96001 -22.978329 0 1044300 -22.978517 -22.978517 -1.1715237 -2.9109894 -0.38066362 -0.22291802 -22.978517 0 1044400 -22.978542 -22.978542 0.37606402 0.29431762 0.6074277 0.22644674 -22.978542 0 1044500 -22.978542 -22.978542 -0.00096654826 -0.0062320381 0.0060747614 -0.0027423681 -22.978542 0 1044600 -22.978542 -22.978542 0.00035694051 6.7205743e-05 0.00041597638 0.00058763942 -22.978542 0 1044643 -22.978542 -22.978542 5.2000467e-07 3.4139078e-07 -2.012092e-07 1.4198324e-06 -22.978542 0 Loop time of 1.11802 on 1 procs for 363 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9783286991 -22.9785423306 -22.9785423306 Force two-norm initial, final = 0.0909093 3.93084e-08 Force max component initial, final = 0.0849275 7.5132e-09 Final line search alpha, max atom move = 0.5 3.7566e-09 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9849 | 0.9849 | 0.9849 | 0.0 | 88.09 Neigh | 0.015058 | 0.015058 | 0.015058 | 0.0 | 1.35 Comm | 0.034322 | 0.034322 | 0.034322 | 0.0 | 3.07 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.04 Other | | 0.08322 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 1044643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044643 -22.974978 -22.974978 17.789708 -9.2171595 9.6538793 52.932404 -22.974978 0 1044700 -22.975063 -22.975063 0.83195396 0.46037041 -1.6052727 3.6407642 -22.975063 0 1044800 -22.975068 -22.975068 0.015751449 -0.28623949 1.3967674 -1.0632735 -22.975068 0 1044900 -22.975068 -22.975068 0.019253245 0.0582717 0.27397246 -0.27448442 -22.975068 0 1045000 -22.975068 -22.975068 -0.040413945 -0.0270106 -0.035695047 -0.058536188 -22.975068 0 1045100 -22.975068 -22.975068 0.00096169001 0.00093582375 0.0013088324 0.00064041386 -22.975068 0 1045200 -22.975068 -22.975068 0.002123898 0.0030258919 0.0014620486 0.0018837535 -22.975068 0 1045300 -22.975068 -22.975068 1.9776493e-06 -1.1113619e-06 -1.5730376e-05 2.2774685e-05 -22.975068 0 1045400 -22.975068 -22.975068 6.1309351e-06 7.9440904e-06 -4.9294796e-06 1.5378194e-05 -22.975068 0 1045500 -22.975068 -22.975068 3.0139077e-08 3.6441704e-08 3.4770939e-08 1.9204588e-08 -22.975068 0 1045553 -22.975068 -22.975068 -1.7529971e-07 -1.4131555e-07 -3.1411558e-07 -7.0468011e-08 -22.975068 0 Loop time of 2.7182 on 1 procs for 910 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 = -22.9749780241 -22.9750679364 -22.9750679364 Force two-norm initial, final = 0.0588158 3.65251e-10 Force max component initial, final = 0.0548592 3.25585e-10 Final line search alpha, max atom move = 1 3.25585e-10 Iterations, force evaluations = 910 1819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3698 | 2.3698 | 2.3698 | 0.0 | 87.18 Neigh | 0.046994 | 0.046994 | 0.046994 | 0.0 | 1.73 Comm | 0.06825 | 0.06825 | 0.06825 | 0.0 | 2.51 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.04 Other | | 0.2319 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 1045553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045553 -22.973507 -22.973507 8.1467723 -3.4426198 4.1475888 23.735348 -22.973507 0 1045600 -22.973525 -22.973525 -1.1236734 -0.08697128 -0.36977242 -2.9142766 -22.973525 0 1045700 -22.973526 -22.973526 0.0038348077 0.056624922 -0.034749358 -0.010371141 -22.973526 0 1045800 -22.973526 -22.973526 -0.0015818915 -0.0027383753 -0.0029062438 0.00089894452 -22.973526 0 1045900 -22.973526 -22.973526 2.0785113e-05 1.8200816e-05 2.3247366e-05 2.0907158e-05 -22.973526 0 1046000 -22.973526 -22.973526 7.4293744e-07 8.8641278e-07 7.6780085e-07 5.745987e-07 -22.973526 0 1046100 -22.973526 -22.973526 6.5604564e-10 1.1479845e-08 7.2639608e-09 -1.6775669e-08 -22.973526 0 1046149 -22.973526 -22.973526 6.8480693e-09 -5.2740798e-09 1.3579246e-08 1.2239042e-08 -22.973526 0 Loop time of 1.79097 on 1 procs for 596 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 = -22.9735073844 -22.9735256072 -22.9735256072 Force two-norm initial, final = 0.0262228 2.02705e-11 Force max component initial, final = 0.0246023 1.4076e-11 Final line search alpha, max atom move = 1 1.4076e-11 Iterations, force evaluations = 596 1191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4769 | 1.4769 | 1.4769 | 0.0 | 82.47 Neigh | 0.023757 | 0.023757 | 0.023757 | 0.0 | 1.33 Comm | 0.095363 | 0.095363 | 0.095363 | 0.0 | 5.32 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.04 Other | | 0.1941 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59648 ave 59648 max 59648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59648 Ave neighs/atom = 514.207 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 : 1046149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046149 -22.973908 -22.973908 -2.4024698 0.23449715 -1.1599945 -6.2819122 -22.973908 0 1046200 -22.973909 -22.973909 0.022813209 -0.0012861854 0.070199136 -0.00047332267 -22.973909 0 1046300 -22.973909 -22.973909 0.0063579071 0.0010105103 0.0098070196 0.0082561913 -22.973909 0 1046400 -22.973909 -22.973909 0.00056385058 -0.00037366855 0.0005188633 0.001546357 -22.973909 0 1046500 -22.973909 -22.973909 2.436521e-05 1.0472981e-05 3.894336e-05 2.3679288e-05 -22.973909 0 1046504 -22.973909 -22.973909 6.0104579e-09 -1.0645775e-06 -7.7162708e-07 1.8542359e-06 -22.973909 0 Loop time of 1.04009 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 = linesearch alpha is zero Energy initial, next-to-last, final = -22.9739082445 -22.9739093302 -22.9739093302 Force two-norm initial, final = 0.00683154 2.10396e-08 Force max component initial, final = 0.00651173 5.09045e-09 Final line search alpha, max atom move = 0.5 2.54523e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87306 | 0.87306 | 0.87306 | 0.0 | 83.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033398 | 0.033398 | 0.033398 | 0.0 | 3.21 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.04 Other | | 0.1332 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046504 -22.97619 -22.97619 -11.265094 5.7973316 -5.8451058 -33.747508 -22.97619 0 1046600 -22.976227 -22.976227 -0.23775198 -0.90352519 1.2460549 -1.0557856 -22.976227 0 1046700 -22.976228 -22.976228 -0.045101727 0.18393285 -0.12897464 -0.19026339 -22.976228 0 1046800 -22.976228 -22.976228 -0.015909503 -0.056957906 0.03916915 -0.029939753 -22.976228 0 1046900 -22.976228 -22.976228 -0.0021708028 -0.0028120449 0.0033087611 -0.0070091245 -22.976228 0 1047000 -22.976228 -22.976228 -0.0056898295 -0.014272367 0.0060472365 -0.0088443582 -22.976228 0 1047100 -22.976228 -22.976228 -0.00064145663 -0.00066734581 -1.404598e-05 -0.0012429781 -22.976228 0 1047200 -22.976228 -22.976228 -0.0010603378 0.0014234307 -0.0022204027 -0.0023840413 -22.976228 0 1047300 -22.976228 -22.976228 5.4770027e-05 -6.7012833e-05 2.6652323e-05 0.00020467059 -22.976228 0 1047400 -22.976228 -22.976228 -4.208929e-06 -6.1505621e-06 -5.017258e-06 -1.458967e-06 -22.976228 0 1047500 -22.976228 -22.976228 8.7063509e-09 1.4253617e-08 2.2389964e-08 -1.0524529e-08 -22.976228 0 1047600 -22.976228 -22.976228 -3.0460582e-10 -1.6501836e-09 -7.2580395e-10 1.4621701e-09 -22.976228 0 1047604 -22.976228 -22.976228 -7.2148226e-10 -5.6611724e-10 -1.5393295e-09 -5.9000089e-11 -22.976228 0 Loop time of 3.2874 on 1 procs for 1100 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 = -22.9761900936 -22.9762281826 -22.9762281826 Force two-norm initial, final = 0.0374113 2.04496e-12 Force max component initial, final = 0.0349816 1.5955e-12 Final line search alpha, max atom move = 1 1.5955e-12 Iterations, force evaluations = 1100 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.952 | 2.952 | 2.952 | 0.0 | 89.80 Neigh | 0.0078902 | 0.0078902 | 0.0078902 | 0.0 | 0.24 Comm | 0.1037 | 0.1037 | 0.1037 | 0.0 | 3.15 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.01 Modify | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 0.04 Other | | 0.2223 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 1047604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047604 -22.980339 -22.980339 -19.191814 11.181369 -9.9133333 -58.843479 -22.980339 0 1047700 -22.980463 -22.980463 -0.014862574 0.0089247847 0.016938445 -0.070450952 -22.980463 0 1047800 -22.980464 -22.980464 0.01146833 0.012694515 0.036512603 -0.014802128 -22.980464 0 1047900 -22.980464 -22.980464 0.0012699517 0.00089710505 0.0027384033 0.00017434676 -22.980464 0 1047959 -22.980464 -22.980464 -6.9952631e-08 -2.3583147e-05 5.7497985e-06 1.7623491e-05 -22.980464 0 Loop time of 1.04106 on 1 procs for 355 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.980339085 -22.980463625 -22.980463625 Force two-norm initial, final = 0.065532 9.97767e-08 Force max component initial, final = 0.0609903 2.44394e-08 Final line search alpha, max atom move = 0.5 1.22197e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79986 | 0.79986 | 0.79986 | 0.0 | 76.83 Neigh | 0.011744 | 0.011744 | 0.011744 | 0.0 | 1.13 Comm | 0.071138 | 0.071138 | 0.071138 | 0.0 | 6.83 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.04 Other | | 0.1579 | | | 15.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 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 : 1047959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047959 -22.986319 -22.986319 -27.804786 14.180772 -14.195494 -83.399637 -22.986319 0 1048000 -22.986559 -22.986559 0.37381143 -0.35161155 -1.5117598 2.9848057 -22.986559 0 1048100 -22.986572 -22.986572 1.156736 1.4026903 1.348805 0.71871271 -22.986572 0 1048200 -22.986572 -22.986572 0.030444961 -0.11440682 -0.12334261 0.32908431 -22.986572 0 1048300 -22.986572 -22.986572 -0.079708739 -0.31632261 -0.23406939 0.31126578 -22.986572 0 1048400 -22.986572 -22.986572 0.0019088742 -0.001798714 0.0050883121 0.0024370245 -22.986572 0 1048489 -22.986572 -22.986572 2.6065217e-06 1.6786924e-05 -1.3456537e-06 -7.6217055e-06 -22.986572 0 Loop time of 1.6821 on 1 procs for 530 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9863189781 -22.9865718633 -22.9865718633 Force two-norm initial, final = 0.0926119 6.8583e-08 Force max component initial, final = 0.0864299 1.73927e-08 Final line search alpha, max atom move = 0.5 8.69634e-09 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3756 | 1.3756 | 1.3756 | 0.0 | 81.78 Neigh | 0.062193 | 0.062193 | 0.062193 | 0.0 | 3.70 Comm | 0.070644 | 0.070644 | 0.070644 | 0.0 | 4.20 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.04 Other | | 0.1729 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 29 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048489 -22.993996 -22.993996 -36.868916 17.696274 -20.215132 -108.08789 -22.993996 0 1048500 -22.994331 -22.994331 -16.126187 -19.884627 -24.038153 -4.4557823 -22.994331 0 1048600 -22.994412 -22.994412 0.50620166 0.02355842 0.47830561 1.016741 -22.994412 0 1048700 -22.994412 -22.994412 -0.0060655383 -0.031181512 -0.16773038 0.18071527 -22.994412 0 1048800 -22.994412 -22.994412 -0.0020006297 -0.0025737012 -0.0032891413 -0.0001390467 -22.994412 0 1048900 -22.994412 -22.994412 -1.1975776e-06 -1.4500704e-05 -1.4191017e-05 2.5098988e-05 -22.994412 0 1049000 -22.994412 -22.994412 2.0019667e-07 -2.3851912e-07 -1.063399e-07 9.4544903e-07 -22.994412 0 1049100 -22.994412 -22.994412 -4.4379478e-08 -4.0540855e-08 -4.1762184e-08 -5.0835396e-08 -22.994412 0 1049164 -22.994412 -22.994412 1.9413442e-09 1.6344391e-09 1.4245789e-09 2.7650147e-09 -22.994412 0 Loop time of 2.09227 on 1 procs for 675 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 = -22.9939957788 -22.9944124981 -22.9944124981 Force two-norm initial, final = 0.120015 3.80847e-12 Force max component initial, final = 0.111993 2.86498e-12 Final line search alpha, max atom move = 1 2.86498e-12 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7662 | 1.7662 | 1.7662 | 0.0 | 84.42 Neigh | 0.023491 | 0.023491 | 0.023491 | 0.0 | 1.12 Comm | 0.10227 | 0.10227 | 0.10227 | 0.0 | 4.89 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.04 Other | | 0.1993 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 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 : 1049164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049164 -23.003137 -23.003137 -43.151787 21.05381 -24.853948 -125.65522 -23.003137 0 1049200 -23.003679 -23.003679 -2.5076998 -7.4194168 2.6329546 -2.7366373 -23.003679 0 1049300 -23.003712 -23.003712 -0.042815334 -0.15648907 -0.014215767 0.04225883 -23.003712 0 1049400 -23.003713 -23.003713 0.0070409795 -0.0019259762 0.016702639 0.006346276 -23.003713 0 1049500 -23.003713 -23.003713 -1.6965251e-05 -0.00046864648 7.6067436e-05 0.00034168329 -23.003713 0 1049519 -23.003713 -23.003713 -1.1209295e-06 -9.3791495e-06 2.2219957e-05 -1.6203596e-05 -23.003713 0 Loop time of 1.05899 on 1 procs for 355 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0031370852 -23.0037127136 -23.0037127136 Force two-norm initial, final = 0.139894 5.54177e-07 Force max component initial, final = 0.130161 1.45055e-07 Final line search alpha, max atom move = 0.5 7.25276e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85805 | 0.85805 | 0.85805 | 0.0 | 81.03 Neigh | 0.05424 | 0.05424 | 0.05424 | 0.0 | 5.12 Comm | 0.052039 | 0.052039 | 0.052039 | 0.0 | 4.91 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.04 Other | | 0.09417 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 1049519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049519 -23.013261 -23.013261 -48.323272 24.157649 -30.17402 -138.95345 -23.013261 0 1049600 -23.01395 -23.01395 0.75785613 1.4786928 0.70612013 0.088755441 -23.01395 0 1049700 -23.013954 -23.013954 -0.51830138 -1.088607 -0.38148853 -0.084808622 -23.013954 0 1049800 -23.013956 -23.013956 -0.20596247 -0.20463289 -0.59147661 0.1782221 -23.013956 0 1049900 -23.013956 -23.013956 0.20409854 0.25664389 0.15091509 0.20473664 -23.013956 0 1050000 -23.013956 -23.013956 0.0020173045 0.0023196493 0.0032013929 0.00053087128 -23.013956 0 1050100 -23.013956 -23.013956 0.0018980539 0.0047835527 0.01224036 -0.011329752 -23.013956 0 1050200 -23.013956 -23.013956 0.002360031 0.0049788699 0.0022188922 -0.00011766928 -23.013956 0 1050231 -23.013956 -23.013956 -6.3785884e-06 -3.1092621e-05 -3.6168874e-05 4.812573e-05 -23.013956 0 Loop time of 2.22357 on 1 procs for 712 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 = -23.0132610443 -23.0139558169 -23.0139558169 Force two-norm initial, final = 0.15518 4.0235e-07 Force max component initial, final = 0.143892 9.32533e-08 Final line search alpha, max atom move = 1 9.32533e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8719 | 1.8719 | 1.8719 | 0.0 | 84.18 Neigh | 0.073427 | 0.073427 | 0.073427 | 0.0 | 3.30 Comm | 0.08262 | 0.08262 | 0.08262 | 0.0 | 3.72 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.04 Other | | 0.1947 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 1050231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050231 -23.023497 -23.023497 -45.746188 28.682882 -32.161201 -133.76025 -23.023497 0 1050300 -23.024154 -23.024154 3.1895669 0.93978265 1.2633671 7.365551 -23.024154 0 1050400 -23.024169 -23.024169 -0.52829018 -0.39368007 0.77818037 -1.9693708 -23.024169 0 1050500 -23.024172 -23.024172 0.019711532 0.7892917 -0.47785933 -0.25229778 -23.024172 0 1050600 -23.024173 -23.024173 0.0022061544 0.048842382 0.043444459 -0.085668377 -23.024173 0 1050700 -23.024173 -23.024173 0.00033945951 0.020163966 -0.019518004 0.0003724167 -23.024173 0 1050800 -23.024173 -23.024173 -0.0002387452 -0.0019614772 0.00056375128 0.00068149037 -23.024173 0 1050900 -23.024173 -23.024173 1.9430495e-05 6.4081944e-06 5.7784274e-05 -5.9009834e-06 -23.024173 0 1050936 -23.024173 -23.024173 1.3355207e-09 2.6861743e-07 3.5974382e-08 -3.0058525e-07 -23.024173 0 Loop time of 1.75518 on 1 procs for 705 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 = -23.0234967294 -23.0241730697 -23.0241730697 Force two-norm initial, final = 0.15137 1.1358e-08 Force max component initial, final = 0.138468 2.5294e-09 Final line search alpha, max atom move = 1 2.5294e-09 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4968 | 1.4968 | 1.4968 | 0.0 | 85.28 Neigh | 0.03759 | 0.03759 | 0.03759 | 0.0 | 2.14 Comm | 0.069245 | 0.069245 | 0.069245 | 0.0 | 3.95 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.05 Other | | 0.1506 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 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 : 1050936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050936 -23.032368 -23.032368 -39.818598 30.307626 -34.227513 -115.53591 -23.032368 0 1051000 -23.032851 -23.032851 6.5087974 7.7415746 4.8618331 6.9229845 -23.032851 0 1051100 -23.032864 -23.032864 0.71756985 0.4739322 1.5306378 0.14813955 -23.032864 0 1051200 -23.032866 -23.032866 -0.019082099 -0.66622436 0.88121592 -0.27223786 -23.032866 0 1051300 -23.032866 -23.032866 0.40811569 0.22993809 0.46145945 0.53294953 -23.032866 0 1051400 -23.032866 -23.032866 0.0080404251 0.0069178246 0.007347959 0.0098554916 -23.032866 0 1051500 -23.032866 -23.032866 0.0016627412 0.0011560514 0.0012945922 0.00253758 -23.032866 0 1051600 -23.032866 -23.032866 1.0856283e-05 -2.1329342e-05 2.8523429e-05 2.5374762e-05 -23.032866 0 1051642 -23.032866 -23.032866 -2.481925e-08 8.68391e-07 -1.4692529e-06 5.2640414e-07 -23.032866 0 Loop time of 1.64458 on 1 procs for 706 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0323678015 -23.032866205 -23.032866205 Force two-norm initial, final = 0.133516 2.7046e-08 Force max component initial, final = 0.119565 7.04068e-09 Final line search alpha, max atom move = 0.5 3.52034e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3441 | 1.3441 | 1.3441 | 0.0 | 81.73 Neigh | 0.026256 | 0.026256 | 0.026256 | 0.0 | 1.60 Comm | 0.043132 | 0.043132 | 0.043132 | 0.0 | 2.62 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.05 Other | | 0.2301 | | | 13.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 1051642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051642 -23.037888 -23.037888 -23.386281 32.627654 -33.124142 -69.662355 -23.037888 0 1051700 -23.038069 -23.038069 -0.45858431 -1.2457575 0.42474682 -0.55474225 -23.038069 0 1051800 -23.038075 -23.038075 0.48972673 0.28168232 0.57209626 0.61540161 -23.038075 0 1051900 -23.038075 -23.038075 0.0090934513 0.054509593 -0.048327226 0.021097987 -23.038075 0 1052000 -23.038075 -23.038075 -0.010182898 0.06260997 0.01607332 -0.10923198 -23.038075 0 1052100 -23.038075 -23.038075 -0.0016668305 -0.0096968198 -0.00072345075 0.0054197792 -23.038075 0 1052200 -23.038075 -23.038075 -0.0025630097 0.010845421 -0.016219842 -0.0023146083 -23.038075 0 1052300 -23.038075 -23.038075 -0.0011880389 -0.0016157426 0.0024234253 -0.0043717995 -23.038075 0 1052400 -23.038075 -23.038075 -5.7944973e-05 0.00069744024 -0.00056274608 -0.00030852908 -23.038075 0 1052500 -23.038075 -23.038075 -0.00021633132 -0.00010998868 9.1531631e-05 -0.0006305369 -23.038075 0 1052600 -23.038075 -23.038075 -7.4298455e-06 -8.8614356e-06 -6.6249431e-06 -6.8031577e-06 -23.038075 0 1052700 -23.038075 -23.038075 1.4014956e-08 2.9403268e-07 -1.2618095e-07 -1.2580687e-07 -23.038075 0 1052710 -23.038075 -23.038075 6.6096863e-09 1.3259134e-08 -9.5868704e-09 1.6156795e-08 -23.038075 0 Loop time of 2.67138 on 1 procs for 1068 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0378879976 -23.038075383 -23.038075383 Force two-norm initial, final = 0.0894428 2.91224e-10 Force max component initial, final = 0.0720732 6.07983e-11 Final line search alpha, max atom move = 0.5 3.03992e-11 Iterations, force evaluations = 1068 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2459 | 2.2459 | 2.2459 | 0.0 | 84.07 Neigh | 0.027414 | 0.027414 | 0.027414 | 0.0 | 1.03 Comm | 0.077191 | 0.077191 | 0.077191 | 0.0 | 2.89 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.01 Modify | 0.0012746 | 0.0012746 | 0.0012746 | 0.0 | 0.05 Other | | 0.3193 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052710 -23.037946 -23.037946 1.1686411 32.155391 -28.72713 0.0776617 -23.037946 0 1052800 -23.03795 -23.03795 0.0011318333 6.6292852e-05 0.0022503344 0.0010788726 -23.03795 0 1052900 -23.03795 -23.03795 2.0221364e-06 2.1658849e-07 3.4974235e-06 2.3523973e-06 -23.03795 0 1053000 -23.03795 -23.03795 1.3557215e-08 3.1651273e-08 -1.0289805e-09 1.0049352e-08 -23.03795 0 1053064 -23.03795 -23.03795 2.0570303e-09 2.3835849e-09 1.6327058e-09 2.1548001e-09 -23.03795 0 Loop time of 0.572603 on 1 procs for 354 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 = -23.0379457997 -23.0379499627 -23.0379499627 Force two-norm initial, final = 0.0446044 3.80905e-12 Force max component initial, final = 0.0332633 2.46539e-12 Final line search alpha, max atom move = 1 2.46539e-12 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48829 | 0.48829 | 0.48829 | 0.0 | 85.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020472 | 0.020472 | 0.020472 | 0.0 | 3.58 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.07 Other | | 0.06335 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 1053064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053064 -23.031466 -23.031466 30.792283 28.316859 -21.849964 85.909954 -23.031466 0 1053100 -23.031706 -23.031706 17.295297 21.296038 14.402266 16.187588 -23.031706 0 1053200 -23.03172 -23.03172 0.063461646 0.19028263 -0.043551587 0.0436539 -23.03172 0 1053300 -23.03172 -23.03172 0.14314813 0.32188915 0.18165436 -0.074099118 -23.03172 0 1053400 -23.03172 -23.03172 0.13725334 0.032266518 0.18588335 0.19361014 -23.03172 0 1053500 -23.03172 -23.03172 0.0031857588 -0.0060921304 0.024207631 -0.008558224 -23.03172 0 1053600 -23.03172 -23.03172 5.9209579e-05 0.00019964635 -0.0011586624 0.0011366448 -23.03172 0 1053700 -23.03172 -23.03172 9.2917825e-05 7.9921641e-05 0.00013081803 6.8013805e-05 -23.03172 0 1053777 -23.03172 -23.03172 -1.2717206e-08 -1.8050929e-08 -1.0971702e-08 -9.1289871e-09 -23.03172 0 Loop time of 1.44653 on 1 procs for 713 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0314656013 -23.0317202843 -23.0317202843 Force two-norm initial, final = 0.100113 3.50768e-10 Force max component initial, final = 0.0888705 9.69185e-11 Final line search alpha, max atom move = 0.5 4.84592e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2309 | 1.2309 | 1.2309 | 0.0 | 85.09 Neigh | 0.017534 | 0.017534 | 0.017534 | 0.0 | 1.21 Comm | 0.049349 | 0.049349 | 0.049349 | 0.0 | 3.41 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.06 Other | | 0.1478 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053777 -23.019327 -23.019327 59.322946 21.943421 -12.906868 168.93229 -23.019327 0 1053800 -23.020152 -23.020152 2.0319713 5.7805861 -0.77057211 1.0858999 -23.020152 0 1053900 -23.020243 -23.020243 -0.071168619 -0.11104645 -0.1298123 0.027352893 -23.020243 0 1054000 -23.020244 -23.020244 0.022792167 0.074263607 0.082854434 -0.088741538 -23.020244 0 1054100 -23.020244 -23.020244 0.045758192 0.026505532 -0.03527365 0.1460427 -23.020244 0 1054200 -23.020244 -23.020244 0.014461093 0.00062592663 0.044325748 -0.0015683956 -23.020244 0 1054300 -23.020244 -23.020244 -7.4204317e-05 -0.00014083061 -0.00019193565 0.00011015331 -23.020244 0 1054400 -23.020244 -23.020244 -4.0016115e-05 -1.5394723e-05 -5.7816779e-05 -4.6836844e-05 -23.020244 0 1054490 -23.020244 -23.020244 -1.1614094e-08 -6.9556005e-08 2.6326928e-07 -2.2855556e-07 -23.020244 0 Loop time of 1.88242 on 1 procs for 713 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0193274436 -23.0202442677 -23.0202442677 Force two-norm initial, final = 0.184686 1.77526e-08 Force max component initial, final = 0.174786 3.5713e-09 Final line search alpha, max atom move = 0.5 1.78565e-09 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5941 | 1.5941 | 1.5941 | 0.0 | 84.69 Neigh | 0.038696 | 0.038696 | 0.038696 | 0.0 | 2.06 Comm | 0.0586 | 0.0586 | 0.0586 | 0.0 | 3.11 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.04 Other | | 0.19 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 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 : 1054490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054490 -23.003868 -23.003868 79.134821 12.673317 -4.7460826 229.47723 -23.003868 0 1054500 -23.005153 -23.005153 23.590972 -7.7325971 29.237725 49.267787 -23.005153 0 1054600 -23.005461 -23.005461 -1.1490331 -0.80150398 -1.1273641 -1.5182313 -23.005461 0 1054700 -23.005464 -23.005464 0.69427633 1.3695433 -0.15987708 0.87316274 -23.005464 0 1054800 -23.005464 -23.005464 -0.12427074 -0.42811672 -0.11970413 0.17500864 -23.005464 0 1054900 -23.005464 -23.005464 0.029359298 0.0068589038 0.03462819 0.0465908 -23.005464 0 1055000 -23.005464 -23.005464 2.7282011e-05 -0.00015171267 0.00022202867 1.1530039e-05 -23.005464 0 1055100 -23.005464 -23.005464 1.0396643e-06 -4.4291822e-06 -4.2742969e-06 1.1822472e-05 -23.005464 0 1055200 -23.005464 -23.005464 2.0707305e-08 -8.0409728e-07 7.8946943e-07 7.6749767e-08 -23.005464 0 1055214 -23.005464 -23.005464 2.3212262e-09 1.5436119e-08 -1.0833897e-07 9.9866532e-08 -23.005464 0 Loop time of 1.69555 on 1 procs for 724 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0038684676 -23.005464292 -23.005464292 Force two-norm initial, final = 0.24848 2.44889e-10 Force max component initial, final = 0.23751 1.12181e-10 Final line search alpha, max atom move = 0.5 5.60906e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.358 | 1.358 | 1.358 | 0.0 | 80.09 Neigh | 0.13501 | 0.13501 | 0.13501 | 0.0 | 7.96 Comm | 0.051245 | 0.051245 | 0.051245 | 0.0 | 3.02 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.05 Other | | 0.1502 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 50 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 : 1055214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055214 -22.987474 -22.987474 86.163461 1.8687043 0.52573947 256.09594 -22.987474 0 1055300 -22.989407 -22.989407 -6.2585775 -12.396104 -1.2874076 -5.0922208 -22.989407 0 1055400 -22.989421 -22.989421 0.14437812 -0.091040055 0.64581098 -0.12163656 -22.989421 0 1055500 -22.989421 -22.989421 -0.060557371 -0.019496617 -0.16916307 0.0069875724 -22.989421 0 1055600 -22.989421 -22.989421 -0.00459551 -0.00056962789 0.032304949 -0.045521851 -22.989421 0 1055700 -22.989421 -22.989421 0.00026042106 0.00053275712 0.00041558967 -0.00016708361 -22.989421 0 1055800 -22.989421 -22.989421 -1.9184682e-06 1.1423566e-05 -2.4039634e-05 6.860664e-06 -22.989421 0 1055900 -22.989421 -22.989421 6.3445831e-07 1.8848868e-07 -2.8647183e-07 2.0013581e-06 -22.989421 0 1056000 -22.989421 -22.989421 2.2088459e-07 7.2485508e-07 7.8921469e-08 -1.4112279e-07 -22.989421 0 1056100 -22.989421 -22.989421 -8.5569814e-10 5.9281492e-10 -2.9001329e-09 -2.5977646e-10 -22.989421 0 1056133 -22.989421 -22.989421 9.3776346e-10 1.0054837e-09 2.8669713e-10 1.5211096e-09 -22.989421 0 Loop time of 2.41969 on 1 procs for 919 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 = -22.9874735854 -22.9894208737 -22.9894208737 Force two-norm initial, final = 0.276908 2.68083e-12 Force max component initial, final = 0.265182 1.57496e-12 Final line search alpha, max atom move = 1 1.57496e-12 Iterations, force evaluations = 919 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9838 | 1.9838 | 1.9838 | 0.0 | 81.99 Neigh | 0.092382 | 0.092382 | 0.092382 | 0.0 | 3.82 Comm | 0.082078 | 0.082078 | 0.082078 | 0.0 | 3.39 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.04 Other | | 0.2602 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 37 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 : 1056133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056133 -22.971693 -22.971693 86.412412 -4.4848255 3.4205192 260.30154 -22.971693 0 1056200 -22.973596 -22.973596 3.9004961 6.20601 -8.1022897 13.597768 -22.973596 0 1056300 -22.973647 -22.973647 -0.49920801 -1.2278637 -0.6673513 0.39759095 -22.973647 0 1056400 -22.973647 -22.973647 -0.14301196 -0.35683944 0.032452194 -0.10464863 -22.973647 0 1056500 -22.973647 -22.973647 0.0061282185 -0.0017973277 0.009768818 0.010413165 -22.973647 0 1056600 -22.973647 -22.973647 -0.066477939 -0.074799431 -0.070691595 -0.05394279 -22.973647 0 1056700 -22.973647 -22.973647 0.021250457 0.022535981 0.035784258 0.0054311338 -22.973647 0 1056800 -22.973647 -22.973647 0.0010760633 -0.00011345271 0.0039869819 -0.00064533918 -22.973647 0 1056900 -22.973647 -22.973647 -0.00034363778 -0.0030445327 0.0024724745 -0.00045885517 -22.973647 0 1056941 -22.973647 -22.973647 -0.0021296848 -0.002455143 -0.0038622347 -7.1676489e-05 -22.973647 0 Loop time of 1.90592 on 1 procs for 808 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 = -22.971693243 -22.9736473835 -22.9736473835 Force two-norm initial, final = 0.281252 5.17229e-06 Force max component initial, final = 0.269678 4.00328e-06 Final line search alpha, max atom move = 1 4.00328e-06 Iterations, force evaluations = 808 1615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.554 | 1.554 | 1.554 | 0.0 | 81.53 Neigh | 0.053822 | 0.053822 | 0.053822 | 0.0 | 2.82 Comm | 0.062095 | 0.062095 | 0.062095 | 0.0 | 3.26 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.05 Other | | 0.235 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 53 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056941 -22.95732 -22.95732 80.527979 -9.4090542 4.9817994 246.01119 -22.95732 0 1057000 -22.959009 -22.959009 -0.60772003 4.4138829 12.764516 -19.001559 -22.959009 0 1057100 -22.95905 -22.95905 -0.6628761 -1.2466214 -1.4259309 0.68392403 -22.95905 0 1057200 -22.959052 -22.959052 -0.29404862 -0.76111823 0.14886951 -0.26989714 -22.959052 0 1057300 -22.959052 -22.959052 -0.33879005 -0.5258234 -0.28067906 -0.20986769 -22.959052 0 1057400 -22.959052 -22.959052 -0.028105653 -0.017175032 0.00071141245 -0.067853341 -22.959052 0 1057500 -22.959052 -22.959052 0.059463107 0.066984836 0.068565908 0.042838579 -22.959052 0 1057600 -22.959052 -22.959052 0.00052333636 -0.010988801 -0.023636224 0.036195034 -22.959052 0 1057700 -22.959052 -22.959052 0.043144182 0.05403119 0.036652011 0.038749346 -22.959052 0 1057800 -22.959052 -22.959052 -0.00027190509 0.0024810934 -0.003988496 0.00069168728 -22.959052 0 1057900 -22.959052 -22.959052 -0.00050362644 -0.0014790325 -0.00015171682 0.00011986996 -22.959052 0 1058000 -22.959052 -22.959052 -5.6478094e-05 -4.3660358e-05 -7.4679791e-05 -5.1094133e-05 -22.959052 0 1058100 -22.959052 -22.959052 -7.4404276e-08 -8.8157013e-08 -9.2823235e-08 -4.223258e-08 -22.959052 0 1058152 -22.959052 -22.959052 -1.17111e-07 3.4554976e-08 -1.5713249e-07 -2.2875547e-07 -22.959052 0 Loop time of 3.70697 on 1 procs for 1211 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 = -22.9573196941 -22.9590519474 -22.9590519474 Force two-norm initial, final = 0.265832 2.92192e-10 Force max component initial, final = 0.25501 2.37115e-10 Final line search alpha, max atom move = 1 2.37115e-10 Iterations, force evaluations = 1211 2421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0802 | 3.0802 | 3.0802 | 0.0 | 83.09 Neigh | 0.070096 | 0.070096 | 0.070096 | 0.0 | 1.89 Comm | 0.15491 | 0.15491 | 0.15491 | 0.0 | 4.18 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0013745 | 0.0013745 | 0.0013745 | 0.0 | 0.04 Other | | 0.4001 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59582 ave 59582 max 59582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59582 Ave neighs/atom = 513.638 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 : 1058152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058152 -22.963587 -22.963587 -23.224776 -5.0007992 6.2355991 -70.909129 -22.963587 0 1058200 -22.963746 -22.963746 2.8303081 5.1239249 0.96610982 2.4008895 -22.963746 0 1058300 -22.963755 -22.963755 0.081933468 -0.6255359 0.49593084 0.37540546 -22.963755 0 1058400 -22.963755 -22.963755 -0.098604795 -0.82472327 0.30469617 0.22421272 -22.963755 0 1058500 -22.963755 -22.963755 -0.071606977 -0.2933594 0.011089957 0.067448513 -22.963755 0 1058600 -22.963755 -22.963755 -0.0058694083 -0.0051091163 -0.034278032 0.021778924 -22.963755 0 1058650 -22.963755 -22.963755 0.00016036222 0.00019859511 0.00010811041 0.00017438114 -22.963755 0 Loop time of 1.54042 on 1 procs for 498 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 = -22.9635869449 -22.9637553641 -22.9637553641 Force two-norm initial, final = 0.0768964 3.08872e-07 Force max component initial, final = 0.0735417 2.05934e-07 Final line search alpha, max atom move = 1 2.05934e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.202 | 1.202 | 1.202 | 0.0 | 78.03 Neigh | 0.019872 | 0.019872 | 0.019872 | 0.0 | 1.29 Comm | 0.080634 | 0.080634 | 0.080634 | 0.0 | 5.23 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.04 Other | | 0.2372 | | | 15.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59630 ave 59630 max 59630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59630 Ave neighs/atom = 514.052 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 : 1058650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058650 -22.949474 -22.949474 72.25168 -12.429748 7.6562129 221.52858 -22.949474 0 1058700 -22.950821 -22.950821 -4.0980019 -20.741042 -2.1949729 10.642009 -22.950821 0 1058800 -22.950858 -22.950858 3.011859 0.46258362 3.5972597 4.9757336 -22.950858 0 1058900 -22.950861 -22.950861 0.38347298 0.48932078 0.8294488 -0.16835063 -22.950861 0 1059000 -22.950862 -22.950862 0.22968613 0.19324567 -0.15284461 0.64865734 -22.950862 0 1059100 -22.950863 -22.950863 0.0023850916 0.0012604345 0.00019558923 0.0056992509 -22.950863 0 1059200 -22.950863 -22.950863 0.0001004667 -0.00015363162 0.00029170675 0.00016332496 -22.950863 0 1059300 -22.950863 -22.950863 3.5852289e-06 1.4035177e-06 6.1635812e-06 3.1885877e-06 -22.950863 0 1059400 -22.950863 -22.950863 1.02559e-08 5.5454943e-08 8.2942425e-08 -1.0762967e-07 -22.950863 0 1059486 -22.950863 -22.950863 -5.1879084e-10 -8.5813533e-10 -1.9686648e-10 -5.0137073e-10 -22.950863 0 Loop time of 2.45439 on 1 procs for 836 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 = -22.9494737396 -22.9508627245 -22.9508627245 Force two-norm initial, final = 0.239361 1.23069e-12 Force max component initial, final = 0.229713 8.9034e-13 Final line search alpha, max atom move = 1 8.9034e-13 Iterations, force evaluations = 836 1671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9819 | 1.9819 | 1.9819 | 0.0 | 80.75 Neigh | 0.11183 | 0.11183 | 0.11183 | 0.0 | 4.56 Comm | 0.081491 | 0.081491 | 0.081491 | 0.0 | 3.32 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.04 Other | | 0.278 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59569 ave 59569 max 59569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59569 Ave neighs/atom = 513.526 Neighbor list builds = 41 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 : 1059486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059486 -22.938718 -22.938718 60.988025 -14.22527 6.4255799 190.76376 -22.938718 0 1059500 -22.939573 -22.939573 -30.833632 -9.449057 -67.50871 -15.543129 -22.939573 0 1059600 -22.939764 -22.939764 -3.4803437 -0.93721108 2.2113549 -11.715175 -22.939764 0 1059700 -22.939766 -22.939766 0.075375223 -0.01382382 0.049805787 0.1901437 -22.939766 0 1059800 -22.939766 -22.939766 0.038848232 0.054580158 0.10014071 -0.038176176 -22.939766 0 1059900 -22.939766 -22.939766 0.0033816087 0.027148219 -0.013766709 -0.0032366835 -22.939766 0 1060000 -22.939766 -22.939766 -3.2830088e-05 -9.3887231e-05 -0.00015331481 0.00014871178 -22.939766 0 1060100 -22.939766 -22.939766 2.7718385e-08 2.1210041e-07 -1.1928194e-07 -9.6633128e-09 -22.939766 0 1060136 -22.939766 -22.939766 2.5990413e-08 4.9910216e-08 2.2858078e-08 5.2029442e-09 -22.939766 0 Loop time of 1.80882 on 1 procs for 650 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 = -22.9387184322 -22.9397660201 -22.9397660201 Force two-norm initial, final = 0.206423 5.74138e-11 Force max component initial, final = 0.197908 5.18044e-11 Final line search alpha, max atom move = 1 5.18044e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4786 | 1.4786 | 1.4786 | 0.0 | 81.74 Neigh | 0.028687 | 0.028687 | 0.028687 | 0.0 | 1.59 Comm | 0.052966 | 0.052966 | 0.052966 | 0.0 | 2.93 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.04 Other | | 0.2477 | | | 13.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59569 ave 59569 max 59569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59569 Ave neighs/atom = 513.526 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 : 1060136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060136 -22.929779 -22.929779 50.509536 -13.802524 5.7415263 159.58961 -22.929779 0 1060200 -22.930501 -22.930501 -19.187482 -5.3390642 -30.59066 -21.632721 -22.930501 0 1060300 -22.93052 -22.93052 -0.17203376 -0.47569739 -1.3848383 1.3444344 -22.93052 0 1060400 -22.930521 -22.930521 -0.55901999 -0.19883475 -0.5701304 -0.90809484 -22.930521 0 1060500 -22.930521 -22.930521 -0.016710763 -0.01979416 -0.019498264 -0.010839865 -22.930521 0 1060600 -22.930521 -22.930521 0.011094214 0.039372057 -0.0051056454 -0.00098377082 -22.930521 0 1060700 -22.930521 -22.930521 0.00010109074 1.5597939e-05 -3.2836749e-05 0.00032051104 -22.930521 0 1060800 -22.930521 -22.930521 -9.1686158e-05 8.8722374e-05 -0.00015295827 -0.00021082258 -22.930521 0 1060846 -22.930521 -22.930521 -2.1120907e-08 -3.0181982e-07 -2.0677314e-07 4.4523024e-07 -22.930521 0 Loop time of 1.90064 on 1 procs for 710 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9297787084 -22.9305210338 -22.9305210338 Force two-norm initial, final = 0.172833 1.25769e-08 Force max component initial, final = 0.165636 2.5213e-09 Final line search alpha, max atom move = 0.5 1.26065e-09 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5621 | 1.5621 | 1.5621 | 0.0 | 82.19 Neigh | 0.057395 | 0.057395 | 0.057395 | 0.0 | 3.02 Comm | 0.07536 | 0.07536 | 0.07536 | 0.0 | 3.96 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.04 Other | | 0.2048 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 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 : 1060846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060846 -22.922632 -22.922632 40.928586 -11.322864 5.1422476 128.96637 -22.922632 0 1060900 -22.923104 -22.923104 -0.30971612 -1.9229025 0.13491739 0.85883673 -22.923104 0 1061000 -22.923119 -22.923119 -1.2812652 -1.3617838 -0.98719817 -1.4948135 -22.923119 0 1061100 -22.923119 -22.923119 -0.0026256821 0.012706444 -0.00029007516 -0.020293415 -22.923119 0 1061200 -22.923119 -22.923119 -0.00086210508 -0.0029369967 -1.4276892e-05 0.00036495831 -22.923119 0 1061300 -22.923119 -22.923119 -0.00091635729 -0.00077535681 -0.0038525613 0.0018788462 -22.923119 0 1061400 -22.923119 -22.923119 -1.4388009e-07 -3.533678e-06 5.7254525e-06 -2.6234147e-06 -22.923119 0 1061414 -22.923119 -22.923119 -1.0750176e-06 -1.2707829e-06 -1.2317968e-06 -7.2247314e-07 -22.923119 0 Loop time of 1.25485 on 1 procs for 568 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9226319257 -22.9231188747 -22.9231188747 Force two-norm initial, final = 0.139617 2.32642e-09 Force max component initial, final = 0.133901 1.31985e-09 Final line search alpha, max atom move = 1 1.31985e-09 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0236 | 1.0236 | 1.0236 | 0.0 | 81.57 Neigh | 0.050485 | 0.050485 | 0.050485 | 0.0 | 4.02 Comm | 0.034426 | 0.034426 | 0.034426 | 0.0 | 2.74 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.05 Other | | 0.1455 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59516 ave 59516 max 59516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59516 Ave neighs/atom = 513.069 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 : 1061414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061414 -22.917225 -22.917225 30.528922 -9.4398586 3.5535815 97.473042 -22.917225 0 1061500 -22.917507 -22.917507 -0.088588048 0.28172596 -0.09030194 -0.45718817 -22.917507 0 1061600 -22.917508 -22.917508 -0.015263867 0.12135694 0.031245098 -0.19839364 -22.917508 0 1061700 -22.917508 -22.917508 0.011820409 -0.00067028682 -0.0085138814 0.044645396 -22.917508 0 1061769 -22.917508 -22.917508 -1.2881006e-07 -1.334425e-06 1.574821e-06 -6.2682614e-07 -22.917508 0 Loop time of 1.01604 on 1 procs for 355 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9172254344 -22.9175079001 -22.9175079001 Force two-norm initial, final = 0.105581 1.00669e-07 Force max component initial, final = 0.101233 1.92352e-08 Final line search alpha, max atom move = 0.5 9.61762e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81703 | 0.81703 | 0.81703 | 0.0 | 80.41 Neigh | 0.028871 | 0.028871 | 0.028871 | 0.0 | 2.84 Comm | 0.054678 | 0.054678 | 0.054678 | 0.0 | 5.38 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.04 Other | | 0.1149 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59530 ave 59530 max 59530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59530 Ave neighs/atom = 513.19 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 : 1061769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061769 -22.913502 -22.913502 21.0284 -7.3214457 3.0777574 67.328889 -22.913502 0 1061800 -22.913628 -22.913628 0.51959764 3.4922623 1.7145646 -3.6480339 -22.913628 0 1061900 -22.913638 -22.913638 -0.28225445 -0.3280215 -0.2418636 -0.27687826 -22.913638 0 1062000 -22.913638 -22.913638 -0.14372135 -0.30703961 0.16368503 -0.28780947 -22.913638 0 1062100 -22.913638 -22.913638 -0.010757619 0.0018389375 -0.036669896 0.0025581025 -22.913638 0 1062200 -22.913638 -22.913638 0.00037601522 -0.0019221959 0.0041120302 -0.0010617886 -22.913638 0 1062300 -22.913638 -22.913638 0.00011059641 0.00011571915 0.00012300283 9.3067243e-05 -22.913638 0 1062400 -22.913638 -22.913638 1.7985976e-06 -5.8177666e-06 1.3803841e-05 -2.5902816e-06 -22.913638 0 1062500 -22.913638 -22.913638 1.3430658e-10 4.8000537e-09 2.0494296e-09 -6.4465635e-09 -22.913638 0 1062513 -22.913638 -22.913638 -1.3688271e-09 -4.8018308e-09 -1.1717361e-09 1.8670855e-09 -22.913638 0 Loop time of 2.12197 on 1 procs for 744 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9135019768 -22.9136379894 -22.9136379894 Force two-norm initial, final = 0.0730017 2.13463e-11 Force max component initial, final = 0.0699424 4.98912e-12 Final line search alpha, max atom move = 0.5 2.49456e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7268 | 1.7268 | 1.7268 | 0.0 | 81.38 Neigh | 0.040288 | 0.040288 | 0.040288 | 0.0 | 1.90 Comm | 0.089859 | 0.089859 | 0.089859 | 0.0 | 4.23 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.04 Other | | 0.2639 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59472 ave 59472 max 59472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59472 Ave neighs/atom = 512.69 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 : 1062513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062513 -22.911418 -22.911418 12.610305 -2.4690371 1.7627786 38.537173 -22.911418 0 1062600 -22.911462 -22.911462 -0.76610151 0.35178861 -1.3700501 -1.2800431 -22.911462 0 1062700 -22.911462 -22.911462 -0.013051316 -0.063129334 0.007768726 0.01620666 -22.911462 0 1062800 -22.911462 -22.911462 -0.016584518 0.0098122618 -0.022852307 -0.036713509 -22.911462 0 1062879 -22.911462 -22.911462 1.9026561e-05 8.1110908e-05 -2.0726277e-05 -3.304948e-06 -22.911462 0 Loop time of 0.582449 on 1 procs for 366 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9114184154 -22.9114624029 -22.9114624029 Force two-norm initial, final = 0.0415728 7.89653e-07 Force max component initial, final = 0.0400396 1.85724e-07 Final line search alpha, max atom move = 0.5 9.28619e-08 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48502 | 0.48502 | 0.48502 | 0.0 | 83.27 Neigh | 0.010521 | 0.010521 | 0.010521 | 0.0 | 1.81 Comm | 0.022053 | 0.022053 | 0.022053 | 0.0 | 3.79 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.08 Other | | 0.06434 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59464 ave 59464 max 59464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59464 Ave neighs/atom = 512.621 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 : 1062879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062879 -22.910962 -22.910962 2.3319055 -1.0613054 0.18406006 7.8729619 -22.910962 0 1062900 -22.910964 -22.910964 0.016659223 0.0091740661 0.024311458 0.016492145 -22.910964 0 1063000 -22.910964 -22.910964 0.0032696043 0.0064431795 0.0020675668 0.0012980666 -22.910964 0 1063100 -22.910964 -22.910964 0.00029550917 0.00034595532 0.0001693459 0.00037122629 -22.910964 0 1063200 -22.910964 -22.910964 -2.1297989e-07 -2.0232285e-06 -8.9087862e-07 2.2751675e-06 -22.910964 0 1063241 -22.910964 -22.910964 -3.4972108e-08 -3.3241459e-08 -3.9435564e-08 -3.2239301e-08 -22.910964 0 Loop time of 0.750499 on 1 procs for 362 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9109615085 -22.9109637073 -22.9109637073 Force two-norm initial, final = 0.00861298 5.46665e-10 Force max component initial, final = 0.00818069 1.2154e-10 Final line search alpha, max atom move = 0.5 6.07698e-11 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63259 | 0.63259 | 0.63259 | 0.0 | 84.29 Neigh | 0.0018711 | 0.0018711 | 0.0018711 | 0.0 | 0.25 Comm | 0.036415 | 0.036415 | 0.036415 | 0.0 | 4.85 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.06 Other | | 0.07908 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59477 ave 59477 max 59477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59477 Ave neighs/atom = 512.733 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063241 -22.912116 -22.912116 -5.8801673 2.2328642 -0.71888584 -19.15448 -22.912116 0 1063300 -22.912127 -22.912127 -0.32357092 1.0727182 -1.0735904 -0.96984057 -22.912127 0 1063400 -22.912128 -22.912128 0.1632401 0.011893598 0.21616662 0.26166009 -22.912128 0 1063500 -22.912128 -22.912128 0.011334473 0.072113712 -0.029155489 -0.0089548046 -22.912128 0 1063600 -22.912128 -22.912128 -0.011625057 -0.012439743 -0.011602535 -0.010832893 -22.912128 0 1063700 -22.912128 -22.912128 -0.00024485753 -0.00050339334 -0.00028887001 5.7690738e-05 -22.912128 0 1063742 -22.912128 -22.912128 -5.1300261e-05 -0.00056521911 0.00027029632 0.00014102201 -22.912128 0 Loop time of 1.52214 on 1 procs for 501 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 = -22.9121158924 -22.9121276222 -22.9121276222 Force two-norm initial, final = 0.0207888 7.21981e-07 Force max component initial, final = 0.0199036 5.87292e-07 Final line search alpha, max atom move = 1 5.87292e-07 Iterations, force evaluations = 501 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3328 | 1.3328 | 1.3328 | 0.0 | 87.56 Neigh | 0.002372 | 0.002372 | 0.002372 | 0.0 | 0.16 Comm | 0.047571 | 0.047571 | 0.047571 | 0.0 | 3.13 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.04 Other | | 0.1387 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59485 ave 59485 max 59485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59485 Ave neighs/atom = 512.802 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063742 -22.914894 -22.914894 -13.897185 5.7509997 -1.1068924 -46.335663 -22.914894 0 1063800 -22.914961 -22.914961 -0.27495674 -0.56601723 0.38441078 -0.64326375 -22.914961 0 1063900 -22.914963 -22.914963 -0.33650146 -0.29697563 -0.24553786 -0.46699088 -22.914963 0 1064000 -22.914964 -22.914964 -0.22156994 -0.30606867 0.052944174 -0.41158533 -22.914964 0 1064100 -22.914964 -22.914964 -0.035270698 -0.040507743 -0.035696721 -0.029607629 -22.914964 0 1064200 -22.914964 -22.914964 -0.00093425032 0.00093481994 -0.00041265081 -0.0033249201 -22.914964 0 1064300 -22.914964 -22.914964 -5.4475874e-06 5.3433265e-06 -1.1634877e-05 -1.0051212e-05 -22.914964 0 1064400 -22.914964 -22.914964 -1.238117e-07 -1.3076422e-07 -1.9425557e-07 -4.6415311e-08 -22.914964 0 1064479 -22.914964 -22.914964 -1.1733316e-10 -1.5159531e-10 2.0410844e-11 -2.2081501e-10 -22.914964 0 Loop time of 2.1703 on 1 procs for 737 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 = -22.9148942101 -22.9149638383 -22.9149638383 Force two-norm initial, final = 0.0502996 6.56419e-13 Force max component initial, final = 0.0481454 2.2944e-13 Final line search alpha, max atom move = 1 2.2944e-13 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8511 | 1.8511 | 1.8511 | 0.0 | 85.29 Neigh | 0.0065989 | 0.0065989 | 0.0065989 | 0.0 | 0.30 Comm | 0.10691 | 0.10691 | 0.10691 | 0.0 | 4.93 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.016908 | 0.016908 | 0.016908 | 0.0 | 0.78 Other | | 0.1886 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 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 : 1064479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064479 -22.91933 -22.91933 -23.036278 6.8677364 -2.6815397 -73.295032 -22.91933 0 1064500 -22.919485 -22.919485 0.088853804 2.1487319 -1.7681754 -0.1139951 -22.919485 0 1064600 -22.919507 -22.919507 -0.02623886 0.044890704 -0.11015971 -0.01344757 -22.919507 0 1064700 -22.919507 -22.919507 -0.0048846888 -0.014636644 -0.0074689508 0.0074515282 -22.919507 0 1064800 -22.919507 -22.919507 -0.0093701095 -0.0013101493 -0.010087761 -0.016712418 -22.919507 0 1064900 -22.919507 -22.919507 1.1606636e-05 7.6236697e-06 2.7094572e-05 1.01665e-07 -22.919507 0 1064993 -22.919507 -22.919507 -2.2348241e-06 -2.0778722e-06 -3.093672e-08 -4.5956633e-06 -22.919507 0 Loop time of 1.55051 on 1 procs for 514 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 = -22.9193303862 -22.9195073372 -22.9195073372 Force two-norm initial, final = 0.0793393 5.2759e-09 Force max component initial, final = 0.0761489 4.7746e-09 Final line search alpha, max atom move = 1 4.7746e-09 Iterations, force evaluations = 514 1027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3552 | 1.3552 | 1.3552 | 0.0 | 87.40 Neigh | 0.025779 | 0.025779 | 0.025779 | 0.0 | 1.66 Comm | 0.037812 | 0.037812 | 0.037812 | 0.0 | 2.44 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.04 Other | | 0.131 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 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 : 1064993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064993 -22.925472 -22.925472 -31.52975 8.4026193 -3.6673179 -99.324552 -22.925472 0 1065000 -22.925696 -22.925696 3.5466324 6.0839827 -1.6871458 6.2430604 -22.925696 0 1065100 -22.925801 -22.925801 -0.996175 -0.84278893 -2.2180999 0.072363851 -22.925801 0 1065200 -22.925803 -22.925803 0.39998114 0.51529849 0.62541001 0.059234919 -22.925803 0 1065300 -22.925803 -22.925803 -0.12578722 -0.30868077 -0.108535 0.039854114 -22.925803 0 1065400 -22.925803 -22.925803 0.0060840114 -0.020915979 0.10020429 -0.061036273 -22.925803 0 1065500 -22.925803 -22.925803 0.0012349016 0.00086177418 0.001264843 0.0015780875 -22.925803 0 1065600 -22.925803 -22.925803 0.00014555763 -0.00012134435 5.199024e-05 0.00050602701 -22.925803 0 1065700 -22.925803 -22.925803 -9.2096823e-05 -9.2130602e-05 -9.2086512e-05 -9.2073356e-05 -22.925803 0 1065712 -22.925803 -22.925803 1.6556175e-07 -9.6484946e-07 1.4384191e-06 2.3115598e-08 -22.925803 0 Loop time of 2.29485 on 1 procs for 719 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.925471618 -22.9258034345 -22.9258034345 Force two-norm initial, final = 0.107453 1.11902e-07 Force max component initial, final = 0.103172 2.43358e-08 Final line search alpha, max atom move = 0.5 1.21679e-08 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9043 | 1.9043 | 1.9043 | 0.0 | 82.98 Neigh | 0.063323 | 0.063323 | 0.063323 | 0.0 | 2.76 Comm | 0.096582 | 0.096582 | 0.096582 | 0.0 | 4.21 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.04 Other | | 0.2296 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 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 : 1065712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065712 -22.933375 -22.933375 -39.728117 10.228437 -4.8998332 -124.51295 -22.933375 0 1065800 -22.933904 -22.933904 -2.7053024 -7.1478536 1.301319 -2.2693727 -22.933904 0 1065900 -22.933907 -22.933907 0.19324773 0.92841322 -0.29907829 -0.049591738 -22.933907 0 1066000 -22.933907 -22.933907 0.075917538 -0.012282463 0.073090517 0.16694456 -22.933907 0 1066100 -22.933907 -22.933907 0.000466715 0.052814687 -0.085604848 0.034190307 -22.933907 0 1066200 -22.933907 -22.933907 -0.0011286157 -0.0025661714 -0.0037930693 0.0029733937 -22.933907 0 1066300 -22.933907 -22.933907 -0.0014768545 -0.0038067477 -0.0031957864 0.0025719705 -22.933907 0 1066400 -22.933907 -22.933907 -0.00016921633 -0.00040383551 -0.00013712384 3.3310364e-05 -22.933907 0 1066418 -22.933907 -22.933907 -7.3481661e-07 -3.4196131e-06 3.7992473e-06 -2.5840841e-06 -22.933907 0 Loop time of 1.93771 on 1 procs for 706 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9333746059 -22.9339074613 -22.9339074613 Force two-norm initial, final = 0.134715 2.00316e-07 Force max component initial, final = 0.129303 4.23876e-08 Final line search alpha, max atom move = 0.5 2.11938e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6666 | 1.6666 | 1.6666 | 0.0 | 86.01 Neigh | 0.030919 | 0.030919 | 0.030919 | 0.0 | 1.60 Comm | 0.054856 | 0.054856 | 0.054856 | 0.0 | 2.83 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.04 Other | | 0.1843 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 1066418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066418 -22.94308 -22.94308 -47.524348 11.131743 -5.2644554 -148.44033 -22.94308 0 1066500 -22.943842 -22.943842 -1.0329029 -1.3024084 0.29386307 -2.0901635 -22.943842 0 1066600 -22.943855 -22.943855 0.30804942 0.42922929 0.093000264 0.40191872 -22.943855 0 1066700 -22.943855 -22.943855 -0.24962226 -0.69016004 0.14768082 -0.20638756 -22.943855 0 1066800 -22.943856 -22.943856 0.0074156156 0.039876159 0.013687703 -0.031317015 -22.943856 0 1066900 -22.943856 -22.943856 -0.003628624 -0.0035790717 0.00090789484 -0.0082146952 -22.943856 0 1067000 -22.943856 -22.943856 0.01206865 0.017114863 0.010249435 0.0088416514 -22.943856 0 1067100 -22.943856 -22.943856 -0.00033139442 -0.0010987655 -0.0033513971 0.0034559793 -22.943856 0 1067200 -22.943856 -22.943856 -0.00049827317 -0.00053552931 -0.00057121443 -0.00038807576 -22.943856 0 1067300 -22.943856 -22.943856 7.6493374e-08 1.6308374e-07 1.289632e-07 -6.2566809e-08 -22.943856 0 1067370 -22.943856 -22.943856 1.1377716e-08 5.3566533e-08 -1.3313524e-10 -1.930025e-08 -22.943856 0 Loop time of 2.94958 on 1 procs for 952 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 = -22.943080449 -22.9438557584 -22.9438557584 Force two-norm initial, final = 0.160541 5.93424e-11 Force max component initial, final = 0.154101 5.55846e-11 Final line search alpha, max atom move = 1 5.55846e-11 Iterations, force evaluations = 952 1903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4798 | 2.4798 | 2.4798 | 0.0 | 84.07 Neigh | 0.070711 | 0.070711 | 0.070711 | 0.0 | 2.40 Comm | 0.10485 | 0.10485 | 0.10485 | 0.0 | 3.55 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0010896 | 0.0010896 | 0.0010896 | 0.0 | 0.04 Other | | 0.2929 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 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 : 1067370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067370 -22.954605 -22.954605 -55.438482 10.917288 -6.591074 -170.64166 -22.954605 0 1067400 -22.955572 -22.955572 -1.7462015 -0.71699832 -1.2650687 -3.2565375 -22.955572 0 1067500 -22.95565 -22.95565 -0.89822107 0.35444086 -1.8347057 -1.2143984 -22.95565 0 1067600 -22.955652 -22.955652 0.12465651 0.37903328 -0.39675939 0.39169565 -22.955652 0 1067700 -22.955652 -22.955652 -0.0053099541 -0.0042368459 -0.0029871621 -0.0087058544 -22.955652 0 1067800 -22.955652 -22.955652 -0.0017202413 -0.0041074432 0.0064669393 -0.0075202198 -22.955652 0 1067897 -22.955652 -22.955652 0.0019858775 0.00056022303 0.0061029914 -0.00070558191 -22.955652 0 Loop time of 1.77904 on 1 procs for 527 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 = -22.9546051995 -22.9556521992 -22.9556521992 Force two-norm initial, final = 0.184487 7.21074e-06 Force max component initial, final = 0.177079 6.3307e-06 Final line search alpha, max atom move = 1 6.3307e-06 Iterations, force evaluations = 527 1053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4517 | 1.4517 | 1.4517 | 0.0 | 81.60 Neigh | 0.12156 | 0.12156 | 0.12156 | 0.0 | 6.83 Comm | 0.058127 | 0.058127 | 0.058127 | 0.0 | 3.27 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.03 Other | | 0.1469 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 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 : 1067897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067897 -22.967844 -22.967844 -62.43774 9.8827671 -6.3303095 -190.86568 -22.967844 0 1067900 -22.96803 -22.96803 14.362869 -112.30005 -53.589132 208.97779 -22.96803 0 1068000 -22.969156 -22.969156 1.6535999 3.1819067 2.3616579 -0.58276497 -22.969156 0 1068100 -22.969162 -22.969162 -0.0064560123 -0.045446092 0.035612408 -0.0095343531 -22.969162 0 1068200 -22.969162 -22.969162 0.0057930669 0.0085670216 0.0099670998 -0.0011549207 -22.969162 0 1068300 -22.969162 -22.969162 -0.00015011461 -9.8525832e-05 -8.5004159e-05 -0.00026681383 -22.969162 0 1068345 -22.969162 -22.969162 3.8600315e-05 5.9471991e-05 5.611726e-05 2.1169444e-07 -22.969162 0 Loop time of 1.52388 on 1 procs for 448 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 = -22.9678441513 -22.9691619307 -22.9691619307 Force two-norm initial, final = 0.206123 1.98886e-07 Force max component initial, final = 0.197977 6.16518e-08 Final line search alpha, max atom move = 1 6.16518e-08 Iterations, force evaluations = 448 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.219 | 1.219 | 1.219 | 0.0 | 79.99 Neigh | 0.11535 | 0.11535 | 0.11535 | 0.0 | 7.57 Comm | 0.053163 | 0.053163 | 0.053163 | 0.0 | 3.49 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.03 Other | | 0.1358 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 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 : 1068345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068345 -22.982471 -22.982471 -66.545673 7.2412945 -5.6801505 -201.19816 -22.982471 0 1068400 -22.983934 -22.983934 -1.050847 9.5071612 -9.1641574 -3.4955448 -22.983934 0 1068500 -22.983989 -22.983989 -0.0011554501 -0.015054677 -0.10803416 0.11962249 -22.983989 0 1068600 -22.98399 -22.98399 0.23280517 0.01310187 0.5752078 0.11010583 -22.98399 0 1068700 -22.98399 -22.98399 -0.34423304 -0.34313972 -0.29402097 -0.39553843 -22.98399 0 1068800 -22.98399 -22.98399 0.0073809823 0.010220332 0.005295547 0.0066270674 -22.98399 0 1068900 -22.98399 -22.98399 0.00090073204 -0.0017639537 -0.00037044347 0.0048365933 -22.98399 0 1069000 -22.98399 -22.98399 6.990733e-05 5.8373892e-05 0.00011545255 3.5895548e-05 -22.98399 0 1069100 -22.98399 -22.98399 -8.9657318e-06 -5.5650556e-06 -1.1965494e-05 -9.3666459e-06 -22.98399 0 1069200 -22.98399 -22.98399 2.547789e-06 1.2242741e-06 3.4125591e-06 3.0065336e-06 -22.98399 0 1069300 -22.98399 -22.98399 -5.4634196e-08 -1.0584577e-07 -4.9319476e-09 -5.3124873e-08 -22.98399 0 1069357 -22.98399 -22.98399 5.8385375e-08 9.1693884e-08 5.743422e-08 2.6028021e-08 -22.98399 0 Loop time of 3.06123 on 1 procs for 1012 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9824706043 -22.98398975 -22.98398975 Force two-norm initial, final = 0.217383 1.16083e-10 Force max component initial, final = 0.208591 9.5004e-11 Final line search alpha, max atom move = 1 9.5004e-11 Iterations, force evaluations = 1012 2023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5557 | 2.5557 | 2.5557 | 0.0 | 83.49 Neigh | 0.12099 | 0.12099 | 0.12099 | 0.0 | 3.95 Comm | 0.082177 | 0.082177 | 0.082177 | 0.0 | 2.68 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.0011582 | 0.0011582 | 0.0011582 | 0.0 | 0.04 Other | | 0.3009 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 1069357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069357 -22.997776 -22.997776 -68.117813 2.9889151 -4.1612337 -203.18112 -22.997776 0 1069400 -22.999287 -22.999287 0.90380941 8.5203794 -6.2278172 0.41886603 -22.999287 0 1069500 -22.999351 -22.999351 -1.5676805 -4.5355764 -0.082569012 -0.084896045 -22.999351 0 1069600 -22.999354 -22.999354 -0.56126544 -1.7923864 0.34969268 -0.24110266 -22.999354 0 1069700 -22.999355 -22.999355 0.31060193 -0.047738343 0.77033389 0.20921025 -22.999355 0 1069800 -22.999355 -22.999355 0.010625789 -0.0062673155 0.017272893 0.020871789 -22.999355 0 1069900 -22.999355 -22.999355 -4.2474947e-05 -8.8823602e-05 -4.7792241e-05 9.1910028e-06 -22.999355 0 1070000 -22.999355 -22.999355 -9.7723296e-07 1.0013289e-06 -7.878525e-07 -3.1451752e-06 -22.999355 0 1070063 -22.999355 -22.999355 1.2849686e-08 6.0437276e-09 1.4852343e-08 1.7652986e-08 -22.999355 0 Loop time of 1.96205 on 1 procs for 706 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9977757717 -22.9993551598 -22.9993551598 Force two-norm initial, final = 0.219512 9.33041e-10 Force max component initial, final = 0.210539 1.9769e-10 Final line search alpha, max atom move = 0.5 9.8845e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5745 | 1.5745 | 1.5745 | 0.0 | 80.25 Neigh | 0.084466 | 0.084466 | 0.084466 | 0.0 | 4.30 Comm | 0.096401 | 0.096401 | 0.096401 | 0.0 | 4.91 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.04 Other | | 0.2056 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070063 -23.012553 -23.012553 -64.121159 -2.3938849 -0.73898528 -189.23061 -23.012553 0 1070100 -23.013832 -23.013832 -2.4298369 8.0575728 -6.3645337 -8.9825499 -23.013832 0 1070200 -23.013938 -23.013938 0.38149151 -0.25322443 -2.1775412 3.5752402 -23.013938 0 1070300 -23.013939 -23.013939 -0.32723012 0.20338842 -0.31218596 -0.87289284 -23.013939 0 1070400 -23.013939 -23.013939 -0.0078307867 0.0017907838 -0.045757669 0.020474526 -23.013939 0 1070500 -23.013939 -23.013939 -0.0011018624 0.0026072443 -0.013526048 0.0076132161 -23.013939 0 1070600 -23.013939 -23.013939 -0.00020628029 -0.00027681959 -0.00010403829 -0.00023798298 -23.013939 0 1070700 -23.013939 -23.013939 -3.4262316e-06 -7.4051602e-06 1.975542e-05 -2.2628955e-05 -23.013939 0 1070800 -23.013939 -23.013939 -2.1637594e-07 -4.0232461e-07 -5.9283172e-08 -1.8752002e-07 -23.013939 0 1070900 -23.013939 -23.013939 -2.7299155e-08 7.4511434e-08 -1.2925887e-07 -2.7150032e-08 -23.013939 0 1070914 -23.013939 -23.013939 -3.4978298e-08 7.0511841e-08 -3.0179058e-08 -1.4526768e-07 -23.013939 0 Loop time of 2.81903 on 1 procs for 851 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 = -23.0125533807 -23.0139387187 -23.0139387187 Force two-norm initial, final = 0.204549 2.00248e-10 Force max component initial, final = 0.195983 1.50464e-10 Final line search alpha, max atom move = 1 1.50464e-10 Iterations, force evaluations = 851 1701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2329 | 2.2329 | 2.2329 | 0.0 | 79.21 Neigh | 0.12558 | 0.12558 | 0.12558 | 0.0 | 4.45 Comm | 0.070966 | 0.070966 | 0.070966 | 0.0 | 2.52 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.04 Other | | 0.3883 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 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 : 1070914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070914 -23.02494 -23.02494 -53.097933 -10.207045 4.9461904 -154.03294 -23.02494 0 1071000 -23.025847 -23.025847 -0.78197196 -0.88000801 -1.9403835 0.47447567 -23.025847 0 1071100 -23.025853 -23.025853 0.037684215 0.070899707 -0.030993456 0.073146394 -23.025853 0 1071200 -23.025853 -23.025853 0.0010786236 0.0014584428 0.00078130747 0.00099612048 -23.025853 0 1071276 -23.025853 -23.025853 -1.855563e-06 -0.00044579937 0.00054400087 -0.00010376818 -23.025853 0 Loop time of 1.29482 on 1 procs for 362 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 = -23.0249397745 -23.0258530696 -23.0258530696 Force two-norm initial, final = 0.166983 7.71474e-07 Force max component initial, final = 0.159456 5.62948e-07 Final line search alpha, max atom move = 1 5.62948e-07 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0119 | 1.0119 | 1.0119 | 0.0 | 78.15 Neigh | 0.078626 | 0.078626 | 0.078626 | 0.0 | 6.07 Comm | 0.052217 | 0.052217 | 0.052217 | 0.0 | 4.03 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.04 Other | | 0.1515 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 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 : 1071276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071276 -23.032721 -23.032721 -32.865791 -17.925463 12.510545 -93.182453 -23.032721 0 1071300 -23.033026 -23.033026 3.2906068 -7.1082061 23.914706 -6.9346796 -23.033026 0 1071400 -23.033051 -23.033051 -0.33375464 -0.84388189 -0.35525774 0.19787573 -23.033051 0 1071500 -23.033051 -23.033051 -0.11943464 0.18701976 -0.41380253 -0.13152114 -23.033051 0 1071600 -23.033051 -23.033051 -0.012084873 -0.00051564946 -0.0012003317 -0.034538638 -23.033051 0 1071631 -23.033051 -23.033051 -1.6240574e-05 -0.00016541173 0.00011000177 6.688244e-06 -23.033051 0 Loop time of 1.16525 on 1 procs for 355 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0327207897 -23.0330508755 -23.0330508755 Force two-norm initial, final = 0.103393 1.44413e-06 Force max component initial, final = 0.0964279 3.89926e-07 Final line search alpha, max atom move = 0.5 1.94963e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98687 | 0.98687 | 0.98687 | 0.0 | 84.69 Neigh | 0.035091 | 0.035091 | 0.035091 | 0.0 | 3.01 Comm | 0.041361 | 0.041361 | 0.041361 | 0.0 | 3.55 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.04 Other | | 0.1014 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 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 : 1071631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071631 -23.034272 -23.034272 -6.9201772 -25.35391 20.815232 -16.221854 -23.034272 0 1071700 -23.034283 -23.034283 -0.029610725 -0.052521751 -0.035125697 -0.0011847265 -23.034283 0 1071800 -23.034283 -23.034283 0.0049509717 -0.0057618859 0.0025563487 0.018058452 -23.034283 0 1071900 -23.034283 -23.034283 0.0017050917 0.00097145451 0.0013417475 0.0028020731 -23.034283 0 1071986 -23.034283 -23.034283 1.6958181e-07 6.6774244e-06 -7.552754e-06 1.3840751e-06 -23.034283 0 Loop time of 1.18835 on 1 procs for 355 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0342716805 -23.0342828477 -23.0342828477 Force two-norm initial, final = 0.0381897 1.84206e-07 Force max component initial, final = 0.0262314 4.19958e-08 Final line search alpha, max atom move = 0.5 2.09979e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0034 | 1.0034 | 1.0034 | 0.0 | 84.43 Neigh | 0.0023191 | 0.0023191 | 0.0023191 | 0.0 | 0.20 Comm | 0.057906 | 0.057906 | 0.057906 | 0.0 | 4.87 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.04 Other | | 0.1242 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 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 : 1071986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071986 -23.029726 -23.029726 20.662373 -29.642825 28.493901 63.136042 -23.029726 0 1072000 -23.029841 -23.029841 -0.55488166 9.4616302 1.0130509 -12.139326 -23.029841 0 1072100 -23.029865 -23.029865 -1.7270246 -1.5359276 -3.2684399 -0.37670639 -23.029865 0 1072200 -23.029867 -23.029867 -0.020842927 0.81766356 -1.1056099 0.22541754 -23.029867 0 1072300 -23.029868 -23.029868 -0.043260777 0.16414337 -0.41107672 0.11715102 -23.029868 0 1072400 -23.029868 -23.029868 -0.080128028 -0.02149208 0.11035652 -0.32924852 -23.029868 0 1072500 -23.029868 -23.029868 -0.098585383 -0.016043521 -0.10769838 -0.17201425 -23.029868 0 1072600 -23.029868 -23.029868 -0.011388778 -0.0072714742 -0.028220369 0.0013255101 -23.029868 0 1072700 -23.029868 -23.029868 -4.8300794e-05 -0.00065883524 -0.0012050021 0.001718935 -23.029868 0 1072800 -23.029868 -23.029868 1.7814235e-05 8.8585668e-05 0.00011874854 -0.0001538915 -23.029868 0 1072900 -23.029868 -23.029868 -1.4859378e-06 -2.6636337e-06 -2.1019487e-06 3.077689e-07 -23.029868 0 1072960 -23.029868 -23.029868 -1.5366196e-07 -2.1869687e-07 -2.0564711e-07 -3.6641914e-08 -23.029868 0 Loop time of 2.12637 on 1 procs for 974 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 = -23.0297258902 -23.0298681361 -23.0298681361 Force two-norm initial, final = 0.0805113 3.15395e-10 Force max component initial, final = 0.0653185 2.26321e-10 Final line search alpha, max atom move = 1 2.26321e-10 Iterations, force evaluations = 974 1947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8003 | 1.8003 | 1.8003 | 0.0 | 84.67 Neigh | 0.026257 | 0.026257 | 0.026257 | 0.0 | 1.23 Comm | 0.066337 | 0.066337 | 0.066337 | 0.0 | 3.12 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.01 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.05 Other | | 0.232 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 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 : 1072960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072960 -23.020911 -23.020911 41.383063 -31.715067 32.900285 122.96397 -23.020911 0 1073000 -23.021389 -23.021389 -0.19424484 10.15226 -8.4222342 -2.3127605 -23.021389 0 1073100 -23.021419 -23.021419 -0.80192152 -1.4497142 2.2298547 -3.1859051 -23.021419 0 1073200 -23.021419 -23.021419 0.0072501587 0.046967351 -0.094649093 0.069432218 -23.021419 0 1073300 -23.021419 -23.021419 -0.029790047 -0.04142856 -0.039295015 -0.0086465668 -23.021419 0 1073400 -23.021419 -23.021419 0.00024496351 0.00066476555 -0.0010164618 0.0010865868 -23.021419 0 1073500 -23.021419 -23.021419 -4.3574122e-06 -5.0800655e-06 -3.8092635e-06 -4.1829075e-06 -23.021419 0 1073577 -23.021419 -23.021419 4.0705095e-07 1.472742e-06 9.0896735e-07 -1.1605565e-06 -23.021419 0 Loop time of 1.83118 on 1 procs for 617 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0209113354 -23.0214193896 -23.0214193896 Force two-norm initial, final = 0.141299 2.17522e-09 Force max component initial, final = 0.12723 1.5245e-09 Final line search alpha, max atom move = 1 1.5245e-09 Iterations, force evaluations = 617 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.53 | 1.53 | 1.53 | 0.0 | 83.55 Neigh | 0.040872 | 0.040872 | 0.040872 | 0.0 | 2.23 Comm | 0.040422 | 0.040422 | 0.040422 | 0.0 | 2.21 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.04 Other | | 0.219 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 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 : 1073577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073577 -23.010173 -23.010173 54.092872 -29.141208 33.515028 157.90479 -23.010173 0 1073600 -23.010873 -23.010873 -8.1821957 3.4454502 -6.2686451 -21.723392 -23.010873 0 1073700 -23.010962 -23.010962 0.464952 0.82585507 -0.19044807 0.75944901 -23.010962 0 1073800 -23.010964 -23.010964 -0.18326419 0.27931202 -0.21936814 -0.60973646 -23.010964 0 1073900 -23.010964 -23.010964 -0.037611236 -0.046730056 -0.019367836 -0.046735816 -23.010964 0 1074000 -23.010964 -23.010964 -0.0087209553 -0.0036599019 -0.010160187 -0.012342777 -23.010964 0 1074047 -23.010964 -23.010964 0.0014149779 0.010212195 -0.0016827026 -0.0042845583 -23.010964 0 Loop time of 1.60899 on 1 procs for 470 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 = -23.0101726988 -23.0109643777 -23.0109643777 Force two-norm initial, final = 0.176844 1.27316e-05 Force max component initial, final = 0.163424 1.05742e-05 Final line search alpha, max atom move = 1 1.05742e-05 Iterations, force evaluations = 470 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2837 | 1.2837 | 1.2837 | 0.0 | 79.78 Neigh | 0.073427 | 0.073427 | 0.073427 | 0.0 | 4.56 Comm | 0.072131 | 0.072131 | 0.072131 | 0.0 | 4.48 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.04 Other | | 0.179 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 31 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 : 1074047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074047 -22.999262 -22.999262 56.706296 -27.26355 30.966039 166.4164 -22.999262 0 1074100 -23.000099 -23.000099 -0.17184392 2.0361494 -1.68081 -0.87087113 -23.000099 0 1074200 -23.000122 -23.000122 -0.22878137 -0.48120666 -0.38322607 0.17808862 -23.000122 0 1074300 -23.000122 -23.000122 -0.058651012 -0.0072575698 -0.18553701 0.016841549 -23.000122 0 1074400 -23.000122 -23.000122 -0.026211117 -0.29828072 0.42026541 -0.20061804 -23.000122 0 1074500 -23.000122 -23.000122 0.0030590377 0.011245743 0.0036693108 -0.0057379405 -23.000122 0 1074531 -23.000122 -23.000122 0.0025505942 0.0046459858 0.0024028097 0.00060298711 -23.000122 0 Loop time of 1.61301 on 1 procs for 484 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 = -22.9992624122 -23.0001220679 -23.0001220679 Force two-norm initial, final = 0.184886 6.26072e-06 Force max component initial, final = 0.172289 4.81221e-06 Final line search alpha, max atom move = 1 4.81221e-06 Iterations, force evaluations = 484 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3555 | 1.3555 | 1.3555 | 0.0 | 84.04 Neigh | 0.033482 | 0.033482 | 0.033482 | 0.0 | 2.08 Comm | 0.053151 | 0.053151 | 0.053151 | 0.0 | 3.30 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.04 Other | | 0.1701 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 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 : 1074531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074531 -22.989247 -22.989247 53.548847 -24.565798 26.965114 158.24723 -22.989247 0 1074600 -22.989999 -22.989999 -1.1773828 0.18340164 -1.3734693 -2.3420807 -22.989999 0 1074700 -22.990009 -22.990009 -0.099252929 -0.42870186 0.14875481 -0.017811738 -22.990009 0 1074800 -22.990009 -22.990009 0.13529746 0.4181119 -0.1488176 0.13659808 -22.990009 0 1074900 -22.990009 -22.990009 0.0048670765 -0.012930147 -0.0071729507 0.034704328 -22.990009 0 1075000 -22.990009 -22.990009 1.1283804e-05 -3.9643757e-05 -0.00012775448 0.00020124965 -22.990009 0 1075100 -22.990009 -22.990009 0.00034293661 0.00014952555 0.00038645275 0.00049283152 -22.990009 0 1075200 -22.990009 -22.990009 1.1883443e-07 4.4632424e-06 -2.4288219e-06 -1.6779172e-06 -22.990009 0 1075300 -22.990009 -22.990009 -7.8707418e-07 3.2735175e-06 -3.9668094e-06 -1.6679307e-06 -22.990009 0 1075400 -22.990009 -22.990009 -2.2809638e-07 -2.1919132e-07 -2.3933697e-07 -2.2576084e-07 -22.990009 0 1075469 -22.990009 -22.990009 3.2020525e-07 3.5414122e-07 2.8152954e-07 3.2494499e-07 -22.990009 0 Loop time of 2.92844 on 1 procs for 938 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 = -22.9892474171 -22.9900087652 -22.9900087652 Force two-norm initial, final = 0.175012 5.8281e-10 Force max component initial, final = 0.163888 3.66924e-10 Final line search alpha, max atom move = 1 3.66924e-10 Iterations, force evaluations = 938 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4648 | 2.4648 | 2.4648 | 0.0 | 84.17 Neigh | 0.073472 | 0.073472 | 0.073472 | 0.0 | 2.51 Comm | 0.10474 | 0.10474 | 0.10474 | 0.0 | 3.58 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.0011234 | 0.0011234 | 0.0011234 | 0.0 | 0.04 Other | | 0.2841 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 29 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075469 -22.980654 -22.980654 46.263824 -20.308546 22.460231 136.63979 -22.980654 0 1075500 -22.981185 -22.981185 -2.2819312 -5.7477431 -1.7723533 0.67430278 -22.981185 0 1075600 -22.98123 -22.98123 -0.25744979 -0.085592912 -0.57042664 -0.11632981 -22.98123 0 1075700 -22.98123 -22.98123 -0.0070434258 -0.013665695 -0.0018347138 -0.0056298683 -22.98123 0 1075800 -22.98123 -22.98123 0.015097306 -0.0075465673 0.027393846 0.02544464 -22.98123 0 1075900 -22.98123 -22.98123 0.0020748881 0.0012163534 0.0017481976 0.0032601132 -22.98123 0 1076000 -22.98123 -22.98123 2.7701453e-06 3.607633e-05 1.9148228e-05 -4.6914122e-05 -22.98123 0 1076100 -22.98123 -22.98123 -2.0501086e-06 -1.6538104e-06 -2.7351065e-06 -1.7614089e-06 -22.98123 0 1076200 -22.98123 -22.98123 -7.2745521e-08 -7.2305286e-08 -1.2353233e-07 -2.2398949e-08 -22.98123 0 1076222 -22.98123 -22.98123 4.0154209e-10 -4.7199514e-08 6.1059835e-09 4.2298156e-08 -22.98123 0 Loop time of 1.75752 on 1 procs for 753 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 = -22.9806537733 -22.9812299337 -22.9812299337 Force two-norm initial, final = 0.150911 8.08504e-11 Force max component initial, final = 0.141558 4.89163e-11 Final line search alpha, max atom move = 1 4.89163e-11 Iterations, force evaluations = 753 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4616 | 1.4616 | 1.4616 | 0.0 | 83.16 Neigh | 0.096788 | 0.096788 | 0.096788 | 0.0 | 5.51 Comm | 0.056845 | 0.056845 | 0.056845 | 0.0 | 3.23 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.05 Other | | 0.1411 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 31 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 : 1076222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076222 -22.97374 -22.97374 37.631223 -15.820989 17.568175 111.14648 -22.97374 0 1076300 -22.97411 -22.97411 1.2865015 -4.3442494 3.6498979 4.5538559 -22.97411 0 1076400 -22.974122 -22.974122 0.031721882 -0.086872075 0.076353545 0.10568417 -22.974122 0 1076500 -22.974122 -22.974122 0.076486201 0.027677933 0.049599082 0.15218159 -22.974122 0 1076600 -22.974122 -22.974122 -0.015121904 0.01464553 -0.013983697 -0.046027544 -22.974122 0 1076700 -22.974122 -22.974122 -0.00041473889 0.00022127411 -0.0025786429 0.0011131521 -22.974122 0 1076800 -22.974122 -22.974122 -3.3697804e-06 9.2677113e-06 -1.8426119e-06 -1.7534441e-05 -22.974122 0 1076900 -22.974122 -22.974122 -1.7854469e-08 -1.1234099e-07 -6.9094609e-09 6.568704e-08 -22.974122 0 1076944 -22.974122 -22.974122 1.1729965e-07 3.4989364e-07 -5.6651916e-08 5.8657215e-08 -22.974122 0 Loop time of 1.19972 on 1 procs for 722 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 = -22.9737398173 -22.9741220636 -22.9741220636 Force two-norm initial, final = 0.122491 3.75055e-10 Force max component initial, final = 0.115182 3.62703e-10 Final line search alpha, max atom move = 1 3.62703e-10 Iterations, force evaluations = 722 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0123 | 1.0123 | 1.0123 | 0.0 | 84.38 Neigh | 0.02642 | 0.02642 | 0.02642 | 0.0 | 2.20 Comm | 0.049779 | 0.049779 | 0.049779 | 0.0 | 4.15 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.06 Other | | 0.1103 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 25 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076944 -22.968613 -22.968613 28.166953 -11.709577 13.013509 83.196928 -22.968613 0 1077000 -22.968821 -22.968821 1.4493875 1.0568795 0.91249185 2.3787913 -22.968821 0 1077100 -22.968827 -22.968827 -0.0092985623 -0.076676633 -0.057593716 0.10637466 -22.968827 0 1077200 -22.968827 -22.968827 -0.033296422 -0.03905218 -0.039201995 -0.021635091 -22.968827 0 1077300 -22.968827 -22.968827 0.00018978803 0.0015785759 0.036911019 -0.037920231 -22.968827 0 1077400 -22.968827 -22.968827 0.0047957979 0.0083844347 -0.0018751462 0.0078781053 -22.968827 0 1077500 -22.968827 -22.968827 -5.941718e-05 -0.00016602509 -7.1806837e-05 5.9580389e-05 -22.968827 0 1077600 -22.968827 -22.968827 -9.4124803e-06 -5.3144508e-06 -8.945562e-06 -1.3977428e-05 -22.968827 0 1077650 -22.968827 -22.968827 -3.3869594e-09 -1.3575137e-08 1.8588771e-08 -1.5174512e-08 -22.968827 0 Loop time of 1.17585 on 1 procs for 706 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9686133828 -22.9688274558 -22.9688274558 Force two-norm initial, final = 0.0915814 1.91699e-09 Force max component initial, final = 0.0862388 3.16517e-10 Final line search alpha, max atom move = 0.5 1.58259e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99643 | 0.99643 | 0.99643 | 0.0 | 84.74 Neigh | 0.03334 | 0.03334 | 0.03334 | 0.0 | 2.84 Comm | 0.037588 | 0.037588 | 0.037588 | 0.0 | 3.20 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.06 Other | | 0.1076 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077650 -22.965332 -22.965332 16.600213 -8.8974799 7.5318985 51.166221 -22.965332 0 1077700 -22.965418 -22.965418 0.18730183 1.556775 -1.3822405 0.38737104 -22.965418 0 1077800 -22.96542 -22.96542 -0.36114395 -0.00097167621 -0.3863712 -0.69608896 -22.96542 0 1077900 -22.96542 -22.96542 -0.32089505 -0.010460528 -0.23370086 -0.71852377 -22.96542 0 1078000 -22.96542 -22.96542 -0.062853367 0.031311108 -0.015321119 -0.20455009 -22.96542 0 1078100 -22.96542 -22.96542 -0.0037612822 0.0012792612 -0.013523987 0.00096087912 -22.96542 0 1078200 -22.96542 -22.96542 -7.2013253e-05 -0.00016989685 -9.3967959e-05 4.7825049e-05 -22.96542 0 1078300 -22.96542 -22.96542 -4.8665643e-06 -4.9669531e-06 -3.4893729e-06 -6.1433668e-06 -22.96542 0 1078400 -22.96542 -22.96542 -6.5313193e-08 -1.3170313e-07 -3.0320648e-08 -3.3915803e-08 -22.96542 0 1078500 -22.96542 -22.96542 -1.3841349e-08 -6.2833666e-08 1.5044027e-08 6.2655909e-09 -22.96542 0 1078535 -22.96542 -22.96542 2.9108409e-08 -6.7465713e-09 3.9602131e-08 5.4469669e-08 -22.96542 0 Loop time of 2.47484 on 1 procs for 885 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 = -22.9653324391 -22.9654197669 -22.9654197669 Force two-norm initial, final = 0.0566615 7.17421e-11 Force max component initial, final = 0.0530471 5.64715e-11 Final line search alpha, max atom move = 1 5.64715e-11 Iterations, force evaluations = 885 1769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1113 | 2.1113 | 2.1113 | 0.0 | 85.31 Neigh | 0.0088282 | 0.0088282 | 0.0088282 | 0.0 | 0.36 Comm | 0.12803 | 0.12803 | 0.12803 | 0.0 | 5.17 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.04 Other | | 0.2254 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59670 ave 59670 max 59670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59670 Ave neighs/atom = 514.397 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 : 1078535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078535 -22.963904 -22.963904 7.2265158 -3.2581371 3.2567212 21.680963 -22.963904 0 1078600 -22.963921 -22.963921 0.24775896 0.3676682 0.17636569 0.199243 -22.963921 0 1078700 -22.963921 -22.963921 -0.0018673347 0.0018433182 -0.0053445753 -0.0021007468 -22.963921 0 1078800 -22.963921 -22.963921 -0.00010987496 -0.0001215533 -0.00012256806 -8.5503528e-05 -22.963921 0 1078890 -22.963921 -22.963921 -9.5671223e-10 2.2366891e-08 -1.0777674e-07 8.2539713e-08 -22.963921 0 Loop time of 0.680031 on 1 procs for 355 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9639044478 -22.9639213658 -22.9639213658 Force two-norm initial, final = 0.0240168 1.09684e-09 Force max component initial, final = 0.0224806 2.00976e-10 Final line search alpha, max atom move = 0.5 1.00488e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56167 | 0.56167 | 0.56167 | 0.0 | 82.60 Neigh | 0.018347 | 0.018347 | 0.018347 | 0.0 | 2.70 Comm | 0.03139 | 0.03139 | 0.03139 | 0.0 | 4.62 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.01 Modify | 0.01263 | 0.01263 | 0.01263 | 0.0 | 1.86 Other | | 0.05592 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59632 ave 59632 max 59632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59632 Ave neighs/atom = 514.069 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 : 1078890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078890 -22.964317 -22.964317 -2.4786429 0.21203665 -1.0619459 -6.5860196 -22.964317 0 1078900 -22.964318 -22.964318 -0.20494201 -0.3928225 -0.10008528 -0.12191826 -22.964318 0 1079000 -22.964318 -22.964318 0.0043017075 0.0039555401 0.012426603 -0.0034770203 -22.964318 0 1079100 -22.964318 -22.964318 -0.0025952945 -0.0064717827 0.010814921 -0.012129022 -22.964318 0 1079200 -22.964318 -22.964318 -0.00012241235 -0.00014349066 -6.5490037e-05 -0.00015825635 -22.964318 0 1079247 -22.964318 -22.964318 -3.4666601e-07 -1.3423526e-05 -1.2557975e-05 2.4941503e-05 -22.964318 0 Loop time of 0.789522 on 1 procs for 357 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 = -22.9643169413 -22.9643181341 -22.9643181341 Force two-norm initial, final = 0.00713613 4.5114e-08 Force max component initial, final = 0.00682929 2.58628e-08 Final line search alpha, max atom move = 1 2.58628e-08 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65851 | 0.65851 | 0.65851 | 0.0 | 83.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035777 | 0.035777 | 0.035777 | 0.0 | 4.53 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.05 Other | | 0.09474 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079247 -22.966583 -22.966583 -10.151604 6.4174953 -4.7936336 -32.078674 -22.966583 0 1079300 -22.96662 -22.96662 0.20234933 0.53714279 0.066668083 0.0032371172 -22.96662 0 1079400 -22.966621 -22.966621 0.053559974 0.032322576 0.10410653 0.024250813 -22.966621 0 1079500 -22.966621 -22.966621 -0.013465435 -0.013066627 -0.013214603 -0.014115074 -22.966621 0 1079600 -22.966621 -22.966621 -0.00022073658 0.0033949912 -0.0057727189 0.0017155179 -22.966621 0 1079669 -22.966621 -22.966621 -0.0021442872 -0.0045111383 -0.0022147006 0.0002929773 -22.966621 0 Loop time of 0.960585 on 1 procs for 422 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 = -22.9665834283 -22.9666205943 -22.9666205943 Force two-norm initial, final = 0.0357456 5.25661e-06 Force max component initial, final = 0.033263 4.67727e-06 Final line search alpha, max atom move = 1 4.67727e-06 Iterations, force evaluations = 422 843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8241 | 0.8241 | 0.8241 | 0.0 | 85.79 Neigh | 0.0098724 | 0.0098724 | 0.0098724 | 0.0 | 1.03 Comm | 0.047549 | 0.047549 | 0.047549 | 0.0 | 4.95 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.04 Other | | 0.07853 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 1079669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079669 -22.97069 -22.97069 -20.335695 9.3763049 -9.1290544 -61.254336 -22.97069 0 1079700 -22.970807 -22.970807 -0.96505121 4.9785791 -4.8646934 -3.0090394 -22.970807 0 1079800 -22.970817 -22.970817 0.042705427 0.10142191 -0.045727335 0.072421708 -22.970817 0 1079900 -22.970817 -22.970817 0.056465652 0.13442568 -0.0016175874 0.036588861 -22.970817 0 1080000 -22.970817 -22.970817 0.00071734316 0.0035695334 -0.0025390431 0.0011215392 -22.970817 0 1080100 -22.970817 -22.970817 -1.5616833e-05 -1.5651058e-05 -2.0586056e-05 -1.0613386e-05 -22.970817 0 1080200 -22.970817 -22.970817 -3.4649293e-07 -1.611697e-07 -3.5577526e-07 -5.2253382e-07 -22.970817 0 1080256 -22.970817 -22.970817 -1.618302e-08 1.7163809e-09 -7.2724968e-09 -4.2992943e-08 -22.970817 0 Loop time of 1.59179 on 1 procs for 587 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 = -22.9706897552 -22.9708167161 -22.9708167161 Force two-norm initial, final = 0.0674801 4.61909e-11 Force max component initial, final = 0.0635111 4.45773e-11 Final line search alpha, max atom move = 1 4.45773e-11 Iterations, force evaluations = 587 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4114 | 1.4114 | 1.4114 | 0.0 | 88.67 Neigh | 0.016959 | 0.016959 | 0.016959 | 0.0 | 1.07 Comm | 0.031808 | 0.031808 | 0.031808 | 0.0 | 2.00 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.04 Other | | 0.1308 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 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 : 1080256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080256 -22.976612 -22.976612 -28.942561 12.207696 -12.773739 -86.261638 -22.976612 0 1080300 -22.97686 -22.97686 4.2865088 3.8178319 11.372911 -2.3312165 -22.97686 0 1080400 -22.976871 -22.976871 0.13547558 -0.40825988 0.7168556 0.097831036 -22.976871 0 1080500 -22.976871 -22.976871 0.054538637 0.034569267 0.07203564 0.057011004 -22.976871 0 1080600 -22.976871 -22.976871 0.0004516343 -0.00012116535 0.0011935357 0.00028253258 -22.976871 0 1080614 -22.976871 -22.976871 2.9636142e-05 0.00050182123 -0.00046391696 5.1004151e-05 -22.976871 0 Loop time of 1.13432 on 1 procs for 358 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9766118713 -22.9768713449 -22.9768713449 Force two-norm initial, final = 0.0949343 1.1355e-06 Force max component initial, final = 0.0894264 5.20104e-07 Final line search alpha, max atom move = 0.5 2.60052e-07 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96698 | 0.96698 | 0.96698 | 0.0 | 85.25 Neigh | 0.024293 | 0.024293 | 0.024293 | 0.0 | 2.14 Comm | 0.037211 | 0.037211 | 0.037211 | 0.0 | 3.28 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.03 Other | | 0.1053 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 1080614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080614 -22.984273 -22.984273 -36.784567 15.930704 -16.665989 -109.61842 -22.984273 0 1080700 -22.984695 -22.984695 0.37891264 0.78485119 0.47909388 -0.12720714 -22.984695 0 1080800 -22.984698 -22.984698 0.20922394 0.25593038 0.15393076 0.21781068 -22.984698 0 1080900 -22.984698 -22.984698 0.15154982 0.11286713 0.18426923 0.15751311 -22.984698 0 1081000 -22.984698 -22.984698 -0.045378318 -0.044548634 -0.047263255 -0.044323066 -22.984698 0 1081100 -22.984698 -22.984698 -0.015113498 -0.012285167 -0.011996023 -0.021059304 -22.984698 0 1081200 -22.984698 -22.984698 -0.0059651787 -0.0037925221 -0.0036926543 -0.01041036 -22.984698 0 1081300 -22.984698 -22.984698 -0.0051957325 -0.002561697 -0.0033383591 -0.0096871414 -22.984698 0 1081338 -22.984698 -22.984698 -3.035035e-06 0.00025584744 0.00026451496 -0.00052946751 -22.984698 0 Loop time of 2.08645 on 1 procs for 724 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9842730785 -22.9846984617 -22.9846984617 Force two-norm initial, final = 0.120752 1.20355e-06 Force max component initial, final = 0.113616 5.48789e-07 Final line search alpha, max atom move = 0.5 2.74394e-07 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.729 | 1.729 | 1.729 | 0.0 | 82.87 Neigh | 0.040899 | 0.040899 | 0.040899 | 0.0 | 1.96 Comm | 0.14799 | 0.14799 | 0.14799 | 0.0 | 7.09 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.04 Other | | 0.1676 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 29 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 : 1081338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081338 -22.993488 -22.993488 -43.533487 19.407156 -21.141183 -128.86643 -22.993488 0 1081400 -22.994076 -22.994076 1.3444525 1.3339646 1.4414886 1.2579043 -22.994076 0 1081500 -22.994087 -22.994087 -0.20941744 -0.61694262 0.18267876 -0.19398846 -22.994087 0 1081600 -22.994088 -22.994088 -0.20230713 -0.47409074 0.41392338 -0.54675402 -22.994088 0 1081700 -22.994088 -22.994088 0.21871414 0.054611687 0.32057577 0.28095496 -22.994088 0 1081800 -22.994088 -22.994088 -0.011457848 -0.02094562 -0.0009716011 -0.012456322 -22.994088 0 1081900 -22.994088 -22.994088 -1.5520041e-05 -1.6585249e-05 1.8502091e-06 -3.1825083e-05 -22.994088 0 1082000 -22.994088 -22.994088 -9.161767e-08 -2.7088194e-08 -1.5104659e-07 -9.6718223e-08 -22.994088 0 1082100 -22.994088 -22.994088 4.8168061e-09 2.3799082e-08 -8.1408659e-09 -1.2077974e-09 -22.994088 0 1082106 -22.994088 -22.994088 8.6421809e-10 1.347736e-09 9.3234923e-10 3.1256908e-10 -22.994088 0 Loop time of 1.73467 on 1 procs for 768 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 = -22.9934881854 -22.994088036 -22.994088036 Force two-norm initial, final = 0.142319 3.91833e-12 Force max component initial, final = 0.13353 1.39596e-12 Final line search alpha, max atom move = 1 1.39596e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4813 | 1.4813 | 1.4813 | 0.0 | 85.39 Neigh | 0.028886 | 0.028886 | 0.028886 | 0.0 | 1.67 Comm | 0.065138 | 0.065138 | 0.065138 | 0.0 | 3.76 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.05 Other | | 0.1584 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 1082106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082106 -23.003871 -23.003871 -49.045148 21.753629 -24.903333 -143.98574 -23.003871 0 1082200 -23.004614 -23.004614 0.51524965 -3.0205798 2.9299492 1.6363795 -23.004614 0 1082300 -23.004616 -23.004616 0.20054323 0.027004107 0.29516798 0.27945759 -23.004616 0 1082400 -23.004616 -23.004616 0.25717679 0.13181486 0.26155496 0.37816055 -23.004616 0 1082500 -23.004616 -23.004616 0.0051043381 0.014627329 0.0044679679 -0.0037822828 -23.004616 0 1082600 -23.004616 -23.004616 0.0039208055 0.0029213339 0.0028538194 0.0059872631 -23.004616 0 1082700 -23.004616 -23.004616 1.3972452e-05 2.8727227e-05 -4.2815597e-06 1.7471689e-05 -23.004616 0 1082785 -23.004616 -23.004616 -1.8936992e-07 4.4206632e-07 -7.548678e-07 -2.5530829e-07 -23.004616 0 Loop time of 1.60222 on 1 procs for 679 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0038706878 -23.0046164637 -23.0046164637 Force two-norm initial, final = 0.159099 2.62102e-09 Force max component initial, final = 0.14915 7.81718e-10 Final line search alpha, max atom move = 0.5 3.90859e-10 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2993 | 1.2993 | 1.2993 | 0.0 | 81.09 Neigh | 0.065037 | 0.065037 | 0.065037 | 0.0 | 4.06 Comm | 0.084928 | 0.084928 | 0.084928 | 0.0 | 5.30 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.04 Other | | 0.1521 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 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 : 1082785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082785 -23.014715 -23.014715 -48.910758 24.791256 -27.684224 -143.83931 -23.014715 0 1082800 -23.015374 -23.015374 -14.522384 -42.133939 14.072219 -15.505432 -23.015374 0 1082900 -23.01549 -23.01549 -0.44780264 -0.75136702 -0.16120832 -0.43083257 -23.01549 0 1083000 -23.015491 -23.015491 0.026370746 0.28406342 -0.036033144 -0.16891803 -23.015491 0 1083100 -23.015491 -23.015491 -0.0013897109 -0.0024959985 -0.0018945824 0.00022144835 -23.015491 0 1083200 -23.015491 -23.015491 0.0061363498 0.0062624048 0.0029427363 0.0092039082 -23.015491 0 1083300 -23.015491 -23.015491 0.00094100198 0.002221254 0.0011726191 -0.0005708672 -23.015491 0 1083400 -23.015491 -23.015491 -0.00052099514 0.00046366954 -0.00037450613 -0.0016521488 -23.015491 0 1083491 -23.015491 -23.015491 -1.6701226e-06 1.2801828e-05 -1.2813879e-05 -4.9983171e-06 -23.015491 0 Loop time of 1.74799 on 1 procs for 706 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0147151249 -23.0154914665 -23.0154914665 Force two-norm initial, final = 0.160173 2.89407e-07 Force max component initial, final = 0.148946 6.60248e-08 Final line search alpha, max atom move = 0.5 3.30124e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4604 | 1.4604 | 1.4604 | 0.0 | 83.55 Neigh | 0.020068 | 0.020068 | 0.020068 | 0.0 | 1.15 Comm | 0.088517 | 0.088517 | 0.088517 | 0.0 | 5.06 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.04 Other | | 0.1781 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083491 -23.024739 -23.024739 -44.23958 26.60092 -29.268242 -130.05142 -23.024739 0 1083500 -23.025209 -23.025209 -46.903958 9.1564659 -67.298622 -82.569718 -23.025209 0 1083600 -23.025377 -23.025377 -2.0768148 -5.7667483 0.40116454 -0.86486051 -23.025377 0 1083700 -23.025387 -23.025387 -0.077334242 -1.2838319 0.15048974 0.90133939 -23.025387 0 1083800 -23.025387 -23.025387 0.0016687722 0.0021015172 -0.00056687036 0.0034716697 -23.025387 0 1083846 -23.025387 -23.025387 -8.5045244e-06 -4.559617e-05 -0.00010271783 0.00012280043 -23.025387 0 Loop time of 0.5507 on 1 procs for 355 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0247385286 -23.025387336 -23.025387336 Force two-norm initial, final = 0.14649 1.35754e-06 Force max component initial, final = 0.134623 3.11853e-07 Final line search alpha, max atom move = 0.5 1.55926e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44795 | 0.44795 | 0.44795 | 0.0 | 81.34 Neigh | 0.025944 | 0.025944 | 0.025944 | 0.0 | 4.71 Comm | 0.02061 | 0.02061 | 0.02061 | 0.0 | 3.74 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.07 Other | | 0.05571 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 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 : 1083846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083846 -23.032132 -23.032132 -31.957165 27.013263 -28.774978 -94.109779 -23.032132 0 1083900 -23.032459 -23.032459 0.42878564 -0.1788602 -2.2582094 3.7234265 -23.032459 0 1084000 -23.032468 -23.032468 -0.50244484 -1.0697351 -0.12938699 -0.30821246 -23.032468 0 1084100 -23.032469 -23.032469 -0.45203118 0.13861397 -0.78721601 -0.70749148 -23.032469 0 1084200 -23.032469 -23.032469 -0.036133186 -0.073090708 -0.048969746 0.013660896 -23.032469 0 1084300 -23.032469 -23.032469 -0.038166583 -0.055575196 -0.021052143 -0.037872411 -23.032469 0 1084400 -23.032469 -23.032469 0.00095837652 0.0065316187 0.00065177142 -0.0043082606 -23.032469 0 1084500 -23.032469 -23.032469 0.0010235318 0.00081485336 0.0011425104 0.0011132315 -23.032469 0 1084600 -23.032469 -23.032469 0.0027256123 0.0010805641 0.0044547023 0.0026415705 -23.032469 0 1084700 -23.032469 -23.032469 9.0335925e-05 0.00011452373 0.00011573417 4.0749872e-05 -23.032469 0 1084800 -23.032469 -23.032469 9.2585917e-06 7.8018341e-06 1.0799221e-05 9.1747201e-06 -23.032469 0 1084900 -23.032469 -23.032469 -4.9582042e-08 -3.6976302e-07 3.4076833e-07 -1.1975144e-07 -23.032469 0 1085000 -23.032469 -23.032469 3.8824033e-08 -1.0465397e-08 2.0647343e-08 1.0629015e-07 -23.032469 0 1085100 -23.032469 -23.032469 -2.7814318e-10 -1.6972914e-09 5.6272402e-09 -4.7643783e-09 -23.032469 0 1085110 -23.032469 -23.032469 2.89751e-10 1.1202078e-09 -4.3400428e-10 1.8304951e-10 -23.032469 0 Loop time of 2.75776 on 1 procs for 1264 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 = -23.0321323238 -23.0324693839 -23.0324693839 Force two-norm initial, final = 0.109716 1.49112e-12 Force max component initial, final = 0.0973884 1.15879e-12 Final line search alpha, max atom move = 1 1.15879e-12 Iterations, force evaluations = 1264 2525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1988 | 2.1988 | 2.1988 | 0.0 | 79.73 Neigh | 0.022975 | 0.022975 | 0.022975 | 0.0 | 0.83 Comm | 0.13436 | 0.13436 | 0.13436 | 0.0 | 4.87 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.01 Modify | 0.001415 | 0.001415 | 0.001415 | 0.0 | 0.05 Other | | 0.3999 | | | 14.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085110 -23.034717 -23.034717 -10.182104 26.567966 -24.968668 -32.14561 -23.034717 0 1085200 -23.034758 -23.034758 0.004798653 0.024282123 0.12113948 -0.13102565 -23.034758 0 1085300 -23.034758 -23.034758 -0.076204066 -0.020989339 -0.077368622 -0.13025424 -23.034758 0 1085400 -23.034758 -23.034758 -0.10030869 -0.12492635 -0.11111515 -0.064884569 -23.034758 0 1085500 -23.034758 -23.034758 -0.00084943669 -0.0012770041 -0.00077506303 -0.00049624293 -23.034758 0 1085600 -23.034758 -23.034758 -7.3597137e-07 1.3452859e-05 -1.0034842e-05 -5.6259311e-06 -23.034758 0 1085700 -23.034758 -23.034758 6.7732543e-10 3.051874e-09 -7.0867008e-10 -3.1122761e-10 -23.034758 0 1085744 -23.034758 -23.034758 -1.0477603e-09 -1.3003385e-09 -1.1195165e-09 -7.2342584e-10 -23.034758 0 Loop time of 1.45628 on 1 procs for 634 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 = -23.0347167291 -23.0347582828 -23.0347582828 Force two-norm initial, final = 0.0513229 2.72586e-12 Force max component initial, final = 0.0332586 1.34509e-12 Final line search alpha, max atom move = 1 1.34509e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2601 | 1.2601 | 1.2601 | 0.0 | 86.53 Neigh | 0.01397 | 0.01397 | 0.01397 | 0.0 | 0.96 Comm | 0.053993 | 0.053993 | 0.053993 | 0.0 | 3.71 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.05 Other | | 0.1273 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 1085744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085744 -23.030973 -23.030973 18.546528 23.783684 -18.721435 50.577334 -23.030973 0 1085800 -23.03106 -23.03106 0.0030552569 0.074303201 1.3931879 -1.4583253 -23.03106 0 1085900 -23.031062 -23.031062 -0.13749515 -0.060054981 -0.017476032 -0.33495442 -23.031062 0 1086000 -23.031062 -23.031062 -0.018223427 0.019319841 -0.056483693 -0.017506427 -23.031062 0 1086100 -23.031062 -23.031062 0.0019738042 0.0020572518 0.0019278886 0.0019362721 -23.031062 0 1086200 -23.031062 -23.031062 0.00010918633 0.0001021542 0.00019624733 2.9157446e-05 -23.031062 0 1086300 -23.031062 -23.031062 9.2022978e-07 4.8448541e-06 -5.6487165e-06 3.5645518e-06 -23.031062 0 1086321 -23.031062 -23.031062 -1.5368941e-05 -2.6013881e-05 -4.5287993e-06 -1.5564142e-05 -23.031062 0 Loop time of 1.06486 on 1 procs for 577 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 = -23.030972837 -23.031061588 -23.031061588 Force two-norm initial, final = 0.0630288 3.22271e-08 Force max component initial, final = 0.0523252 2.69143e-08 Final line search alpha, max atom move = 1 2.69143e-08 Iterations, force evaluations = 577 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86749 | 0.86749 | 0.86749 | 0.0 | 81.46 Neigh | 0.043564 | 0.043564 | 0.043564 | 0.0 | 4.09 Comm | 0.033481 | 0.033481 | 0.033481 | 0.0 | 3.14 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.06 Other | | 0.1195 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 1086321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086321 -23.021132 -23.021132 47.048096 16.904683 -10.707792 134.9474 -23.021132 0 1086400 -23.021726 -23.021726 -7.8105436 -10.733986 -8.4708418 -4.2268033 -23.021726 0 1086500 -23.021731 -23.021731 -0.035814255 -0.2342185 -0.22481329 0.35158903 -23.021731 0 1086600 -23.021731 -23.021731 0.016098133 0.012123562 0.028016355 0.0081544806 -23.021731 0 1086671 -23.021731 -23.021731 0.0026621551 0.0030947876 0.0022397995 0.0026518782 -23.021731 0 Loop time of 0.993335 on 1 procs for 350 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 = -23.0211322146 -23.0217313119 -23.0217313119 Force two-norm initial, final = 0.147516 5.77266e-06 Force max component initial, final = 0.139626 3.20309e-06 Final line search alpha, max atom move = 1 3.20309e-06 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82419 | 0.82419 | 0.82419 | 0.0 | 82.97 Neigh | 0.025578 | 0.025578 | 0.025578 | 0.0 | 2.57 Comm | 0.037829 | 0.037829 | 0.037829 | 0.0 | 3.81 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.04 Other | | 0.1052 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086671 -23.007174 -23.007174 69.747701 9.4526924 -2.1843185 201.97473 -23.007174 0 1086700 -23.008374 -23.008374 -7.045813 -5.3314696 -8.3506086 -7.455361 -23.008374 0 1086800 -23.008451 -23.008451 0.11475422 -0.60440994 -0.58437453 1.5330471 -23.008451 0 1086900 -23.008452 -23.008452 0.020291241 0.03439751 0.047616329 -0.021140115 -23.008452 0 1087000 -23.008452 -23.008452 0.0054500242 -0.0095776925 -0.0053783791 0.031306144 -23.008452 0 1087100 -23.008452 -23.008452 0.0010615998 0.01034253 -0.0066702018 -0.00048752857 -23.008452 0 1087199 -23.008452 -23.008452 -0.00017001049 -3.0620879e-05 -1.3190131e-05 -0.00046622047 -23.008452 0 Loop time of 1.28925 on 1 procs for 528 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 = -23.0071742313 -23.0084517921 -23.0084517921 Force two-norm initial, final = 0.21873 6.15359e-07 Force max component initial, final = 0.209035 4.82479e-07 Final line search alpha, max atom move = 1 4.82479e-07 Iterations, force evaluations = 528 1055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98317 | 0.98317 | 0.98317 | 0.0 | 76.26 Neigh | 0.11796 | 0.11796 | 0.11796 | 0.0 | 9.15 Comm | 0.045346 | 0.045346 | 0.045346 | 0.0 | 3.52 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.05 Other | | 0.142 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 1087199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087199 -22.991599 -22.991599 80.253375 -0.93811176 3.0977143 238.60052 -22.991599 0 1087200 -22.99169 -22.99169 -52.464907 -61.948604 -58.606614 -36.839502 -22.99169 0 1087300 -22.99331 -22.99331 0.18544248 -5.6844138 8.5416788 -2.3009375 -22.99331 0 1087400 -22.993314 -22.993314 0.06867623 0.19190241 -0.17610874 0.19023502 -22.993314 0 1087500 -22.993314 -22.993314 0.018321003 0.068570563 0.069505476 -0.08311303 -22.993314 0 1087600 -22.993314 -22.993314 0.040958645 0.038327127 0.045451634 0.039097172 -22.993314 0 1087656 -22.993314 -22.993314 -6.3183604e-05 -8.4794003e-05 -0.00019670947 9.1952656e-05 -22.993314 0 Loop time of 0.7603 on 1 procs for 457 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9915988125 -22.993314202 -22.993314202 Force two-norm initial, final = 0.258062 6.60677e-07 Force max component initial, final = 0.247043 2.03759e-07 Final line search alpha, max atom move = 0.5 1.01879e-07 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59805 | 0.59805 | 0.59805 | 0.0 | 78.66 Neigh | 0.039922 | 0.039922 | 0.039922 | 0.0 | 5.25 Comm | 0.028193 | 0.028193 | 0.028193 | 0.0 | 3.71 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.06 Other | | 0.09351 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 1087656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087656 -22.976193 -22.976193 83.319887 -6.0500833 6.1529239 249.85682 -22.976193 0 1087700 -22.977925 -22.977925 3.9927862 2.9055549 3.9763214 5.0964823 -22.977925 0 1087800 -22.978011 -22.978011 -3.7591377 -5.6144049 -0.49344011 -5.1695682 -22.978011 0 1087900 -22.978013 -22.978013 -0.018322542 0.10324819 0.017296276 -0.1755121 -22.978013 0 1088000 -22.978013 -22.978013 -0.0001903371 -0.0055482583 0.018807092 -0.013829845 -22.978013 0 1088100 -22.978013 -22.978013 0.013105604 0.011785502 0.019396601 0.0081347083 -22.978013 0 1088200 -22.978013 -22.978013 -0.0010586099 -0.0016641934 -0.00077769884 -0.00073393758 -22.978013 0 1088300 -22.978013 -22.978013 0.00023456895 0.00023249526 0.00024783456 0.00022337702 -22.978013 0 1088379 -22.978013 -22.978013 -1.659818e-05 -7.9239724e-06 -2.571606e-05 -1.6154508e-05 -22.978013 0 Loop time of 1.96904 on 1 procs for 723 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9761925254 -22.9780129657 -22.9780129657 Force two-norm initial, final = 0.270103 3.2665e-08 Force max component initial, final = 0.258824 2.66512e-08 Final line search alpha, max atom move = 1 2.66512e-08 Iterations, force evaluations = 723 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6577 | 1.6577 | 1.6577 | 0.0 | 84.19 Neigh | 0.073451 | 0.073451 | 0.073451 | 0.0 | 3.73 Comm | 0.075647 | 0.075647 | 0.075647 | 0.0 | 3.84 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.04 Other | | 0.1612 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 37 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 : 1088379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088379 -22.961953 -22.961953 79.051814 -10.637261 7.3706327 240.42207 -22.961953 0 1088400 -22.963442 -22.963442 -40.024439 -5.119914 -81.461519 -33.491885 -22.963442 0 1088500 -22.963615 -22.963615 -0.015332531 0.052633322 0.63471899 -0.73334991 -22.963615 0 1088600 -22.963615 -22.963615 -0.079416941 0.28324893 -0.26962263 -0.25187712 -22.963615 0 1088700 -22.963615 -22.963615 0.061075051 0.086113272 0.01311355 0.083998332 -22.963615 0 1088800 -22.963615 -22.963615 0.013084048 0.13923241 -0.057736673 -0.042243596 -22.963615 0 1088900 -22.963615 -22.963615 -0.0010923833 -0.00078082559 0.0002892246 -0.0027855489 -22.963615 0 1088935 -22.963615 -22.963615 1.2464026e-05 -4.7532011e-05 -8.6596384e-06 9.3583728e-05 -22.963615 0 Loop time of 1.23336 on 1 procs for 556 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 = -22.9619534496 -22.9636153261 -22.9636153261 Force two-norm initial, final = 0.259939 2.40506e-07 Force max component initial, final = 0.249179 9.69885e-08 Final line search alpha, max atom move = 1 9.69885e-08 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0187 | 1.0187 | 1.0187 | 0.0 | 82.60 Neigh | 0.052551 | 0.052551 | 0.052551 | 0.0 | 4.26 Comm | 0.047554 | 0.047554 | 0.047554 | 0.0 | 3.86 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.05 Other | | 0.1138 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59630 ave 59630 max 59630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59630 Ave neighs/atom = 514.052 Neighbor list builds = 46 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 : 1088935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088935 -22.968709 -22.968709 -25.437897 -5.4403041 7.045588 -77.918975 -22.968709 0 1089000 -22.96891 -22.96891 -0.66299474 -2.0902912 -1.2392469 1.3405539 -22.96891 0 1089100 -22.968917 -22.968917 -0.12360017 -0.78874699 -0.75765183 1.1755983 -22.968917 0 1089200 -22.968917 -22.968917 -0.054519903 -0.05587671 0.034761012 -0.14244401 -22.968917 0 1089300 -22.968917 -22.968917 -0.022579543 -0.031605735 0.0067850779 -0.042917971 -22.968917 0 1089400 -22.968917 -22.968917 0.014666171 -0.0074051916 0.028441036 0.02296267 -22.968917 0 1089500 -22.968917 -22.968917 0.00098395476 -0.020384559 0.013434169 0.0099022545 -22.968917 0 1089600 -22.968917 -22.968917 -0.0036404799 -0.0076908675 -0.0014451515 -0.0017854207 -22.968917 0 1089700 -22.968917 -22.968917 0.0050287324 0.0014040418 0.011835603 0.001846553 -22.968917 0 1089800 -22.968917 -22.968917 0.00016616553 0.00047114318 0.00028996666 -0.00026261326 -22.968917 0 1089900 -22.968917 -22.968917 9.7440759e-05 2.5026686e-06 -8.692519e-05 0.0003767448 -22.968917 0 1090000 -22.968917 -22.968917 9.310063e-05 7.4544746e-05 3.7134611e-05 0.00016762253 -22.968917 0 1090100 -22.968917 -22.968917 5.723542e-05 9.4369684e-05 2.9904998e-05 4.7431578e-05 -22.968917 0 1090200 -22.968917 -22.968917 2.2544025e-05 -1.4490241e-06 4.8622659e-05 2.045844e-05 -22.968917 0 1090300 -22.968917 -22.968917 4.1924057e-06 1.3568025e-05 -4.2704994e-06 3.2796919e-06 -22.968917 0 1090356 -22.968917 -22.968917 4.0311465e-08 4.2813797e-08 4.3082504e-08 3.5038093e-08 -22.968917 0 Loop time of 3.46024 on 1 procs for 1421 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9687090774 -22.9689168802 -22.9689168802 Force two-norm initial, final = 0.0845957 6.61012e-10 Force max component initial, final = 0.0807981 1.37147e-10 Final line search alpha, max atom move = 0.5 6.85733e-11 Iterations, force evaluations = 1421 2839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9379 | 2.9379 | 2.9379 | 0.0 | 84.90 Neigh | 0.028064 | 0.028064 | 0.028064 | 0.0 | 0.81 Comm | 0.11748 | 0.11748 | 0.11748 | 0.0 | 3.40 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.01 Modify | 0.0017221 | 0.0017221 | 0.0017221 | 0.0 | 0.05 Other | | 0.3747 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59638 ave 59638 max 59638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59638 Ave neighs/atom = 514.121 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 : 1090356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090356 -22.954752 -22.954752 70.79965 -14.229055 9.0877901 217.54022 -22.954752 0 1090400 -22.956054 -22.956054 0.55968045 -3.7004321 -1.6853467 7.0648202 -22.956054 0 1090500 -22.956097 -22.956097 -0.0097508336 -0.058436801 -0.019315452 0.048499752 -22.956097 0 1090600 -22.956097 -22.956097 -0.001416584 0.029225071 0.012198694 -0.045673516 -22.956097 0 1090700 -22.956097 -22.956097 0.00037196055 0.00029306413 5.4957708e-05 0.00076785982 -22.956097 0 1090729 -22.956097 -22.956097 -6.4437761e-06 0.00016779964 -0.00034496914 0.00015783816 -22.956097 0 Loop time of 0.67463 on 1 procs for 373 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9547518745 -22.9560973678 -22.9560973678 Force two-norm initial, final = 0.235288 8.37582e-07 Force max component initial, final = 0.225536 3.57796e-07 Final line search alpha, max atom move = 0.5 1.78898e-07 Iterations, force evaluations = 373 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5473 | 0.5473 | 0.5473 | 0.0 | 81.13 Neigh | 0.026109 | 0.026109 | 0.026109 | 0.0 | 3.87 Comm | 0.035551 | 0.035551 | 0.035551 | 0.0 | 5.27 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.06 Other | | 0.06515 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59609 ave 59609 max 59609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59609 Ave neighs/atom = 513.871 Neighbor list builds = 23 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090729 -22.943938 -22.943938 62.186535 -13.878502 9.0193327 191.41877 -22.943938 0 1090800 -22.944963 -22.944963 1.358107 1.5318963 1.3572043 1.1852206 -22.944963 0 1090900 -22.944982 -22.944982 0.22669324 0.6568079 0.29840223 -0.2751304 -22.944982 0 1091000 -22.944982 -22.944982 0.12431405 0.023351023 0.085198661 0.26439247 -22.944982 0 1091100 -22.944982 -22.944982 0.013205918 0.0064899709 0.0055017254 0.027626057 -22.944982 0 1091200 -22.944982 -22.944982 -0.0063186463 -0.024585081 -0.025317703 0.030946845 -22.944982 0 1091300 -22.944982 -22.944982 -0.012070575 -0.011095765 -0.010605993 -0.014509968 -22.944982 0 1091400 -22.944982 -22.944982 -0.00013256502 3.0708122e-05 2.88842e-05 -0.00045728738 -22.944982 0 1091500 -22.944982 -22.944982 -3.6122341e-06 2.214957e-06 7.489941e-07 -1.3800653e-05 -22.944982 0 1091600 -22.944982 -22.944982 -2.540103e-07 1.1462812e-07 -3.0465073e-07 -5.7200829e-07 -22.944982 0 1091700 -22.944982 -22.944982 -4.7473623e-08 -3.4738983e-08 -4.6205417e-08 -6.1476469e-08 -22.944982 0 1091800 -22.944982 -22.944982 -7.4197771e-10 3.8266488e-09 -6.5601782e-09 5.0759622e-10 -22.944982 0 1091836 -22.944982 -22.944982 1.2061216e-09 3.5412452e-09 -3.0854474e-10 3.8566422e-10 -22.944982 0 Loop time of 2.42443 on 1 procs for 1107 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 = -22.9439382133 -22.944981656 -22.944981656 Force two-norm initial, final = 0.207076 3.79699e-12 Force max component initial, final = 0.198547 3.6749e-12 Final line search alpha, max atom move = 1 3.6749e-12 Iterations, force evaluations = 1107 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0211 | 2.0211 | 2.0211 | 0.0 | 83.36 Neigh | 0.094568 | 0.094568 | 0.094568 | 0.0 | 3.90 Comm | 0.076905 | 0.076905 | 0.076905 | 0.0 | 3.17 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.01 Modify | 0.0012548 | 0.0012548 | 0.0012548 | 0.0 | 0.05 Other | | 0.2303 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59641 ave 59641 max 59641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59641 Ave neighs/atom = 514.147 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 : 1091836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091836 -22.934946 -22.934946 50.693906 -14.409959 7.6503452 158.84133 -22.934946 0 1091900 -22.935674 -22.935674 4.6342414 5.3416907 6.7828402 1.7781931 -22.935674 0 1092000 -22.935684 -22.935684 0.083951421 0.57778807 -0.12033309 -0.20560072 -22.935684 0 1092100 -22.935685 -22.935685 -0.013598477 -0.018632824 -0.0013668496 -0.020795758 -22.935685 0 1092200 -22.935685 -22.935685 -0.00033144301 -0.0030459666 0.0047759119 -0.0027242743 -22.935685 0 1092300 -22.935685 -22.935685 0.0020012599 0.0038503918 0.00055543725 0.0015979505 -22.935685 0 1092400 -22.935685 -22.935685 -9.8142441e-05 -0.00022732276 0.0006468573 -0.00071396186 -22.935685 0 1092500 -22.935685 -22.935685 -0.00042634572 -0.00093101748 -7.0164797e-05 -0.00027785489 -22.935685 0 1092546 -22.935685 -22.935685 -1.3996138e-07 1.8156879e-06 3.1080349e-06 -5.343607e-06 -22.935685 0 Loop time of 1.56235 on 1 procs for 710 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9349455212 -22.9356846188 -22.9356846188 Force two-norm initial, final = 0.172195 1.11866e-07 Force max component initial, final = 0.164826 2.25337e-08 Final line search alpha, max atom move = 0.5 1.12669e-08 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.315 | 1.315 | 1.315 | 0.0 | 84.17 Neigh | 0.026439 | 0.026439 | 0.026439 | 0.0 | 1.69 Comm | 0.039007 | 0.039007 | 0.039007 | 0.0 | 2.50 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.05 Other | | 0.1809 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59593 ave 59593 max 59593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59593 Ave neighs/atom = 513.733 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 : 1092546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092546 -22.927732 -22.927732 41.233163 -11.921423 6.7286058 128.89231 -22.927732 0 1092600 -22.928207 -22.928207 1.1354308 1.1608104 1.1649682 1.0805138 -22.928207 0 1092700 -22.928219 -22.928219 0.074238534 1.5014922 -1.2098445 -0.068932183 -22.928219 0 1092800 -22.928219 -22.928219 0.34898494 0.4717557 -0.37319011 0.94838922 -22.928219 0 1092900 -22.928219 -22.928219 -0.004177851 -0.0060704192 -0.012275689 0.0058125555 -22.928219 0 1093000 -22.928219 -22.928219 0.0034931946 0.022425072 -0.015818228 0.0038727395 -22.928219 0 1093100 -22.928219 -22.928219 0.0059067456 0.01530283 -0.0015253595 0.0039427661 -22.928219 0 1093200 -22.928219 -22.928219 0.0019958857 0.0032483501 0.003271256 -0.00053194897 -22.928219 0 1093263 -22.928219 -22.928219 5.0752284e-05 0.00032197236 -0.00011817709 -5.1538422e-05 -22.928219 0 Loop time of 2.32277 on 1 procs for 717 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9277317542 -22.9282193932 -22.9282193932 Force two-norm initial, final = 0.139674 7.54676e-07 Force max component initial, final = 0.133797 3.34335e-07 Final line search alpha, max atom move = 0.5 1.67168e-07 Iterations, force evaluations = 717 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9847 | 1.9847 | 1.9847 | 0.0 | 85.44 Neigh | 0.042601 | 0.042601 | 0.042601 | 0.0 | 1.83 Comm | 0.072114 | 0.072114 | 0.072114 | 0.0 | 3.10 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.04 Other | | 0.2223 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 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 : 1093263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093263 -22.92227 -22.92227 30.663915 -9.7978581 4.4192702 97.370333 -22.92227 0 1093300 -22.922541 -22.922541 -4.6985712 -5.6143937 -4.7185306 -3.7627892 -22.922541 0 1093400 -22.922553 -22.922553 0.044895809 -0.92135687 0.37060714 0.68543715 -22.922553 0 1093500 -22.922553 -22.922553 0.14445458 -0.044552376 -0.015223387 0.49313949 -22.922553 0 1093600 -22.922553 -22.922553 -0.1465719 -0.20069016 -0.15140528 -0.087620249 -22.922553 0 1093700 -22.922553 -22.922553 -0.0057697621 0.016470553 -0.010567151 -0.023212689 -22.922553 0 1093800 -22.922553 -22.922553 0.0071122762 0.020108109 -0.0027571194 0.0039858392 -22.922553 0 1093900 -22.922553 -22.922553 -0.0052289609 0.00050894955 -0.011023937 -0.0051718953 -22.922553 0 1093981 -22.922553 -22.922553 -0.0015816627 0.0011731045 0.0001598075 -0.0060779 -22.922553 0 Loop time of 1.24334 on 1 procs for 718 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 = -22.9222702687 -22.9225532477 -22.9225532477 Force two-norm initial, final = 0.105559 7.53762e-06 Force max component initial, final = 0.101106 6.31106e-06 Final line search alpha, max atom move = 1 6.31106e-06 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0096 | 1.0096 | 1.0096 | 0.0 | 81.20 Neigh | 0.018554 | 0.018554 | 0.018554 | 0.0 | 1.49 Comm | 0.051546 | 0.051546 | 0.051546 | 0.0 | 4.15 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.06 Other | | 0.1627 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59552 ave 59552 max 59552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59552 Ave neighs/atom = 513.379 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093981 -22.918512 -22.918512 20.753959 -7.5771414 2.8496217 66.989395 -22.918512 0 1094000 -22.918631 -22.918631 1.6870932 7.6671629 -8.2016887 5.5958054 -22.918631 0 1094100 -22.918648 -22.918648 -0.4696338 -0.2554853 -0.6023398 -0.5510763 -22.918648 0 1094200 -22.918648 -22.918648 0.050020174 0.020712766 0.15203358 -0.022685826 -22.918648 0 1094300 -22.918648 -22.918648 0.0022887979 0.0040746521 -0.0017131707 0.0045049123 -22.918648 0 1094325 -22.918648 -22.918648 -0.0034069439 0.0074134839 -0.0067819047 -0.010852411 -22.918648 0 Loop time of 0.519971 on 1 procs for 344 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 = -22.918512334 -22.9186479305 -22.9186479305 Force two-norm initial, final = 0.0726821 1.75432e-05 Force max component initial, final = 0.0695753 1.12713e-05 Final line search alpha, max atom move = 1 1.12713e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43412 | 0.43412 | 0.43412 | 0.0 | 83.49 Neigh | 0.012141 | 0.012141 | 0.012141 | 0.0 | 2.33 Comm | 0.018953 | 0.018953 | 0.018953 | 0.0 | 3.65 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.07 Other | | 0.05428 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59456 ave 59456 max 59456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59456 Ave neighs/atom = 512.552 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 : 1094325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094325 -22.916416 -22.916416 12.622139 -2.5807355 2.0826602 38.364493 -22.916416 0 1094400 -22.91646 -22.91646 -0.013184951 0.21169331 -0.77146399 0.52021582 -22.91646 0 1094500 -22.91646 -22.91646 -0.001739194 0.0017975421 -0.00030453549 -0.0067105885 -22.91646 0 1094600 -22.91646 -22.91646 -3.8034458e-05 -0.00021610369 -0.00084228055 0.00094428086 -22.91646 0 1094680 -22.91646 -22.91646 3.6917274e-07 2.6393824e-06 -7.2611028e-06 5.7292387e-06 -22.91646 0 Loop time of 0.690817 on 1 procs for 355 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9164161626 -22.9164599085 -22.9164599085 Force two-norm initial, final = 0.0414175 4.42455e-07 Force max component initial, final = 0.0398518 9.25054e-08 Final line search alpha, max atom move = 0.5 4.62527e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59263 | 0.59263 | 0.59263 | 0.0 | 85.79 Neigh | 0.0074573 | 0.0074573 | 0.0074573 | 0.0 | 1.08 Comm | 0.020263 | 0.020263 | 0.020263 | 0.0 | 2.93 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.05 Other | | 0.07 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59464 ave 59464 max 59464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59464 Ave neighs/atom = 512.621 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 : 1094680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094680 -22.915967 -22.915967 2.2712166 -1.0516961 0.24330099 7.622045 -22.915967 0 1094700 -22.915969 -22.915969 0.29722892 -0.19961182 -1.2557068 2.3470053 -22.915969 0 1094800 -22.915969 -22.915969 0.0023277681 0.0083981649 -0.0094789937 0.008064133 -22.915969 0 1094900 -22.915969 -22.915969 7.8394005e-05 0.0001104361 3.6616356e-05 8.8129558e-05 -22.915969 0 1095000 -22.915969 -22.915969 1.8021671e-07 -8.1604861e-08 3.5484467e-07 2.6741031e-07 -22.915969 0 1095100 -22.915969 -22.915969 2.1630622e-08 2.3781959e-09 3.2501979e-08 3.0011692e-08 -22.915969 0 1095151 -22.915969 -22.915969 -2.0562835e-09 1.2878162e-09 -7.3508245e-09 -1.0584215e-10 -22.915969 0 Loop time of 0.932006 on 1 procs for 471 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 = -22.915966596 -22.9159686708 -22.9159686708 Force two-norm initial, final = 0.00834682 1.09437e-11 Force max component initial, final = 0.0079183 7.63666e-12 Final line search alpha, max atom move = 1 7.63666e-12 Iterations, force evaluations = 471 941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78082 | 0.78082 | 0.78082 | 0.0 | 83.78 Neigh | 0.0019228 | 0.0019228 | 0.0019228 | 0.0 | 0.21 Comm | 0.026754 | 0.026754 | 0.026754 | 0.0 | 2.87 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.06 Other | | 0.1219 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59461 ave 59461 max 59461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59461 Ave neighs/atom = 512.595 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095151 -22.917157 -22.917157 -5.6751093 2.7783253 -0.51630931 -19.287344 -22.917157 0 1095200 -22.917169 -22.917169 -0.0031553661 0.36490088 0.24081536 -0.61518234 -22.917169 0 1095300 -22.917169 -22.917169 -0.056397953 -0.034722165 -0.02027016 -0.11420153 -22.917169 0 1095400 -22.917169 -22.917169 -0.00040519346 -0.00037048668 -0.0006740422 -0.00017105152 -22.917169 0 1095500 -22.917169 -22.917169 -5.0449218e-05 -4.0206487e-05 -8.0070167e-05 -3.1070999e-05 -22.917169 0 1095600 -22.917169 -22.917169 8.8125697e-07 4.6533281e-08 1.2375503e-06 1.3596873e-06 -22.917169 0 1095677 -22.917169 -22.917169 -2.1624115e-08 2.4927976e-08 -1.0310991e-07 1.3309592e-08 -22.917169 0 Loop time of 1.44368 on 1 procs for 526 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 = -22.9171568054 -22.9171688754 -22.9171688754 Force two-norm initial, final = 0.0210116 1.35893e-10 Force max component initial, final = 0.0200374 1.07115e-10 Final line search alpha, max atom move = 1 1.07115e-10 Iterations, force evaluations = 526 1051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2198 | 1.2198 | 1.2198 | 0.0 | 84.49 Neigh | 0.004528 | 0.004528 | 0.004528 | 0.0 | 0.31 Comm | 0.055534 | 0.055534 | 0.055534 | 0.0 | 3.85 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.04 Other | | 0.1631 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59485 ave 59485 max 59485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59485 Ave neighs/atom = 512.802 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 : 1095677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095677 -22.919996 -22.919996 -14.669618 5.2237591 -2.1283038 -47.104311 -22.919996 0 1095700 -22.92006 -22.92006 -0.6225438 1.3837123 -1.9069246 -1.3444191 -22.92006 0 1095800 -22.920068 -22.920068 0.011523347 0.017765604 -0.01406798 0.030872416 -22.920068 0 1095900 -22.920068 -22.920068 0.0048981614 0.0011173191 0.0063861647 0.0071910004 -22.920068 0 1096000 -22.920068 -22.920068 0.0012621211 0.0020651223 0.0020913407 -0.00037009964 -22.920068 0 1096043 -22.920068 -22.920068 2.564306e-05 -2.3771859e-05 0.00013538472 -3.4683677e-05 -22.920068 0 Loop time of 0.727298 on 1 procs for 366 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9199960949 -22.9200679153 -22.9200679153 Force two-norm initial, final = 0.0510887 5.12836e-07 Force max component initial, final = 0.0489338 1.55068e-07 Final line search alpha, max atom move = 0.5 7.75341e-08 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.619 | 0.619 | 0.619 | 0.0 | 85.11 Neigh | 0.011047 | 0.011047 | 0.011047 | 0.0 | 1.52 Comm | 0.023646 | 0.023646 | 0.023646 | 0.0 | 3.25 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.06 Other | | 0.07302 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59493 ave 59493 max 59493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59493 Ave neighs/atom = 512.871 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 : 1096043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096043 -22.924514 -22.924514 -23.148426 7.4755742 -3.1244493 -73.796401 -22.924514 0 1096100 -22.92469 -22.92469 2.7634637 2.7885599 2.2067186 3.2951126 -22.92469 0 1096200 -22.924693 -22.924693 0.061322168 0.15714851 -0.09384999 0.12066799 -22.924693 0 1096300 -22.924693 -22.924693 0.077882798 0.19985867 0.10270513 -0.068915403 -22.924693 0 1096400 -22.924693 -22.924693 0.00056000449 0.0032298939 0.00706293 -0.0086128104 -22.924693 0 1096500 -22.924693 -22.924693 0.00070116384 0.00072643778 0.00044953795 0.00092751579 -22.924693 0 1096572 -22.924693 -22.924693 -2.835144e-05 -0.00013091727 -6.3916558e-05 0.0001097795 -22.924693 0 Loop time of 1.32662 on 1 procs for 529 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 = -22.9245135153 -22.9246934605 -22.9246934605 Force two-norm initial, final = 0.0799647 1.93388e-07 Force max component initial, final = 0.0766534 1.35958e-07 Final line search alpha, max atom move = 1 1.35958e-07 Iterations, force evaluations = 529 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1386 | 1.1386 | 1.1386 | 0.0 | 85.83 Neigh | 0.021049 | 0.021049 | 0.021049 | 0.0 | 1.59 Comm | 0.03499 | 0.03499 | 0.03499 | 0.0 | 2.64 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.05 Other | | 0.1311 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 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 : 1096572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096572 -22.930752 -22.930752 -31.849228 8.8355694 -4.5699101 -99.813343 -22.930752 0 1096600 -22.931054 -22.931054 -4.7016378 -2.2701756 -7.7841491 -4.0505887 -22.931054 0 1096700 -22.931087 -22.931087 -0.017590659 0.14401127 0.59623464 -0.79301789 -22.931087 0 1096800 -22.931088 -22.931088 0.33577196 -0.51788423 0.60703005 0.91817006 -22.931088 0 1096900 -22.931088 -22.931088 -0.38766128 -0.28366566 -0.69752159 -0.18179659 -22.931088 0 1097000 -22.931089 -22.931089 0.0026277982 0.0023218524 -0.0018109794 0.0073725217 -22.931089 0 1097100 -22.931089 -22.931089 0.00050320957 0.0023876286 0.00042896441 -0.0013069643 -22.931089 0 1097173 -22.931089 -22.931089 1.1986663e-05 5.952152e-06 0.00010250478 -7.2496943e-05 -22.931089 0 Loop time of 1.12146 on 1 procs for 601 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 = -22.9307524547 -22.9310886236 -22.9310886236 Force two-norm initial, final = 0.108068 1.35352e-07 Force max component initial, final = 0.103658 1.06428e-07 Final line search alpha, max atom move = 1 1.06428e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94979 | 0.94979 | 0.94979 | 0.0 | 84.69 Neigh | 0.031903 | 0.031903 | 0.031903 | 0.0 | 2.84 Comm | 0.032403 | 0.032403 | 0.032403 | 0.0 | 2.89 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.06 Other | | 0.1065 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 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 : 1097173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097173 -22.938758 -22.938758 -39.833729 10.881634 -5.628394 -124.75443 -22.938758 0 1097200 -22.939244 -22.939244 12.833342 -17.871225 39.227497 17.143753 -22.939244 0 1097300 -22.939294 -22.939294 0.81825207 1.741889 0.22383542 0.48903176 -22.939294 0 1097400 -22.939294 -22.939294 -0.015441499 -0.15516353 0.24510916 -0.13627013 -22.939294 0 1097500 -22.939294 -22.939294 -6.1171704e-05 0.00031180533 -0.00069254438 0.00019722394 -22.939294 0 1097528 -22.939294 -22.939294 -5.4410464e-06 -8.1007578e-06 -1.3005653e-05 4.783272e-06 -22.939294 0 Loop time of 0.795765 on 1 procs for 355 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9387576311 -22.9392943114 -22.9392943114 Force two-norm initial, final = 0.135082 2.30893e-07 Force max component initial, final = 0.129526 4.70216e-08 Final line search alpha, max atom move = 0.5 2.35108e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68346 | 0.68346 | 0.68346 | 0.0 | 85.89 Neigh | 0.032255 | 0.032255 | 0.032255 | 0.0 | 4.05 Comm | 0.02133 | 0.02133 | 0.02133 | 0.0 | 2.68 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.06 Other | | 0.0582 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 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 : 1097528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097528 -22.948557 -22.948557 -48.768421 10.97431 -7.9754521 -149.30412 -22.948557 0 1097600 -22.949321 -22.949321 -1.4179892 -1.5065012 3.5253572 -6.2728236 -22.949321 0 1097700 -22.949336 -22.949336 1.1695843 2.0784221 1.4026577 0.027672924 -22.949336 0 1097800 -22.949336 -22.949336 -0.045565902 -0.38228769 -0.40486801 0.65045799 -22.949336 0 1097900 -22.949336 -22.949336 0.06358113 0.17641968 0.022199175 -0.0078754648 -22.949336 0 1098000 -22.949336 -22.949336 0.016119539 0.036007829 -0.026478936 0.038829723 -22.949336 0 1098100 -22.949336 -22.949336 0.0021936282 0.0029419801 0.0017310541 0.0019078504 -22.949336 0 1098118 -22.949336 -22.949336 3.1283738e-05 0.00018252506 -0.00033990543 0.00025123159 -22.949336 0 Loop time of 1.07394 on 1 procs for 590 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 = -22.9485569201 -22.9493363467 -22.9493363467 Force two-norm initial, final = 0.161536 7.54641e-07 Force max component initial, final = 0.154965 3.5267e-07 Final line search alpha, max atom move = 1 3.5267e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89397 | 0.89397 | 0.89397 | 0.0 | 83.24 Neigh | 0.048213 | 0.048213 | 0.048213 | 0.0 | 4.49 Comm | 0.035124 | 0.035124 | 0.035124 | 0.0 | 3.27 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.06 Other | | 0.09587 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 1098118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098118 -22.960124 -22.960124 -56.030118 11.601309 -8.3580252 -171.33364 -22.960124 0 1098200 -22.961146 -22.961146 3.2037727 1.850108 2.7129212 5.048289 -22.961146 0 1098300 -22.961164 -22.961164 0.10324416 -1.0683924 0.70944275 0.66868212 -22.961164 0 1098400 -22.961165 -22.961165 0.0088592864 -0.18383494 0.086342603 0.1240702 -22.961165 0 1098500 -22.961165 -22.961165 0.0092126924 0.19586692 -0.13451799 -0.033710856 -22.961165 0 1098600 -22.961165 -22.961165 0.0030801609 0.0013417692 1.5520243e-05 0.0078831933 -22.961165 0 1098700 -22.961165 -22.961165 -0.0010117286 -0.00096760533 -0.00072258506 -0.0013449954 -22.961165 0 1098800 -22.961165 -22.961165 0.00050860184 0.0005804419 0.00064909836 0.00029626526 -22.961165 0 1098839 -22.961165 -22.961165 1.2885255e-06 5.294916e-07 2.1995399e-06 1.1365451e-06 -22.961165 0 Loop time of 1.63664 on 1 procs for 721 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9601242581 -22.9611647822 -22.9611647822 Force two-norm initial, final = 0.185251 1.57436e-07 Force max component initial, final = 0.17776 4.60456e-08 Final line search alpha, max atom move = 0.5 2.30228e-08 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3901 | 1.3901 | 1.3901 | 0.0 | 84.93 Neigh | 0.05318 | 0.05318 | 0.05318 | 0.0 | 3.25 Comm | 0.043436 | 0.043436 | 0.043436 | 0.0 | 2.65 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.05 Other | | 0.1489 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 50 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 : 1098839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098839 -22.973287 -22.973287 -61.377266 11.009748 -8.0366669 -187.10488 -22.973287 0 1098900 -22.974533 -22.974533 -6.1735307 6.1720149 -19.109704 -5.5829032 -22.974533 0 1099000 -22.974564 -22.974564 -0.51640638 0.014523554 0.34085576 -1.9045985 -22.974564 0 1099100 -22.974565 -22.974565 -0.29031182 0.065459009 -0.70144734 -0.23494712 -22.974565 0 1099200 -22.974566 -22.974566 -0.048970327 -0.21867786 -0.15430972 0.2260766 -22.974566 0 1099300 -22.974566 -22.974566 -0.040773569 -0.038674032 -0.0033677292 -0.080278947 -22.974566 0 1099400 -22.974566 -22.974566 9.3953295e-05 0.00010294072 -0.00021332895 0.00039224811 -22.974566 0 1099500 -22.974566 -22.974566 0.00010300038 0.00013716221 0.00014942199 2.2416934e-05 -22.974566 0 1099549 -22.974566 -22.974566 -3.2233869e-08 5.0400936e-08 2.0137382e-09 -1.4911628e-07 -22.974566 0 Loop time of 1.78069 on 1 procs for 710 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9732873911 -22.974565687 -22.974565687 Force two-norm initial, final = 0.202313 1.06508e-08 Force max component initial, final = 0.194036 2.57933e-09 Final line search alpha, max atom move = 0.5 1.28966e-09 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.393 | 1.393 | 1.393 | 0.0 | 78.23 Neigh | 0.088665 | 0.088665 | 0.088665 | 0.0 | 4.98 Comm | 0.056937 | 0.056937 | 0.056937 | 0.0 | 3.20 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.04 Other | | 0.2411 | | | 13.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 40 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 : 1099549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099549 -22.98761 -22.98761 -64.484294 9.0152264 -7.5514585 -194.91665 -22.98761 0 1099600 -22.988994 -22.988994 -8.5997951 -4.8077772 -23.469426 2.4778184 -22.988994 0 1099700 -22.989042 -22.989042 -0.1336959 0.26659839 -1.0982603 0.43057424 -22.989042 0 1099800 -22.989043 -22.989043 -0.3621709 -0.18692475 -0.45540112 -0.44418682 -22.989043 0 1099900 -22.989043 -22.989043 0.054039257 0.047858658 0.069821579 0.044437534 -22.989043 0 1100000 -22.989043 -22.989043 0.055335891 0.12176616 0.0069471698 0.037294345 -22.989043 0 1100100 -22.989043 -22.989043 -2.3408828e-05 -0.00024877672 -0.0010933438 0.001271894 -22.989043 0 1100200 -22.989043 -22.989043 2.5539129e-06 8.3291198e-06 5.9286559e-07 -1.2602467e-06 -22.989043 0 1100218 -22.989043 -22.989043 3.7612274e-06 4.2580338e-05 -2.1398231e-05 -9.8984251e-06 -22.989043 0 Loop time of 1.19153 on 1 procs for 669 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 = -22.987609819 -22.9890426699 -22.9890426699 Force two-norm initial, final = 0.210826 5.07765e-08 Force max component initial, final = 0.20204 4.41097e-08 Final line search alpha, max atom move = 1 4.41097e-08 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89905 | 0.89905 | 0.89905 | 0.0 | 75.45 Neigh | 0.1178 | 0.1178 | 0.1178 | 0.0 | 9.89 Comm | 0.037713 | 0.037713 | 0.037713 | 0.0 | 3.17 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.06 Other | | 0.1361 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 1100218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100218 -23.002225 -23.002225 -65.133527 4.319915 -6.4514414 -193.26906 -23.002225 0 1100300 -23.003626 -23.003626 1.9803134 1.413155 1.9275387 2.6002465 -23.003626 0 1100400 -23.003648 -23.003648 -0.54926668 -1.3814999 0.028145411 -0.29444554 -23.003648 0 1100500 -23.003649 -23.003649 -0.14381232 -0.56482681 0.34935359 -0.21596374 -23.003649 0 1100600 -23.003649 -23.003649 -0.019641098 -0.052112454 -0.17226309 0.16545225 -23.003649 0 1100700 -23.003649 -23.003649 5.1978105e-05 5.0253567e-05 5.0015508e-05 5.566524e-05 -23.003649 0 1100710 -23.003649 -23.003649 -0.00016509051 -0.00013241324 -0.0001410553 -0.00022180298 -23.003649 0 Loop time of 0.901634 on 1 procs for 492 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 = -23.0022254785 -23.0036487873 -23.0036487873 Force two-norm initial, final = 0.208905 3.16982e-07 Force max component initial, final = 0.200234 2.29812e-07 Final line search alpha, max atom move = 1 2.29812e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74858 | 0.74858 | 0.74858 | 0.0 | 83.02 Neigh | 0.039128 | 0.039128 | 0.039128 | 0.0 | 4.34 Comm | 0.030228 | 0.030228 | 0.030228 | 0.0 | 3.35 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.06 Other | | 0.083 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 1100710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100710 -23.015723 -23.015723 -57.98435 -0.58302031 -2.0313561 -171.33867 -23.015723 0 1100800 -23.016853 -23.016853 2.4985902 -3.2028957 3.1953037 7.5033626 -23.016853 0 1100900 -23.016864 -23.016864 -0.013202323 0.29460553 -0.20060329 -0.13360921 -23.016864 0 1101000 -23.016864 -23.016864 0.15276083 0.35923397 0.17996098 -0.080912463 -23.016864 0 1101100 -23.016864 -23.016864 -0.00027104779 -0.0020112302 0.0005373418 0.00066074502 -23.016864 0 1101200 -23.016864 -23.016864 -0.00024266739 0.00071538994 -0.00092223246 -0.00052115966 -23.016864 0 1101300 -23.016864 -23.016864 -0.00050845861 -0.00010968829 -0.00085679366 -0.00055889387 -23.016864 0 1101400 -23.016864 -23.016864 -5.1629096e-05 -5.0683198e-05 -3.7918562e-05 -6.6285527e-05 -23.016864 0 1101500 -23.016864 -23.016864 2.1884209e-06 3.7214385e-06 -9.5987656e-07 3.803701e-06 -23.016864 0 1101600 -23.016864 -23.016864 1.2733327e-07 1.578192e-07 1.2271742e-07 1.0146318e-07 -23.016864 0 1101700 -23.016864 -23.016864 2.8098484e-10 -3.2030819e-09 1.3432728e-09 2.7027636e-09 -23.016864 0 1101723 -23.016864 -23.016864 3.9153691e-10 1.8669765e-10 3.8171199e-10 6.0620109e-10 -23.016864 0 Loop time of 2.82122 on 1 procs for 1013 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 = -23.0157229117 -23.0168642876 -23.0168642876 Force two-norm initial, final = 0.185305 1.27399e-12 Force max component initial, final = 0.177428 6.27796e-13 Final line search alpha, max atom move = 1 6.27796e-13 Iterations, force evaluations = 1013 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4355 | 2.4355 | 2.4355 | 0.0 | 86.33 Neigh | 0.049869 | 0.049869 | 0.049869 | 0.0 | 1.77 Comm | 0.075636 | 0.075636 | 0.075636 | 0.0 | 2.68 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0013189 | 0.0013189 | 0.0013189 | 0.0 | 0.05 Other | | 0.2587 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 1101723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101723 -23.026078 -23.026078 -43.558369 -6.5026931 3.2430677 -127.41548 -23.026078 0 1101800 -23.026698 -23.026698 -8.3899442 -8.6122669 -11.521843 -5.0357225 -23.026698 0 1101900 -23.026702 -23.026702 -0.018846598 0.23838189 -0.21012423 -0.08479746 -23.026702 0 1102000 -23.026702 -23.026702 0.002397241 -0.11898927 0.041588887 0.084592103 -23.026702 0 1102100 -23.026702 -23.026702 -0.00154032 -0.0031701367 -0.0023258317 0.00087500839 -23.026702 0 1102200 -23.026702 -23.026702 -0.00032014826 -0.0002049335 -0.00017305929 -0.000582452 -23.026702 0 1102300 -23.026702 -23.026702 -1.1827076e-05 -1.4598556e-05 -1.9491848e-05 -1.3908252e-06 -23.026702 0 1102400 -23.026702 -23.026702 -3.1068789e-08 -1.4376864e-07 3.2918795e-07 -2.7862568e-07 -23.026702 0 1102422 -23.026702 -23.026702 -1.7744717e-07 -1.731906e-07 -2.6361387e-07 -9.553703e-08 -23.026702 0 Loop time of 1.47083 on 1 procs for 699 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 = -23.0260783954 -23.0267019764 -23.0267019764 Force two-norm initial, final = 0.138103 3.49103e-10 Force max component initial, final = 0.131889 2.72791e-10 Final line search alpha, max atom move = 1 2.72791e-10 Iterations, force evaluations = 699 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1885 | 1.1885 | 1.1885 | 0.0 | 80.81 Neigh | 0.045959 | 0.045959 | 0.045959 | 0.0 | 3.12 Comm | 0.064239 | 0.064239 | 0.064239 | 0.0 | 4.37 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.06 Other | | 0.171 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 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 : 1102422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102422 -23.031137 -23.031137 -21.540498 -14.217982 10.054387 -60.4579 -23.031137 0 1102500 -23.031271 -23.031271 0.47910066 1.2411841 0.26091202 -0.064794099 -23.031271 0 1102600 -23.031272 -23.031272 -0.25894584 0.27299958 -0.24309837 -0.80673873 -23.031272 0 1102700 -23.031272 -23.031272 -0.32143639 -0.51334892 -0.23471637 -0.21624389 -23.031272 0 1102800 -23.031273 -23.031273 0.22280084 0.43880274 0.1251399 0.10445989 -23.031273 0 1102900 -23.031273 -23.031273 -0.0055797246 -0.0070403785 -0.015287274 0.0055884789 -23.031273 0 1103000 -23.031273 -23.031273 0.0035365385 0.0096972725 -0.0069631152 0.0078754583 -23.031273 0 1103055 -23.031273 -23.031273 0.0040794088 0.0017795901 0.0052154255 0.0052432107 -23.031273 0 Loop time of 2.03798 on 1 procs for 633 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 = -23.0311372476 -23.0312726905 -23.0312726905 Force two-norm initial, final = 0.0678701 1.09196e-05 Force max component initial, final = 0.0625624 5.42588e-06 Final line search alpha, max atom move = 1 5.42588e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7773 | 1.7773 | 1.7773 | 0.0 | 87.21 Neigh | 0.019632 | 0.019632 | 0.019632 | 0.0 | 0.96 Comm | 0.053975 | 0.053975 | 0.053975 | 0.0 | 2.65 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.04 Other | | 0.186 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 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 : 1103055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103055 -23.029819 -23.029819 5.8482792 -21.157616 18.747416 19.955037 -23.029819 0 1103100 -23.029835 -23.029835 0.44953988 -0.5095982 0.0020363878 1.8561815 -23.029835 0 1103200 -23.029836 -23.029836 -0.45672056 -0.25985409 -0.3332913 -0.77701627 -23.029836 0 1103300 -23.029836 -23.029836 -0.19490829 -0.1930141 -0.1678208 -0.22388996 -23.029836 0 1103400 -23.029836 -23.029836 -0.046230543 -0.058950721 -0.063929443 -0.015811466 -23.029836 0 1103500 -23.029836 -23.029836 4.5428947e-06 0.0050419055 0.00064864975 -0.0056769265 -23.029836 0 1103600 -23.029836 -23.029836 -0.00011227155 1.2327361e-05 -0.00023300944 -0.00011613257 -23.029836 0 1103628 -23.029836 -23.029836 2.1384502e-05 3.0028952e-05 1.2880492e-05 2.1244061e-05 -23.029836 0 Loop time of 1.4625 on 1 procs for 573 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 = -23.0298191178 -23.029836027 -23.029836027 Force two-norm initial, final = 0.0363996 5.11174e-08 Force max component initial, final = 0.0218911 3.10743e-08 Final line search alpha, max atom move = 1 3.10743e-08 Iterations, force evaluations = 573 1145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2888 | 1.2888 | 1.2888 | 0.0 | 88.12 Neigh | 0.004698 | 0.004698 | 0.004698 | 0.0 | 0.32 Comm | 0.036939 | 0.036939 | 0.036939 | 0.0 | 2.53 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.05 Other | | 0.1311 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 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 : 1103628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103628 -23.022917 -23.022917 31.991292 -25.016038 25.152479 95.837435 -23.022917 0 1103700 -23.023228 -23.023228 -0.1151477 0.58309381 -0.20595922 -0.7225777 -23.023228 0 1103800 -23.02323 -23.02323 -0.28044961 -0.15748949 -0.1478798 -0.53597955 -23.02323 0 1103900 -23.02323 -23.02323 -0.1656988 -0.054076397 -0.11794276 -0.32507725 -23.02323 0 1103994 -23.02323 -23.02323 0.0021820385 0.012901367 0.010082527 -0.016437779 -23.02323 0 Loop time of 1.08764 on 1 procs for 366 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 = -23.0229173326 -23.0232297757 -23.0232297757 Force two-norm initial, final = 0.110037 2.41523e-05 Force max component initial, final = 0.0991634 1.70072e-05 Final line search alpha, max atom move = 1 1.70072e-05 Iterations, force evaluations = 366 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91721 | 0.91721 | 0.91721 | 0.0 | 84.33 Neigh | 0.040245 | 0.040245 | 0.040245 | 0.0 | 3.70 Comm | 0.026256 | 0.026256 | 0.026256 | 0.0 | 2.41 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.05 Other | | 0.1033 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 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 : 1103994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103994 -23.012591 -23.012591 50.869001 -26.20274 28.817419 149.99232 -23.012591 0 1104000 -23.013071 -23.013071 -2.9807454 -18.293332 22.357588 -13.006493 -23.013071 0 1104100 -23.013306 -23.013306 -0.1270135 1.9280526 -0.30486444 -2.0042286 -23.013306 0 1104200 -23.013306 -23.013306 0.016987575 -0.10285585 0.005937483 0.14788109 -23.013306 0 1104300 -23.013306 -23.013306 -0.00033416528 -0.00039348818 -0.0032704528 0.0026614451 -23.013306 0 1104400 -23.013306 -23.013306 -0.0016813901 -0.0035828579 -0.0011094174 -0.00035189488 -23.013306 0 1104500 -23.013306 -23.013306 -7.911252e-05 -0.00024869576 8.6797682e-05 -7.5439482e-05 -23.013306 0 1104600 -23.013306 -23.013306 -3.6675209e-06 -1.0793783e-05 3.2567676e-08 -2.4134781e-07 -23.013306 0 1104700 -23.013306 -23.013306 4.6220529e-09 -2.0813311e-09 1.840583e-08 -2.4583398e-09 -23.013306 0 1104781 -23.013306 -23.013306 -6.4875307e-08 -1.5960957e-07 -2.508652e-07 2.1584885e-07 -23.013306 0 Loop time of 1.62428 on 1 procs for 787 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 = -23.012591469 -23.0133063102 -23.0133063102 Force two-norm initial, final = 0.167077 5.62605e-10 Force max component initial, final = 0.155227 2.59674e-10 Final line search alpha, max atom move = 1 2.59674e-10 Iterations, force evaluations = 787 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3771 | 1.3771 | 1.3771 | 0.0 | 84.78 Neigh | 0.033022 | 0.033022 | 0.033022 | 0.0 | 2.03 Comm | 0.052423 | 0.052423 | 0.052423 | 0.0 | 3.23 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.02 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.06 Other | | 0.1605 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 1104781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104781 -23.001082 -23.001082 58.350552 -26.493733 28.769402 172.77599 -23.001082 0 1104800 -23.001915 -23.001915 -6.946756 -3.6842648 -8.590656 -8.5653472 -23.001915 0 1104900 -23.002016 -23.002016 0.26641077 -0.2406111 0.94187415 0.097969265 -23.002016 0 1105000 -23.002016 -23.002016 0.057381984 0.14024449 -0.30089028 0.33279174 -23.002016 0 1105100 -23.002016 -23.002016 0.037666864 0.033208277 -0.03831723 0.11810955 -23.002016 0 1105200 -23.002016 -23.002016 -0.0030083327 0.0023848203 0.016988951 -0.028398769 -23.002016 0 1105300 -23.002016 -23.002016 -0.00012372473 -0.00034258057 0.00058369315 -0.00061228677 -23.002016 0 1105400 -23.002016 -23.002016 -1.0768695e-06 -1.0804497e-06 -1.1887621e-06 -9.6139677e-07 -23.002016 0 1105425 -23.002016 -23.002016 -5.298945e-08 -5.3874905e-08 -1.3553756e-07 3.0444118e-08 -23.002016 0 Loop time of 1.61655 on 1 procs for 644 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0010816369 -23.0020163245 -23.0020163245 Force two-norm initial, final = 0.191201 3.84498e-10 Force max component initial, final = 0.17886 1.40348e-10 Final line search alpha, max atom move = 0.5 7.01742e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3052 | 1.3052 | 1.3052 | 0.0 | 80.74 Neigh | 0.095805 | 0.095805 | 0.095805 | 0.0 | 5.93 Comm | 0.066266 | 0.066266 | 0.066266 | 0.0 | 4.10 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.05 Other | | 0.1482 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 31 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105425 -22.989851 -22.989851 59.439851 -23.925659 26.582084 175.66313 -22.989851 0 1105500 -22.990785 -22.990785 -0.9644065 -4.2696917 -8.7858672 10.162339 -22.990785 0 1105600 -22.990794 -22.990794 -0.13235777 0.58147233 -0.34503023 -0.63351539 -22.990794 0 1105700 -22.990795 -22.990795 0.16446527 0.12588869 0.4361146 -0.068607469 -22.990795 0 1105800 -22.990795 -22.990795 0.0016433625 -0.26937555 0.049931154 0.22437448 -22.990795 0 1105900 -22.990795 -22.990795 0.038880852 0.043075701 0.037658951 0.035907902 -22.990795 0 1106000 -22.990795 -22.990795 0.00063250349 0.017750189 0.024034908 -0.039887586 -22.990795 0 1106100 -22.990795 -22.990795 -0.0028819541 -0.00028660811 -0.0012914202 -0.0070678341 -22.990795 0 1106195 -22.990795 -22.990795 -0.00068934714 -0.002065733 0.0019411115 -0.0019434199 -22.990795 0 Loop time of 2.0567 on 1 procs for 770 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 = -22.989851048 -22.9907947418 -22.9907947418 Force two-norm initial, final = 0.193385 3.63487e-06 Force max component initial, final = 0.181914 2.14028e-06 Final line search alpha, max atom move = 1 2.14028e-06 Iterations, force evaluations = 770 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6582 | 1.6582 | 1.6582 | 0.0 | 80.62 Neigh | 0.08737 | 0.08737 | 0.08737 | 0.0 | 4.25 Comm | 0.090524 | 0.090524 | 0.090524 | 0.0 | 4.40 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.05 Other | | 0.2195 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 25 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 : 1106195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106195 -22.979774 -22.979774 53.827584 -22.540337 22.824217 161.19887 -22.979774 0 1106200 -22.980267 -22.980267 -107.83627 -117.63895 -72.144016 -133.72584 -22.980267 0 1106300 -22.98056 -22.98056 0.44101165 3.117344 0.55961527 -2.3539244 -22.98056 0 1106400 -22.980565 -22.980565 0.58058908 0.29073201 0.63033663 0.82069861 -22.980565 0 1106500 -22.980565 -22.980565 0.26879671 0.50702939 0.15879461 0.14056613 -22.980565 0 1106600 -22.980566 -22.980566 0.1982851 0.23444709 0.15133296 0.20907526 -22.980566 0 1106700 -22.980566 -22.980566 -0.019933705 -0.038985311 0.0090247638 -0.029840566 -22.980566 0 1106800 -22.980566 -22.980566 0.0010039401 -0.0044826889 -0.0050461443 0.012540653 -22.980566 0 1106900 -22.980566 -22.980566 -1.78803e-05 -4.4926213e-05 5.3156706e-05 -6.1871392e-05 -22.980566 0 1106908 -22.980566 -22.980566 2.5340019e-06 1.3752856e-05 -7.6092981e-06 1.4584475e-06 -22.980566 0 Loop time of 1.74018 on 1 procs for 713 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.979774469 -22.9805662781 -22.9805662781 Force two-norm initial, final = 0.177295 6.00479e-07 Force max component initial, final = 0.166997 1.38396e-07 Final line search alpha, max atom move = 0.5 6.9198e-08 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4926 | 1.4926 | 1.4926 | 0.0 | 85.77 Neigh | 0.037484 | 0.037484 | 0.037484 | 0.0 | 2.15 Comm | 0.04838 | 0.04838 | 0.04838 | 0.0 | 2.78 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.05 Other | | 0.1607 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 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 : 1106908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106908 -22.971227 -22.971227 46.803813 -17.767058 19.115204 139.06329 -22.971227 0 1107000 -22.971814 -22.971814 4.5577759 6.53315 6.3532797 0.78689811 -22.971814 0 1107100 -22.971815 -22.971815 -0.057345767 -0.040677888 -0.28012914 0.14876972 -22.971815 0 1107200 -22.971815 -22.971815 -0.0023531263 0.10989472 0.12075525 -0.23770935 -22.971815 0 1107300 -22.971815 -22.971815 -0.00041619846 -0.00090594816 -0.011141944 0.010799296 -22.971815 0 1107400 -22.971815 -22.971815 -0.0043517539 0.0027975597 -0.010800391 -0.0050524304 -22.971815 0 1107500 -22.971815 -22.971815 0.0067463772 0.0054984466 0.0072275393 0.0075131455 -22.971815 0 1107600 -22.971815 -22.971815 -0.0036882738 -0.0074226629 -0.0046740104 0.001031852 -22.971815 0 1107700 -22.971815 -22.971815 1.7321687e-05 0.00040258434 -0.00029691313 -5.3706147e-05 -22.971815 0 1107734 -22.971815 -22.971815 -4.57246e-05 -3.4003872e-05 -3.2547436e-05 -7.0622493e-05 -22.971815 0 Loop time of 1.84426 on 1 procs for 826 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 = -22.9712266351 -22.9718151134 -22.9718151134 Force two-norm initial, final = 0.152575 1.00013e-07 Force max component initial, final = 0.144115 7.31864e-08 Final line search alpha, max atom move = 1 7.31864e-08 Iterations, force evaluations = 826 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5364 | 1.5364 | 1.5364 | 0.0 | 83.31 Neigh | 0.023092 | 0.023092 | 0.023092 | 0.0 | 1.25 Comm | 0.089314 | 0.089314 | 0.089314 | 0.0 | 4.84 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.05 Other | | 0.1943 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 23 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107734 -22.964409 -22.964409 37.057703 -15.225 14.728069 111.67004 -22.964409 0 1107800 -22.964784 -22.964784 -0.46520751 -0.23276108 -0.084370836 -1.0784906 -22.964784 0 1107900 -22.964791 -22.964791 -0.45191882 -0.50019712 -0.81472265 -0.040836699 -22.964791 0 1108000 -22.964791 -22.964791 0.055049982 0.0095499073 0.074013495 0.081586544 -22.964791 0 1108100 -22.964791 -22.964791 -0.031292302 -0.043092795 -0.037627705 -0.013156407 -22.964791 0 1108200 -22.964791 -22.964791 -0.011897304 -0.032090887 -0.034309997 0.030708971 -22.964791 0 1108300 -22.964791 -22.964791 0.0080314781 -0.0014851974 -0.0063982812 0.031977913 -22.964791 0 1108400 -22.964791 -22.964791 0.004496545 0.0043337194 0.0026919735 0.0064639419 -22.964791 0 1108465 -22.964791 -22.964791 -8.2174368e-07 -1.4293326e-07 -8.0724789e-07 -1.5150499e-06 -22.964791 0 Loop time of 1.68552 on 1 procs for 731 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9644089265 -22.9647914211 -22.9647914211 Force two-norm initial, final = 0.122535 7.08101e-08 Force max component initial, final = 0.115762 1.47601e-08 Final line search alpha, max atom move = 0.5 7.38005e-09 Iterations, force evaluations = 731 1461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3951 | 1.3951 | 1.3951 | 0.0 | 82.77 Neigh | 0.034952 | 0.034952 | 0.034952 | 0.0 | 2.07 Comm | 0.045257 | 0.045257 | 0.045257 | 0.0 | 2.69 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.05 Other | | 0.2092 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 31 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 : 1108465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108465 -22.959376 -22.959376 27.840374 -10.777786 11.020243 83.278664 -22.959376 0 1108500 -22.959573 -22.959573 0.30427664 -2.8592281 5.2759001 -1.5038421 -22.959573 0 1108600 -22.959588 -22.959588 0.36658304 0.24997671 0.466725 0.38304742 -22.959588 0 1108700 -22.959588 -22.959588 0.11757617 0.13682601 0.088708733 0.12719376 -22.959588 0 1108800 -22.959588 -22.959588 0.0099468608 0.012568251 0.013634151 0.0036381797 -22.959588 0 1108860 -22.959588 -22.959588 2.350173e-06 -1.4818139e-05 -9.0099054e-06 3.0878564e-05 -22.959588 0 Loop time of 1.04734 on 1 procs for 395 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9593758955 -22.9595882516 -22.9595882516 Force two-norm initial, final = 0.091232 2.05906e-07 Force max component initial, final = 0.0863522 3.73734e-08 Final line search alpha, max atom move = 0.5 1.86867e-08 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85369 | 0.85369 | 0.85369 | 0.0 | 81.51 Neigh | 0.063338 | 0.063338 | 0.063338 | 0.0 | 6.05 Comm | 0.022668 | 0.022668 | 0.022668 | 0.0 | 2.16 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.04 Other | | 0.1071 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8113 ave 8113 max 8113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 19 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 : 1108860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108860 -22.956166 -22.956166 16.847596 -8.3889972 6.5310701 52.400715 -22.956166 0 1108900 -22.956249 -22.956249 -0.80688317 -0.25928156 -0.98326325 -1.1781047 -22.956249 0 1109000 -22.956253 -22.956253 -0.36922308 -0.4641438 -0.29176568 -0.35175975 -22.956253 0 1109100 -22.956253 -22.956253 0.00056694952 0.0062905546 -0.0020570681 -0.0025326379 -22.956253 0 1109200 -22.956253 -22.956253 2.5230188e-06 -8.9827623e-06 2.8912436e-09 1.6548927e-05 -22.956253 0 1109216 -22.956253 -22.956253 1.4111683e-06 1.5002222e-06 1.3756772e-06 1.3576055e-06 -22.956253 0 Loop time of 0.637112 on 1 procs for 356 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 = -22.9561660404 -22.9562526841 -22.9562526841 Force two-norm initial, final = 0.0576234 4.3193e-09 Force max component initial, final = 0.0543451 1.55611e-09 Final line search alpha, max atom move = 1 1.55611e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55041 | 0.55041 | 0.55041 | 0.0 | 86.39 Neigh | 0.0076952 | 0.0076952 | 0.0076952 | 0.0 | 1.21 Comm | 0.020002 | 0.020002 | 0.020002 | 0.0 | 3.14 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.06 Other | | 0.05849 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59600 ave 59600 max 59600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59600 Ave neighs/atom = 513.793 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 : 1109216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109216 -22.954777 -22.954777 8.2986325 -2.5873409 2.9886762 24.494562 -22.954777 0 1109300 -22.954794 -22.954794 -0.174227 0.40059305 0.18407893 -1.107353 -22.954794 0 1109400 -22.954795 -22.954795 0.014515069 -0.037403725 0.080583579 0.000365352 -22.954795 0 1109500 -22.954795 -22.954795 0.0076253009 -0.046395562 0.031050931 0.038220534 -22.954795 0 1109571 -22.954795 -22.954795 -1.3179965e-05 1.0229841e-05 -1.1738797e-05 -3.8030941e-05 -22.954795 0 Loop time of 0.907 on 1 procs for 355 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9547770049 -22.9547945954 -22.9547945954 Force two-norm initial, final = 0.0266407 1.16944e-06 Force max component initial, final = 0.0254065 2.58083e-07 Final line search alpha, max atom move = 0.5 1.29042e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76062 | 0.76062 | 0.76062 | 0.0 | 83.86 Neigh | 0.0056927 | 0.0056927 | 0.0056927 | 0.0 | 0.63 Comm | 0.050271 | 0.050271 | 0.050271 | 0.0 | 5.54 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.04 Other | | 0.08994 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59600 ave 59600 max 59600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59600 Ave neighs/atom = 513.793 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 : 1109571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109571 -22.955202 -22.955202 -2.7303437 0.61605636 -1.0609226 -7.7461649 -22.955202 0 1109600 -22.955204 -22.955204 -0.15732549 -0.18956059 -0.10159413 -0.18082174 -22.955204 0 1109700 -22.955204 -22.955204 0.0021760404 0.0037253059 0.0024852854 0.00031752989 -22.955204 0 1109800 -22.955204 -22.955204 -4.3938585e-05 -3.7553218e-05 9.9047262e-06 -0.00010416726 -22.955204 0 1109900 -22.955204 -22.955204 2.2153491e-06 -1.0546573e-05 7.1991254e-06 9.9934952e-06 -22.955204 0 1110000 -22.955204 -22.955204 -2.2168532e-07 1.7419067e-07 -8.2331821e-07 -1.5928406e-08 -22.955204 0 1110100 -22.955204 -22.955204 -9.7484559e-08 -2.5787452e-07 -1.7273431e-07 1.3815516e-07 -22.955204 0 1110200 -22.955204 -22.955204 -4.0879312e-09 -1.8095815e-08 3.1879451e-08 -2.604743e-08 -22.955204 0 1110201 -22.955204 -22.955204 4.6039399e-09 -3.1588492e-08 9.5187453e-09 3.5881566e-08 -22.955204 0 Loop time of 1.32828 on 1 procs for 630 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9552024752 -22.9552038715 -22.9552038715 Force two-norm initial, final = 0.00833982 5.13041e-11 Force max component initial, final = 0.00803504 3.72197e-11 Final line search alpha, max atom move = 1 3.72197e-11 Iterations, force evaluations = 630 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1237 | 1.1237 | 1.1237 | 0.0 | 84.60 Neigh | 0.0019362 | 0.0019362 | 0.0019362 | 0.0 | 0.15 Comm | 0.060351 | 0.060351 | 0.060351 | 0.0 | 4.54 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.05 Other | | 0.1414 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110201 -22.957447 -22.957447 -11.355634 5.423574 -4.4049411 -35.085536 -22.957447 0 1110300 -22.957485 -22.957485 -1.2430547 -1.7918091 -0.25545912 -1.6818959 -22.957485 0 1110400 -22.957486 -22.957486 -0.012988095 -0.29462771 -0.12842297 0.3840864 -22.957486 0 1110500 -22.957486 -22.957486 0.029217472 0.066003256 -0.13823121 0.15988037 -22.957486 0 1110600 -22.957486 -22.957486 0.00085085838 0.00010928489 0.0010413895 0.0014019008 -22.957486 0 1110700 -22.957486 -22.957486 0.00025199792 0.00022500101 0.00021433906 0.00031665367 -22.957486 0 1110706 -22.957486 -22.957486 4.5183719e-06 -2.1965725e-06 6.0665017e-05 -4.4913329e-05 -22.957486 0 Loop time of 1.00446 on 1 procs for 505 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 = -22.9574465545 -22.9574857565 -22.9574857565 Force two-norm initial, final = 0.038472 1.14048e-07 Force max component initial, final = 0.0363933 6.29214e-08 Final line search alpha, max atom move = 1 6.29214e-08 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83204 | 0.83204 | 0.83204 | 0.0 | 82.83 Neigh | 0.011189 | 0.011189 | 0.011189 | 0.0 | 1.11 Comm | 0.040069 | 0.040069 | 0.040069 | 0.0 | 3.99 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.012768 | 0.012768 | 0.012768 | 0.0 | 1.27 Other | | 0.1083 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 1110706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110706 -22.961505 -22.961505 -20.200178 8.7730896 -7.749889 -61.623733 -22.961505 0 1110800 -22.961631 -22.961631 1.1578496 1.4147774 0.71290277 1.3458687 -22.961631 0 1110900 -22.961633 -22.961633 0.030879338 0.071337227 0.018673702 0.0026270849 -22.961633 0 1111000 -22.961633 -22.961633 0.025123391 0.0082854455 0.033320073 0.033764654 -22.961633 0 1111100 -22.961633 -22.961633 0.00030909966 0.00026993061 0.00041170737 0.00024566099 -22.961633 0 1111200 -22.961633 -22.961633 4.375235e-05 0.00011565289 3.5622267e-05 -2.0018103e-05 -22.961633 0 1111300 -22.961633 -22.961633 8.2129664e-08 1.5704014e-07 1.6892626e-07 -7.9577405e-08 -22.961633 0 1111361 -22.961633 -22.961633 -6.4084465e-08 -6.5395062e-08 -6.0388619e-08 -6.6469715e-08 -22.961633 0 Loop time of 0.987631 on 1 procs for 655 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 = -22.961505202 -22.9616326609 -22.9616326609 Force two-norm initial, final = 0.0675783 1.18067e-10 Force max component initial, final = 0.0639153 6.89419e-11 Final line search alpha, max atom move = 1 6.89419e-11 Iterations, force evaluations = 655 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83446 | 0.83446 | 0.83446 | 0.0 | 84.49 Neigh | 0.013407 | 0.013407 | 0.013407 | 0.0 | 1.36 Comm | 0.034459 | 0.034459 | 0.034459 | 0.0 | 3.49 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.07 Other | | 0.1045 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 1111361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111361 -22.967361 -22.967361 -29.337934 11.085621 -11.407923 -87.691499 -22.967361 0 1111400 -22.967609 -22.967609 -2.1385153 -7.488933 6.415615 -5.342228 -22.967609 0 1111500 -22.967624 -22.967624 -0.19179207 0.5623543 -0.7865392 -0.3511913 -22.967624 0 1111600 -22.967624 -22.967624 0.073876411 -0.20216943 0.44698255 -0.023183881 -22.967624 0 1111700 -22.967624 -22.967624 -0.063946579 0.16917228 -0.3581082 -0.00290382 -22.967624 0 1111800 -22.967625 -22.967625 0.00075177991 0.0033974827 -0.0096589505 0.0085168075 -22.967625 0 1111900 -22.967625 -22.967625 -1.1689552e-06 -3.8500447e-06 -2.8618831e-06 3.2050621e-06 -22.967625 0 1112000 -22.967625 -22.967625 -2.7597232e-07 -3.5777819e-07 -1.9747842e-07 -2.7266033e-07 -22.967625 0 1112093 -22.967625 -22.967625 -4.7136201e-10 -2.683846e-10 -6.5444145e-10 -4.9125999e-10 -22.967625 0 Loop time of 2.2409 on 1 procs for 732 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 = -22.9673614939 -22.967624508 -22.967624508 Force two-norm initial, final = 0.096033 1.15472e-12 Force max component initial, final = 0.0909387 6.78541e-13 Final line search alpha, max atom move = 1 6.78541e-13 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9095 | 1.9095 | 1.9095 | 0.0 | 85.21 Neigh | 0.039229 | 0.039229 | 0.039229 | 0.0 | 1.75 Comm | 0.064069 | 0.064069 | 0.064069 | 0.0 | 2.86 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.04 Other | | 0.2271 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 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 : 1112093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112093 -22.974982 -22.974982 -36.619141 14.592652 -14.014195 -110.43588 -22.974982 0 1112100 -22.975278 -22.975278 -0.20167139 -4.7802614 4.0263569 0.14889036 -22.975278 0 1112200 -22.975413 -22.975413 0.29334341 -0.65178013 0.76482659 0.76698376 -22.975413 0 1112300 -22.975414 -22.975414 0.1778458 0.26351183 -0.016577393 0.28660297 -22.975414 0 1112400 -22.975414 -22.975414 -0.0020656544 -0.0083356434 0.0065532634 -0.0044145833 -22.975414 0 1112474 -22.975414 -22.975414 -6.9647822e-06 -7.3285564e-06 -4.8096368e-06 -8.7561535e-06 -22.975414 0 Loop time of 1.14467 on 1 procs for 381 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.974982401 -22.9754135808 -22.9754135808 Force two-norm initial, final = 0.121078 1.71461e-07 Force max component initial, final = 0.1145 3.82884e-08 Final line search alpha, max atom move = 0.5 1.91442e-08 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84993 | 0.84993 | 0.84993 | 0.0 | 74.25 Neigh | 0.06469 | 0.06469 | 0.06469 | 0.0 | 5.65 Comm | 0.07598 | 0.07598 | 0.07598 | 0.0 | 6.64 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.04 Other | | 0.1535 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 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 : 1112474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112474 -22.984229 -22.984229 -43.394105 18.127137 -17.070606 -131.23885 -22.984229 0 1112500 -22.984785 -22.984785 -0.53512803 -2.1106823 -3.2979819 3.8032801 -22.984785 0 1112600 -22.984846 -22.984846 -0.21699642 -2.0414048 0.50769662 0.88271888 -22.984846 0 1112700 -22.984847 -22.984847 0.39808 0.69496033 0.29230527 0.20697442 -22.984847 0 1112800 -22.984847 -22.984847 -0.13774766 -0.075235363 -0.0059640732 -0.33204356 -22.984847 0 1112900 -22.984847 -22.984847 -0.019229141 0.0073290109 -0.040206156 -0.024810277 -22.984847 0 1113000 -22.984847 -22.984847 1.4820821e-05 -5.7154051e-05 5.3168186e-05 4.8448328e-05 -22.984847 0 1113100 -22.984847 -22.984847 2.2285891e-06 9.9275766e-06 -3.238496e-06 -3.3133077e-09 -22.984847 0 1113128 -22.984847 -22.984847 4.5950471e-06 5.679442e-06 4.9949336e-06 3.1107658e-06 -22.984847 0 Loop time of 1.33093 on 1 procs for 654 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 = -22.9842291986 -22.9848474238 -22.9848474238 Force two-norm initial, final = 0.144033 8.76963e-09 Force max component initial, final = 0.136032 5.88454e-09 Final line search alpha, max atom move = 1 5.88454e-09 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0508 | 1.0508 | 1.0508 | 0.0 | 78.96 Neigh | 0.089795 | 0.089795 | 0.089795 | 0.0 | 6.75 Comm | 0.054782 | 0.054782 | 0.054782 | 0.0 | 4.12 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.06 Other | | 0.1346 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 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 : 1113128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113128 -22.994804 -22.994804 -48.948432 20.244756 -20.761739 -146.32831 -22.994804 0 1113200 -22.995576 -22.995576 -0.58858367 2.4609464 -6.9741468 2.7474493 -22.995576 0 1113300 -22.995588 -22.995588 -0.87816896 -0.19722578 0.84679203 -3.2840731 -22.995588 0 1113400 -22.995591 -22.995591 0.15658903 -0.50552345 1.0193949 -0.044104351 -22.995591 0 1113500 -22.995591 -22.995591 0.17920888 0.075261527 0.22901479 0.23335032 -22.995591 0 1113600 -22.995591 -22.995591 0.014068369 0.028232344 -0.023456555 0.037429318 -22.995591 0 1113700 -22.995591 -22.995591 0.00041555485 0.00023878943 0.00041611345 0.00059176166 -22.995591 0 1113800 -22.995591 -22.995591 1.1792252e-06 1.5321695e-06 7.6849209e-07 1.237014e-06 -22.995591 0 1113849 -22.995591 -22.995591 4.7917169e-08 6.2978767e-08 9.1266502e-08 -1.0493762e-08 -22.995591 0 Loop time of 1.33932 on 1 procs for 721 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9948040651 -22.9955912816 -22.9955912816 Force two-norm initial, final = 0.160873 7.69532e-10 Force max component initial, final = 0.151623 2.1349e-10 Final line search alpha, max atom move = 0.5 1.06745e-10 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1141 | 1.1141 | 1.1141 | 0.0 | 83.18 Neigh | 0.03588 | 0.03588 | 0.03588 | 0.0 | 2.68 Comm | 0.043924 | 0.043924 | 0.043924 | 0.0 | 3.28 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.06 Other | | 0.1444 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 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 : 1113849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113849 -23.006135 -23.006135 -51.946772 21.192114 -23.812252 -153.22018 -23.006135 0 1113900 -23.006968 -23.006968 -1.3190101 -2.3157762 -3.1241662 1.4829121 -23.006968 0 1114000 -23.007004 -23.007004 -0.14354322 -0.14211162 -0.9685359 0.68001787 -23.007004 0 1114100 -23.007004 -23.007004 -0.055609356 -0.4354958 0.3616014 -0.092933668 -23.007004 0 1114200 -23.007005 -23.007005 0.072371611 0.012467755 0.1237606 0.080886479 -23.007005 0 1114300 -23.007005 -23.007005 0.0014771768 0.0016015113 0.0064238351 -0.0035938159 -23.007005 0 1114400 -23.007005 -23.007005 1.1285904e-06 -6.9752021e-06 4.1312375e-06 6.2297357e-06 -23.007005 0 1114500 -23.007005 -23.007005 8.4709704e-07 1.0023139e-06 6.1776062e-07 9.2121659e-07 -23.007005 0 1114555 -23.007005 -23.007005 7.2841545e-08 7.9508423e-08 9.2733549e-08 4.6282663e-08 -23.007005 0 Loop time of 1.28923 on 1 procs for 706 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 = -23.0061347932 -23.0070045991 -23.0070045991 Force two-norm initial, final = 0.16876 1.35823e-10 Force max component initial, final = 0.158707 9.60261e-11 Final line search alpha, max atom move = 1 9.60261e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0542 | 1.0542 | 1.0542 | 0.0 | 81.77 Neigh | 0.023767 | 0.023767 | 0.023767 | 0.0 | 1.84 Comm | 0.042554 | 0.042554 | 0.042554 | 0.0 | 3.30 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.06 Other | | 0.1676 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 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 : 1114555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114555 -23.017149 -23.017149 -48.87242 22.727759 -24.874697 -144.47032 -23.017149 0 1114600 -23.017915 -23.017915 2.7495871 -5.9184979 0.86630066 13.300959 -23.017915 0 1114700 -23.017938 -23.017938 0.017555544 -0.040504801 0.036468446 0.056702987 -23.017938 0 1114800 -23.017938 -23.017938 0.068212537 0.060869754 0.092104234 0.051663623 -23.017938 0 1114900 -23.017938 -23.017938 0.0025808108 0.002980078 -0.0075997987 0.012362153 -23.017938 0 1115000 -23.017938 -23.017938 -1.8775492e-05 -3.4721711e-05 -8.000043e-06 -1.3604721e-05 -23.017938 0 1115100 -23.017938 -23.017938 8.4796034e-06 -1.2154089e-05 -1.7646575e-05 5.5239474e-05 -23.017938 0 1115200 -23.017938 -23.017938 4.4092025e-06 9.8885148e-06 2.4647104e-06 8.7438244e-07 -23.017938 0 1115270 -23.017938 -23.017938 1.8214441e-08 -2.1132993e-09 5.7223256e-08 -4.6663315e-10 -23.017938 0 Loop time of 1.31744 on 1 procs for 715 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0171486807 -23.0179377611 -23.0179377611 Force two-norm initial, final = 0.160035 1.8556e-10 Force max component initial, final = 0.149589 5.9236e-11 Final line search alpha, max atom move = 0.5 2.9618e-11 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.104 | 1.104 | 1.104 | 0.0 | 83.80 Neigh | 0.0228 | 0.0228 | 0.0228 | 0.0 | 1.73 Comm | 0.059404 | 0.059404 | 0.059404 | 0.0 | 4.51 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.06 Other | | 0.1301 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 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 : 1115270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115270 -23.026199 -23.026199 -40.188358 22.018269 -24.599307 -117.98404 -23.026199 0 1115300 -23.026677 -23.026677 1.6261273 -0.24246464 6.09285 -0.97200328 -23.026677 0 1115400 -23.026715 -23.026715 0.083988346 0.32441672 0.0051895229 -0.077641208 -23.026715 0 1115500 -23.026715 -23.026715 0.019308702 0.0029559535 0.039889987 0.015080166 -23.026715 0 1115600 -23.026715 -23.026715 0.0014857116 0.0019218391 0.0016321889 0.00090310681 -23.026715 0 1115700 -23.026715 -23.026715 0.00036260158 0.0007121358 -0.00052410704 0.00089977599 -23.026715 0 1115800 -23.026715 -23.026715 0.00012568316 -8.4320125e-05 0.00017619546 0.00028517414 -23.026715 0 1115900 -23.026715 -23.026715 4.1907237e-05 -6.4607697e-05 0.00029772628 -0.00010739687 -23.026715 0 1115976 -23.026715 -23.026715 -1.1354805e-06 -4.5683047e-06 -2.0208876e-06 3.1827509e-06 -23.026715 0 Loop time of 1.37033 on 1 procs for 706 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0261988615 -23.0267154391 -23.0267154391 Force two-norm initial, final = 0.131971 1.57918e-07 Force max component initial, final = 0.122123 3.42284e-08 Final line search alpha, max atom move = 0.5 1.71142e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1139 | 1.1139 | 1.1139 | 0.0 | 81.29 Neigh | 0.053577 | 0.053577 | 0.053577 | 0.0 | 3.91 Comm | 0.06002 | 0.06002 | 0.06002 | 0.0 | 4.38 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.06 Other | | 0.1418 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 1115976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115976 -23.031183 -23.031183 -21.235764 21.141778 -21.910194 -62.938878 -23.031183 0 1116000 -23.031315 -23.031315 -3.7398903 -7.9940684 -4.5757491 1.3501465 -23.031315 0 1116100 -23.031332 -23.031332 0.21063452 -0.16994403 0.67072182 0.13112578 -23.031332 0 1116200 -23.031332 -23.031332 0.16137527 -0.00050098921 0.1193628 0.36526399 -23.031332 0 1116300 -23.031332 -23.031332 0.026092873 -0.01429225 0.10154613 -0.0089752632 -23.031332 0 1116400 -23.031332 -23.031332 0.0018989105 -0.0079370078 0.027749301 -0.014115561 -23.031332 0 1116492 -23.031332 -23.031332 6.373433e-05 3.1568375e-05 4.2555304e-05 0.00011707931 -23.031332 0 Loop time of 0.874215 on 1 procs for 516 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 = -23.0311825881 -23.0313318138 -23.0313318138 Force two-norm initial, final = 0.0750331 2.38808e-07 Force max component initial, final = 0.0651294 1.21159e-07 Final line search alpha, max atom move = 1 1.21159e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73578 | 0.73578 | 0.73578 | 0.0 | 84.17 Neigh | 0.009191 | 0.009191 | 0.009191 | 0.0 | 1.05 Comm | 0.032546 | 0.032546 | 0.032546 | 0.0 | 3.72 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.07 Other | | 0.09594 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 1116492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116492 -23.030229 -23.030229 5.2384933 18.544408 -16.686316 13.857388 -23.030229 0 1116500 -23.030235 -23.030235 -1.6365572 -2.3479169 -5.6061013 3.0443464 -23.030235 0 1116600 -23.030237 -23.030237 0.022046129 0.035892603 -0.0070132478 0.037259031 -23.030237 0 1116700 -23.030237 -23.030237 0.00019057358 0.00050660563 -0.0011810067 0.0012461218 -23.030237 0 1116800 -23.030237 -23.030237 -2.0464073e-05 9.0697238e-05 -3.5487618e-05 -0.00011660184 -23.030237 0 1116872 -23.030237 -23.030237 -4.5718811e-07 -5.3851719e-07 -4.5225726e-07 -3.8078987e-07 -23.030237 0 Loop time of 1.03774 on 1 procs for 380 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0302290717 -23.030237013 -23.030237013 Force two-norm initial, final = 0.0298492 2.92797e-09 Force max component initial, final = 0.0191872 5.57165e-10 Final line search alpha, max atom move = 0.5 2.78582e-10 Iterations, force evaluations = 380 759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90144 | 0.90144 | 0.90144 | 0.0 | 86.87 Neigh | 0.0018032 | 0.0018032 | 0.0018032 | 0.0 | 0.17 Comm | 0.040451 | 0.040451 | 0.040451 | 0.0 | 3.90 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.05 Other | | 0.09343 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 1116872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116872 -23.022916 -23.022916 34.787281 12.668149 -7.642208 99.335903 -23.022916 0 1116900 -23.023224 -23.023224 -2.1826869 -4.920275 -1.1679185 -0.45986724 -23.023224 0 1117000 -23.023249 -23.023249 -0.20830031 0.25548195 -0.19407372 -0.68630916 -23.023249 0 1117100 -23.023249 -23.023249 0.024775179 0.049059322 0.086155746 -0.06088953 -23.023249 0 1117200 -23.023249 -23.023249 0.0027272104 -0.0037448521 0.011915719 1.0764308e-05 -23.023249 0 1117300 -23.023249 -23.023249 0.00013716048 5.0954564e-05 9.7012969e-05 0.00026351391 -23.023249 0 1117312 -23.023249 -23.023249 0.00021279657 0.00024473293 0.00015090135 0.00024275543 -23.023249 0 Loop time of 1.05989 on 1 procs for 440 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 = -23.0229159645 -23.0232492789 -23.0232492789 Force two-norm initial, final = 0.108614 3.96165e-07 Force max component initial, final = 0.102783 2.53285e-07 Final line search alpha, max atom move = 1 2.53285e-07 Iterations, force evaluations = 440 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7967 | 0.7967 | 0.7967 | 0.0 | 75.17 Neigh | 0.12176 | 0.12176 | 0.12176 | 0.0 | 11.49 Comm | 0.034879 | 0.034879 | 0.034879 | 0.0 | 3.29 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.05 Other | | 0.1059 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117312 -23.010742 -23.010742 60.174416 6.5774163 0.57900942 173.36682 -23.010742 0 1117400 -23.011693 -23.011693 -0.98535299 -2.5225677 -1.8331168 1.3996256 -23.011693 0 1117500 -23.011698 -23.011698 0.0080488481 0.207737 -0.63180558 0.44821512 -23.011698 0 1117600 -23.011698 -23.011698 0.035481763 0.13993787 0.070687328 -0.10417991 -23.011698 0 1117700 -23.011698 -23.011698 0.0016263404 0.0016755869 -0.0014709494 0.0046743837 -23.011698 0 1117800 -23.011698 -23.011698 0.00029211645 0.0003021662 0.00043999246 0.00013419069 -23.011698 0 1117900 -23.011698 -23.011698 8.2667476e-06 3.394404e-06 1.2220307e-05 9.1855324e-06 -23.011698 0 1118000 -23.011698 -23.011698 6.8262169e-07 4.5520307e-07 6.4751376e-07 9.4514823e-07 -23.011698 0 1118100 -23.011698 -23.011698 9.296074e-09 1.3665423e-08 1.2531344e-08 1.6914548e-09 -23.011698 0 1118127 -23.011698 -23.011698 -2.0914881e-09 5.7877665e-11 -7.6268896e-09 1.2945477e-09 -23.011698 0 Loop time of 1.7576 on 1 procs for 815 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 = -23.010741908 -23.0116978741 -23.0116978741 Force two-norm initial, final = 0.187674 9.03061e-12 Force max component initial, final = 0.17942 7.89584e-12 Final line search alpha, max atom move = 1 7.89584e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4356 | 1.4356 | 1.4356 | 0.0 | 81.68 Neigh | 0.031287 | 0.031287 | 0.031287 | 0.0 | 1.78 Comm | 0.073058 | 0.073058 | 0.073058 | 0.0 | 4.16 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.05 Other | | 0.2165 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118127 -22.99618 -22.99618 73.573273 -3.5349129 5.6997888 218.55494 -22.99618 0 1118200 -22.997619 -22.997619 -2.4111031 -5.1674512 -2.9990104 0.93315224 -22.997619 0 1118300 -22.997642 -22.997642 0.37205389 0.16352835 0.62720243 0.3254309 -22.997642 0 1118400 -22.997642 -22.997642 0.11084897 -0.3556186 0.55469853 0.13346696 -22.997642 0 1118500 -22.997642 -22.997642 -0.023835539 0.28898958 -0.13414999 -0.2263462 -22.997642 0 1118600 -22.997642 -22.997642 -0.010037994 0.01547956 -0.017020527 -0.028573015 -22.997642 0 1118700 -22.997642 -22.997642 -0.00021884687 -0.00022538823 -0.0003652016 -6.5950765e-05 -22.997642 0 1118800 -22.997642 -22.997642 5.5036276e-06 -3.7570881e-07 2.0134076e-06 1.4873184e-05 -22.997642 0 1118900 -22.997642 -22.997642 -1.9022264e-05 -3.5062484e-05 -7.001997e-06 -1.500231e-05 -22.997642 0 1119000 -22.997642 -22.997642 1.752558e-05 1.3493785e-05 3.221895e-05 6.864004e-06 -22.997642 0 1119004 -22.997642 -22.997642 1.0359121e-05 -1.9344951e-06 2.8406731e-05 4.6051267e-06 -22.997642 0 Loop time of 1.78837 on 1 procs for 877 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 = -22.9961802038 -22.9976423228 -22.9976423228 Force two-norm initial, final = 0.236507 3.03831e-08 Force max component initial, final = 0.226267 2.94205e-08 Final line search alpha, max atom move = 1 2.94205e-08 Iterations, force evaluations = 877 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4672 | 1.4672 | 1.4672 | 0.0 | 82.04 Neigh | 0.055874 | 0.055874 | 0.055874 | 0.0 | 3.12 Comm | 0.069993 | 0.069993 | 0.069993 | 0.0 | 3.91 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.05 Other | | 0.1941 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 1119004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119004 -22.981249 -22.981249 79.980415 -7.1979975 8.8219738 238.31727 -22.981249 0 1119100 -22.982911 -22.982911 0.31456647 7.5748637 -5.147173 -1.4839912 -22.982911 0 1119200 -22.982919 -22.982919 -0.06176861 0.014763401 -0.0055352293 -0.194534 -22.982919 0 1119300 -22.982919 -22.982919 -0.052728445 -0.11284971 0.0051765376 -0.05051216 -22.982919 0 1119400 -22.982919 -22.982919 -0.0017330871 -0.0001886234 0.00360166 -0.008612298 -22.982919 0 1119500 -22.982919 -22.982919 -0.00032228458 -0.00029629012 0.00038259694 -0.0010531606 -22.982919 0 1119600 -22.982919 -22.982919 -3.1988276e-06 -3.9397701e-06 -2.7816246e-06 -2.8750881e-06 -22.982919 0 1119700 -22.982919 -22.982919 6.6737943e-09 -7.1183865e-09 -2.0377769e-09 2.9177546e-08 -22.982919 0 1119721 -22.982919 -22.982919 1.0088257e-09 -1.8261419e-09 4.4555518e-09 3.9706721e-10 -22.982919 0 Loop time of 1.22781 on 1 procs for 717 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9812488295 -22.9829188123 -22.9829188123 Force two-norm initial, final = 0.257746 4.26479e-11 Force max component initial, final = 0.246835 1.27784e-11 Final line search alpha, max atom move = 0.5 6.38919e-12 Iterations, force evaluations = 717 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0087 | 1.0087 | 1.0087 | 0.0 | 82.16 Neigh | 0.044448 | 0.044448 | 0.044448 | 0.0 | 3.62 Comm | 0.052717 | 0.052717 | 0.052717 | 0.0 | 4.29 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.06 Other | | 0.121 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 41 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 : 1119721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119721 -22.967198 -22.967198 77.029871 -12.115672 9.7948291 233.41046 -22.967198 0 1119800 -22.968769 -22.968769 0.53892297 10.206785 -3.4622952 -5.127721 -22.968769 0 1119900 -22.96878 -22.96878 -0.027076771 -0.54570992 0.62089322 -0.15641362 -22.96878 0 1120000 -22.96878 -22.96878 -0.014493213 -0.15021498 -0.040071866 0.1468072 -22.96878 0 1120100 -22.96878 -22.96878 -0.00042901213 0.0099131443 -0.020239366 0.0090391858 -22.96878 0 1120200 -22.96878 -22.96878 -7.1378362e-07 1.1055099e-05 -9.2581098e-06 -3.9383402e-06 -22.96878 0 1120235 -22.96878 -22.96878 8.4025053e-06 1.1809566e-05 5.1568682e-06 8.2410819e-06 -22.96878 0 Loop time of 1.06111 on 1 procs for 514 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 = -22.9671979012 -22.9687798153 -22.9687798153 Force two-norm initial, final = 0.252589 1.6598e-08 Force max component initial, final = 0.241871 1.2245e-08 Final line search alpha, max atom move = 1 1.2245e-08 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89373 | 0.89373 | 0.89373 | 0.0 | 84.23 Neigh | 0.042974 | 0.042974 | 0.042974 | 0.0 | 4.05 Comm | 0.030143 | 0.030143 | 0.030143 | 0.0 | 2.84 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.05 Other | | 0.09359 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59638 ave 59638 max 59638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59638 Ave neighs/atom = 514.121 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 : 1120235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120235 -22.974422 -22.974422 -28.293731 -6.162926 6.7812253 -85.499494 -22.974422 0 1120300 -22.974671 -22.974671 -0.12950027 0.76656814 -0.60352166 -0.55154728 -22.974671 0 1120400 -22.974675 -22.974675 -0.035766781 0.026597894 -0.026980745 -0.10691749 -22.974675 0 1120500 -22.974676 -22.974676 -0.020406124 -0.040932863 -0.042659997 0.022374487 -22.974676 0 1120600 -22.974676 -22.974676 -0.18048503 -0.10401545 -0.14914339 -0.28829623 -22.974676 0 1120700 -22.974676 -22.974676 -0.0078277088 0.0089811872 -0.014546462 -0.017917852 -22.974676 0 1120800 -22.974676 -22.974676 -0.00036577579 -0.00018663745 -8.3465561e-05 -0.00082722437 -22.974676 0 1120900 -22.974676 -22.974676 -0.00019489558 -0.00029881751 7.2717352e-05 -0.00035858658 -22.974676 0 1120965 -22.974676 -22.974676 -4.027652e-06 5.1404495e-07 -8.6828273e-06 -3.9141736e-06 -22.974676 0 Loop time of 1.40962 on 1 procs for 730 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9744222828 -22.9746756842 -22.9746756842 Force two-norm initial, final = 0.092778 1.75772e-08 Force max component initial, final = 0.0886423 8.99989e-09 Final line search alpha, max atom move = 0.5 4.49994e-09 Iterations, force evaluations = 730 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1946 | 1.1946 | 1.1946 | 0.0 | 84.75 Neigh | 0.029245 | 0.029245 | 0.029245 | 0.0 | 2.07 Comm | 0.038726 | 0.038726 | 0.038726 | 0.0 | 2.75 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.02 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.05 Other | | 0.146 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59694 ave 59694 max 59694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59694 Ave neighs/atom = 514.603 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 : 1120965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120965 -22.960669 -22.960669 70.021018 -15.202316 11.996059 213.26931 -22.960669 0 1121000 -22.961896 -22.961896 -7.9709752 -0.009999908 -13.650039 -10.252887 -22.961896 0 1121100 -22.961971 -22.961971 -0.40470561 0.44736723 -0.94699067 -0.71449338 -22.961971 0 1121200 -22.961972 -22.961972 0.23880938 0.34555056 0.021576212 0.34930136 -22.961972 0 1121300 -22.961972 -22.961972 0.040301201 0.064993464 -0.17975812 0.23566826 -22.961972 0 1121400 -22.961972 -22.961972 -0.00085891472 0.070899181 -0.033915123 -0.039560802 -22.961972 0 1121500 -22.961972 -22.961972 0.0027570847 0.023472953 -0.034265809 0.01906411 -22.961972 0 1121600 -22.961972 -22.961972 -0.00098638089 0.0010659919 -0.0014842371 -0.0025408975 -22.961972 0 1121700 -22.961972 -22.961972 0.0030578637 8.8969881e-05 0.0026761075 0.0064085138 -22.961972 0 1121800 -22.961972 -22.961972 -1.3088611e-05 1.1989183e-05 7.631946e-05 -0.00012757447 -22.961972 0 1121900 -22.961972 -22.961972 -2.6770459e-08 -6.8434967e-08 -6.6199977e-08 5.4323567e-08 -22.961972 0 1121934 -22.961972 -22.961972 1.1707233e-09 1.2380108e-09 3.4259955e-10 1.9315594e-09 -22.961972 0 Loop time of 1.94565 on 1 procs for 969 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 = -22.9606693742 -22.9619719524 -22.9619719524 Force two-norm initial, final = 0.230935 2.47991e-12 Force max component initial, final = 0.221062 2.00207e-12 Final line search alpha, max atom move = 1 2.00207e-12 Iterations, force evaluations = 969 1937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5364 | 1.5364 | 1.5364 | 0.0 | 78.97 Neigh | 0.056021 | 0.056021 | 0.056021 | 0.0 | 2.88 Comm | 0.11421 | 0.11421 | 0.11421 | 0.0 | 5.87 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.01 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.05 Other | | 0.2377 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59672 ave 59672 max 59672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59672 Ave neighs/atom = 514.414 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 : 1121934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121934 -22.949826 -22.949826 60.71535 -15.686968 11.211918 186.6211 -22.949826 0 1122000 -22.950834 -22.950834 -3.5271831 -2.0360002 -6.0916059 -2.4539432 -22.950834 0 1122100 -22.950846 -22.950846 -0.035915698 0.04316277 -0.077016275 -0.07389359 -22.950846 0 1122200 -22.950846 -22.950846 0.0018331645 0.018597915 0.013742319 -0.02684074 -22.950846 0 1122300 -22.950846 -22.950846 -0.0011991993 0.001279065 0.0018960883 -0.0067727511 -22.950846 0 1122316 -22.950846 -22.950846 -0.0093849516 -0.0094875555 -0.0077930899 -0.010874209 -22.950846 0 Loop time of 0.867063 on 1 procs for 382 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 = -22.9498264937 -22.9508457146 -22.9508457146 Force two-norm initial, final = 0.202415 1.70647e-05 Force max component initial, final = 0.193529 1.12765e-05 Final line search alpha, max atom move = 1 1.12765e-05 Iterations, force evaluations = 382 763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71757 | 0.71757 | 0.71757 | 0.0 | 82.76 Neigh | 0.035376 | 0.035376 | 0.035376 | 0.0 | 4.08 Comm | 0.022199 | 0.022199 | 0.022199 | 0.0 | 2.56 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.05 Other | | 0.0914 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59641 ave 59641 max 59641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59641 Ave neighs/atom = 514.147 Neighbor list builds = 31 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122316 -22.940758 -22.940758 51.57962 -14.77914 9.2963765 160.22162 -22.940758 0 1122400 -22.941491 -22.941491 1.3891969 3.1299994 -7.7606536 8.7982449 -22.941491 0 1122500 -22.941498 -22.941498 -0.69428984 0.23389806 -1.1102109 -1.2065567 -22.941498 0 1122600 -22.941499 -22.941499 0.68543288 0.51815854 -0.17870976 1.7168499 -22.941499 0 1122700 -22.941499 -22.941499 0.13906841 0.17596419 0.10343737 0.13780367 -22.941499 0 1122800 -22.941499 -22.941499 0.010405927 0.01822659 0.007283603 0.0057075881 -22.941499 0 1122900 -22.941499 -22.941499 4.2744472e-05 1.4670303e-05 3.5472642e-05 7.8090469e-05 -22.941499 0 1123000 -22.941499 -22.941499 1.6168617e-05 -3.0848123e-05 0.00013201234 -5.2658363e-05 -22.941499 0 1123100 -22.941499 -22.941499 -6.3960789e-08 1.5405946e-07 -2.5853698e-08 -3.2008813e-07 -22.941499 0 1123147 -22.941499 -22.941499 1.108862e-07 1.9822555e-07 -2.6386519e-07 3.9829824e-07 -22.941499 0 Loop time of 1.42846 on 1 procs for 831 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 = -22.9407583933 -22.9414991974 -22.9414991974 Force two-norm initial, final = 0.173662 5.43368e-10 Force max component initial, final = 0.166221 4.13207e-10 Final line search alpha, max atom move = 1 4.13207e-10 Iterations, force evaluations = 831 1661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2091 | 1.2091 | 1.2091 | 0.0 | 84.64 Neigh | 0.031938 | 0.031938 | 0.031938 | 0.0 | 2.24 Comm | 0.044658 | 0.044658 | 0.044658 | 0.0 | 3.13 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.06 Other | | 0.1417 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59599 ave 59599 max 59599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59599 Ave neighs/atom = 513.784 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 : 1123147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123147 -22.933479 -22.933479 40.998531 -12.54522 7.2848453 128.25597 -22.933479 0 1123200 -22.933954 -22.933954 0.43254388 0.36597583 0.47420279 0.45745302 -22.933954 0 1123300 -22.933965 -22.933965 -0.020721027 -0.11611633 0.082264704 -0.028311456 -22.933965 0 1123400 -22.933965 -22.933965 0.045198998 -0.013597605 0.14245469 0.0067399061 -22.933965 0 1123500 -22.933965 -22.933965 -0.031902801 -0.017671799 0.027318625 -0.10535523 -22.933965 0 1123600 -22.933965 -22.933965 0.00037479842 0.00079565281 0.00068512238 -0.00035637993 -22.933965 0 1123700 -22.933965 -22.933965 1.953574e-05 -0.00062043257 -4.0190005e-05 0.00071922979 -22.933965 0 1123800 -22.933965 -22.933965 -7.643987e-05 0.00011666424 -8.0182487e-05 -0.00026580137 -22.933965 0 1123900 -22.933965 -22.933965 4.3405543e-05 1.6994096e-05 1.2658779e-05 0.00010056376 -22.933965 0 1124000 -22.933965 -22.933965 -1.3176969e-06 -1.0737671e-06 -4.5493012e-07 -2.4243935e-06 -22.933965 0 1124100 -22.933965 -22.933965 2.2602915e-07 2.2106309e-07 2.3779624e-07 2.1922813e-07 -22.933965 0 1124200 -22.933965 -22.933965 3.8203271e-10 -7.0855788e-10 5.8045301e-10 1.274203e-09 -22.933965 0 1124207 -22.933965 -22.933965 -8.6191301e-10 -1.1819292e-09 -6.3650283e-10 -7.6730699e-10 -22.933965 0 Loop time of 2.06266 on 1 procs for 1060 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 = -22.9334790925 -22.9339651959 -22.9339651959 Force two-norm initial, final = 0.139121 2.36397e-12 Force max component initial, final = 0.133106 1.22703e-12 Final line search alpha, max atom move = 1 1.22703e-12 Iterations, force evaluations = 1060 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6768 | 1.6768 | 1.6768 | 0.0 | 81.29 Neigh | 0.018173 | 0.018173 | 0.018173 | 0.0 | 0.88 Comm | 0.097341 | 0.097341 | 0.097341 | 0.0 | 4.72 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.01 Modify | 0.0011868 | 0.0011868 | 0.0011868 | 0.0 | 0.06 Other | | 0.2689 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59608 ave 59608 max 59608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59608 Ave neighs/atom = 513.862 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 : 1124207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124207 -22.927955 -22.927955 30.996854 -9.8131928 5.3462885 97.457467 -22.927955 0 1124300 -22.928238 -22.928238 -0.21337332 -0.023968937 0.90272403 -1.5188751 -22.928238 0 1124400 -22.928239 -22.928239 0.18798733 0.12975293 0.057168684 0.37704037 -22.928239 0 1124500 -22.928239 -22.928239 -0.019156371 0.059806818 0.12769663 -0.24497256 -22.928239 0 1124600 -22.928239 -22.928239 0.00061472141 -0.0049284954 -0.010147211 0.016919871 -22.928239 0 1124700 -22.928239 -22.928239 1.410124e-05 -2.4930852e-06 -1.57474e-05 6.0544205e-05 -22.928239 0 1124800 -22.928239 -22.928239 1.4897089e-05 2.1960129e-05 1.287807e-05 9.8530675e-06 -22.928239 0 1124900 -22.928239 -22.928239 1.2380221e-06 1.2230227e-06 1.4851843e-06 1.0058594e-06 -22.928239 0 1125000 -22.928239 -22.928239 -3.0320888e-09 -1.5697628e-08 4.2140511e-09 2.3873101e-09 -22.928239 0 1125097 -22.928239 -22.928239 -9.9396567e-10 7.159299e-10 -2.1843115e-09 -1.5135154e-09 -22.928239 0 Loop time of 1.61401 on 1 procs for 890 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 = -22.9279546141 -22.9282386875 -22.9282386875 Force two-norm initial, final = 0.105705 3.42866e-12 Force max component initial, final = 0.101173 2.26806e-12 Final line search alpha, max atom move = 1 2.26806e-12 Iterations, force evaluations = 890 1779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.35 | 1.35 | 1.35 | 0.0 | 83.64 Neigh | 0.01959 | 0.01959 | 0.01959 | 0.0 | 1.21 Comm | 0.047987 | 0.047987 | 0.047987 | 0.0 | 2.97 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 0.07 Other | | 0.1951 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59536 ave 59536 max 59536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59536 Ave neighs/atom = 513.241 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 : 1125097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125097 -22.924155 -22.924155 20.685565 -8.2742135 3.6317863 66.699123 -22.924155 0 1125100 -22.924172 -22.924172 23.405567 8.3017818 2.2594514 59.655469 -22.924172 0 1125200 -22.924289 -22.924289 0.43147164 0.85297942 0.38221703 0.059218475 -22.924289 0 1125300 -22.924289 -22.924289 0.3504958 0.78409404 0.70101145 -0.43361808 -22.924289 0 1125400 -22.92429 -22.92429 0.17260969 0.060575091 0.37993176 0.077322231 -22.92429 0 1125500 -22.92429 -22.92429 0.0032576555 -0.00075002676 -0.014424962 0.024947955 -22.92429 0 1125600 -22.92429 -22.92429 0.038259665 0.050564426 0.024250843 0.039963725 -22.92429 0 1125700 -22.92429 -22.92429 2.9055012e-05 -1.2725061e-05 0.00026121665 -0.00016132655 -22.92429 0 1125800 -22.92429 -22.92429 9.0749629e-06 3.1045027e-06 1.2147465e-05 1.1972921e-05 -22.92429 0 1125822 -22.92429 -22.92429 3.9054545e-07 -3.2161486e-06 1.7678224e-06 2.6199626e-06 -22.92429 0 Loop time of 1.44629 on 1 procs for 725 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 = -22.9241545139 -22.924289953 -22.924289953 Force two-norm initial, final = 0.0725173 9.03551e-09 Force max component initial, final = 0.0692578 3.34011e-09 Final line search alpha, max atom move = 1 3.34011e-09 Iterations, force evaluations = 725 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2508 | 1.2508 | 1.2508 | 0.0 | 86.49 Neigh | 0.014579 | 0.014579 | 0.014579 | 0.0 | 1.01 Comm | 0.038465 | 0.038465 | 0.038465 | 0.0 | 2.66 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.05 Other | | 0.1415 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59504 ave 59504 max 59504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59504 Ave neighs/atom = 512.966 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 : 1125822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125822 -22.922043 -22.922043 12.651637 -2.729517 2.469339 38.215088 -22.922043 0 1125900 -22.922086 -22.922086 0.27631357 -0.58952081 1.1036901 0.31477144 -22.922086 0 1126000 -22.922087 -22.922087 -0.04599237 -0.082333491 -0.018480234 -0.037163384 -22.922087 0 1126100 -22.922087 -22.922087 0.034894346 0.0026495092 0.065117476 0.036916052 -22.922087 0 1126200 -22.922087 -22.922087 -0.0057413136 -0.012287824 -0.0039028667 -0.00103325 -22.922087 0 1126300 -22.922087 -22.922087 5.7072763e-05 0.00015767215 -0.00023285621 0.00024640235 -22.922087 0 1126400 -22.922087 -22.922087 7.621041e-05 0.0002907061 -9.8158424e-06 -5.2259029e-05 -22.922087 0 1126499 -22.922087 -22.922087 1.416581e-05 8.0878126e-06 2.5860817e-05 8.5487988e-06 -22.922087 0 Loop time of 1.31438 on 1 procs for 677 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 = -22.922042973 -22.9220865737 -22.9220865737 Force two-norm initial, final = 0.0412977 3.01123e-08 Force max component initial, final = 0.0396873 2.68595e-08 Final line search alpha, max atom move = 1 2.68595e-08 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1421 | 1.1421 | 1.1421 | 0.0 | 86.89 Neigh | 0.0095601 | 0.0095601 | 0.0095601 | 0.0 | 0.73 Comm | 0.055729 | 0.055729 | 0.055729 | 0.0 | 4.24 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.06 Other | | 0.1061 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59512 ave 59512 max 59512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59512 Ave neighs/atom = 513.034 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 : 1126499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126499 -22.921601 -22.921601 2.2118231 -1.0455732 0.31034012 7.3707024 -22.921601 0 1126500 -22.921601 -22.921601 -1.5662117 -1.8837891 -1.5440296 -1.2708162 -22.921601 0 1126600 -22.921603 -22.921603 -0.02152019 0.012216196 0.00011555714 -0.076892322 -22.921603 0 1126700 -22.921603 -22.921603 -0.001746364 -0.002168597 -0.00025254754 -0.0028179476 -22.921603 0 1126800 -22.921603 -22.921603 -0.0011807804 -0.0014205224 -0.0019147946 -0.00020702427 -22.921603 0 1126900 -22.921603 -22.921603 -1.3678701e-06 -1.0384005e-05 -9.3638063e-06 1.56442e-05 -22.921603 0 1127000 -22.921603 -22.921603 -1.2241694e-06 -2.1673537e-06 -8.9067188e-07 -6.1448271e-07 -22.921603 0 1127004 -22.921603 -22.921603 -4.0679905e-08 8.3384105e-08 8.677298e-08 -2.921968e-07 -22.921603 0 Loop time of 1.08721 on 1 procs for 505 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 = -22.9216006671 -22.9216026233 -22.9216026233 Force two-norm initial, final = 0.00808197 7.15493e-10 Force max component initial, final = 0.0076554 3.03483e-10 Final line search alpha, max atom move = 1 3.03483e-10 Iterations, force evaluations = 505 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96172 | 0.96172 | 0.96172 | 0.0 | 88.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03226 | 0.03226 | 0.03226 | 0.0 | 2.97 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.05 Other | | 0.09256 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59461 ave 59461 max 59461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59461 Ave neighs/atom = 512.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127004 -22.922831 -22.922831 -5.8404637 2.8897326 -0.73405973 -19.677064 -22.922831 0 1127100 -22.922843 -22.922843 0.016523394 0.38384131 -0.16545169 -0.16881945 -22.922843 0 1127200 -22.922844 -22.922844 0.0033009665 0.028672828 0.017245887 -0.036015815 -22.922844 0 1127300 -22.922844 -22.922844 0.00035514879 0.00082012601 4.8168701e-05 0.00019715165 -22.922844 0 1127400 -22.922844 -22.922844 5.288484e-05 7.4901132e-05 -7.3444259e-05 0.00015719765 -22.922844 0 1127473 -22.922844 -22.922844 -7.4536387e-06 0.00030717266 4.9704546e-05 -0.00037923813 -22.922844 0 Loop time of 0.903946 on 1 procs for 469 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 = -22.9228309666 -22.9228435651 -22.9228435651 Force two-norm initial, final = 0.0214533 5.12649e-07 Force max component initial, final = 0.0204375 3.93894e-07 Final line search alpha, max atom move = 1 3.93894e-07 Iterations, force evaluations = 469 937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78003 | 0.78003 | 0.78003 | 0.0 | 86.29 Neigh | 0.0029809 | 0.0029809 | 0.0029809 | 0.0 | 0.33 Comm | 0.026923 | 0.026923 | 0.026923 | 0.0 | 2.98 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.06 Other | | 0.09336 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59501 ave 59501 max 59501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59501 Ave neighs/atom = 512.94 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127473 -22.925734 -22.925734 -14.916679 5.466739 -2.6280158 -47.588762 -22.925734 0 1127500 -22.925801 -22.925801 -1.2025032 -4.498658 -5.8066536 6.6978021 -22.925801 0 1127600 -22.925808 -22.925808 1.0292584 0.76130981 0.58418423 1.7422812 -22.925808 0 1127700 -22.925808 -22.925808 0.0601585 0.12696606 -0.049789096 0.10329853 -22.925808 0 1127800 -22.925808 -22.925808 -0.039488088 -0.016248233 -0.066774255 -0.035441778 -22.925808 0 1127898 -22.925808 -22.925808 -0.0014035596 -0.0013944701 -0.0014981874 -0.0013180213 -22.925808 0 Loop time of 0.848019 on 1 procs for 425 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 = -22.9257344705 -22.92580804 -22.92580804 Force two-norm initial, final = 0.0516674 3.82728e-06 Force max component initial, final = 0.0494254 1.55584e-06 Final line search alpha, max atom move = 1 1.55584e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72947 | 0.72947 | 0.72947 | 0.0 | 86.02 Neigh | 0.0074909 | 0.0074909 | 0.0074909 | 0.0 | 0.88 Comm | 0.024607 | 0.024607 | 0.024607 | 0.0 | 2.90 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.01 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.06 Other | | 0.08582 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 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 : 1127898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127898 -22.930338 -22.930338 -23.456672 7.8530575 -3.9051941 -74.317879 -22.930338 0 1127900 -22.930349 -22.930349 -11.536346 -17.557774 -15.97941 -1.0718532 -22.930349 0 1128000 -22.93052 -22.93052 -0.1139146 -1.105738 0.80592584 -0.041931684 -22.93052 0 1128100 -22.93052 -22.93052 -0.091730654 -0.25580789 0.36673892 -0.38612299 -22.93052 0 1128200 -22.930521 -22.930521 0.00087076824 -0.012064721 0.26636802 -0.25169099 -22.930521 0 1128300 -22.930521 -22.930521 0.055838693 0.10235372 -0.0035873279 0.068749686 -22.930521 0 1128400 -22.930521 -22.930521 0.0040748878 0.0060854344 0.0048513448 0.0012878842 -22.930521 0 1128500 -22.930521 -22.930521 7.9672566e-05 -0.00010873357 0.00013395472 0.00021379655 -22.930521 0 1128600 -22.930521 -22.930521 1.1575021e-05 5.1163106e-06 2.8679402e-05 9.2934903e-07 -22.930521 0 1128700 -22.930521 -22.930521 -2.0736734e-07 3.8664723e-07 -5.8647705e-07 -4.222722e-07 -22.930521 0 1128800 -22.930521 -22.930521 1.394991e-08 5.8520326e-09 3.043089e-08 5.5668071e-09 -22.930521 0 1128825 -22.930521 -22.930521 -2.5166892e-08 -5.3653184e-08 -3.4142288e-08 1.2294796e-08 -22.930521 0 Loop time of 2.13914 on 1 procs for 927 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 = -22.9303375264 -22.9305207024 -22.9305207024 Force two-norm initial, final = 0.0806127 6.85118e-11 Force max component initial, final = 0.0771769 5.57056e-11 Final line search alpha, max atom move = 1 5.57056e-11 Iterations, force evaluations = 927 1853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.744 | 1.744 | 1.744 | 0.0 | 81.53 Neigh | 0.021634 | 0.021634 | 0.021634 | 0.0 | 1.01 Comm | 0.14235 | 0.14235 | 0.14235 | 0.0 | 6.65 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.013362 | 0.013362 | 0.013362 | 0.0 | 0.62 Other | | 0.2175 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 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 : 1128825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128825 -22.93668 -22.93668 -32.18058 9.3479179 -5.6360347 -100.25362 -22.93668 0 1128900 -22.937017 -22.937017 0.44032552 -0.042959383 0.63478758 0.72914837 -22.937017 0 1129000 -22.93702 -22.93702 0.34325431 0.13745195 0.23103665 0.66127432 -22.93702 0 1129100 -22.93702 -22.93702 0.033878003 -0.10197452 0.29445764 -0.090849111 -22.93702 0 1129200 -22.93702 -22.93702 0.023883147 -0.088299301 0.094015443 0.065933299 -22.93702 0 1129224 -22.93702 -22.93702 0.0065660997 0.011335014 -0.0041645605 0.012527846 -22.93702 0 Loop time of 1.28497 on 1 procs for 399 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 = -22.9366798447 -22.9370202596 -22.9370202596 Force two-norm initial, final = 0.10866 1.978e-05 Force max component initial, final = 0.104091 1.30074e-05 Final line search alpha, max atom move = 1 1.30074e-05 Iterations, force evaluations = 399 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0225 | 1.0225 | 1.0225 | 0.0 | 79.58 Neigh | 0.048831 | 0.048831 | 0.048831 | 0.0 | 3.80 Comm | 0.039564 | 0.039564 | 0.039564 | 0.0 | 3.08 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.016079 | 0.016079 | 0.016079 | 0.0 | 1.25 Other | | 0.1579 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 1129224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129224 -22.944796 -22.944796 -40.65599 11.360163 -7.6233819 -125.70475 -22.944796 0 1129300 -22.945326 -22.945326 1.2463546 -0.57168644 -0.8764124 5.1871627 -22.945326 0 1129400 -22.945337 -22.945337 0.30690567 0.24353392 0.57871627 0.098466818 -22.945337 0 1129500 -22.945338 -22.945338 -0.036202773 -0.1154286 -0.41837959 0.42519987 -22.945338 0 1129600 -22.945338 -22.945338 0.23678829 0.70036932 0.55035436 -0.54035881 -22.945338 0 1129700 -22.945338 -22.945338 0.0015268952 -0.012806321 0.0062946575 0.011092349 -22.945338 0 1129800 -22.945338 -22.945338 -9.4075138e-05 -9.0780017e-05 -9.9340424e-05 -9.2104973e-05 -22.945338 0 1129900 -22.945338 -22.945338 3.2062386e-06 4.5018028e-05 -1.228993e-05 -2.3109383e-05 -22.945338 0 1130000 -22.945338 -22.945338 2.1056874e-06 3.502828e-06 1.2225092e-06 1.5917249e-06 -22.945338 0 1130015 -22.945338 -22.945338 3.4374346e-07 1.1237664e-06 3.9754341e-07 -4.9007946e-07 -22.945338 0 Loop time of 2.44258 on 1 procs for 791 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.944795507 -22.9453381935 -22.9453381935 Force two-norm initial, final = 0.13622 1.36855e-09 Force max component initial, final = 0.130482 1.16605e-09 Final line search alpha, max atom move = 1 1.16605e-09 Iterations, force evaluations = 791 1581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1516 | 2.1516 | 2.1516 | 0.0 | 88.09 Neigh | 0.02811 | 0.02811 | 0.02811 | 0.0 | 1.15 Comm | 0.058201 | 0.058201 | 0.058201 | 0.0 | 2.38 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.04 Other | | 0.2035 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 1130015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130015 -22.954687 -22.954687 -48.539263 12.052932 -8.6897166 -148.981 -22.954687 0 1130100 -22.955458 -22.955458 -7.0358723 -8.1251008 -4.3936608 -8.5888552 -22.955458 0 1130200 -22.955467 -22.955467 0.0047082906 -0.089923942 -0.059830942 0.16387976 -22.955467 0 1130300 -22.955467 -22.955467 0.016892471 -0.10259028 0.11464251 0.038625178 -22.955467 0 1130400 -22.955467 -22.955467 0.0096854234 -0.0095531339 0.0070159221 0.031593482 -22.955467 0 1130500 -22.955467 -22.955467 0.0083982831 0.010316242 0.006570268 0.0083083389 -22.955467 0 1130600 -22.955467 -22.955467 0.00076494099 0.0013430399 0.0019345197 -0.00098273663 -22.955467 0 1130700 -22.955467 -22.955467 -0.00018865777 0.00010100183 -1.9920375e-05 -0.00064705476 -22.955467 0 1130738 -22.955467 -22.955467 -9.2621064e-07 1.9380571e-07 -1.9012405e-06 -1.0711971e-06 -22.955467 0 Loop time of 2.73184 on 1 procs for 723 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9546872488 -22.9554665957 -22.9554665957 Force two-norm initial, final = 0.161334 1.14071e-07 Force max component initial, final = 0.154593 2.49535e-08 Final line search alpha, max atom move = 0.5 1.24767e-08 Iterations, force evaluations = 723 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2765 | 2.2765 | 2.2765 | 0.0 | 83.33 Neigh | 0.09359 | 0.09359 | 0.09359 | 0.0 | 3.43 Comm | 0.093718 | 0.093718 | 0.093718 | 0.0 | 3.43 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.04 Other | | 0.2668 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 1130738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130738 -22.966277 -22.966277 -54.891499 12.890157 -9.8215011 -167.74315 -22.966277 0 1130800 -22.967266 -22.967266 -2.6644639 -9.9794428 -2.8248118 4.8108628 -22.967266 0 1130900 -22.967294 -22.967294 0.036598475 -0.73433971 -0.016585805 0.86072094 -22.967294 0 1131000 -22.967294 -22.967294 -0.095278612 -0.095498225 -0.040471129 -0.14986648 -22.967294 0 1131100 -22.967294 -22.967294 -1.1679783e-06 -6.3475727e-05 3.6458327e-05 2.3513465e-05 -22.967294 0 1131200 -22.967294 -22.967294 -6.5107058e-06 2.7986247e-05 -3.9089965e-05 -8.4283992e-06 -22.967294 0 1131300 -22.967294 -22.967294 3.8265036e-06 -3.1678402e-07 7.0683494e-06 4.7279453e-06 -22.967294 0 1131400 -22.967294 -22.967294 -1.6964627e-07 -6.1105504e-07 2.1751244e-08 8.0364976e-08 -22.967294 0 1131414 -22.967294 -22.967294 -7.6597744e-08 -1.2104385e-07 -3.3990871e-08 -7.4758512e-08 -22.967294 0 Loop time of 2.57738 on 1 procs for 676 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 = -22.9662765402 -22.9672941681 -22.9672941681 Force two-norm initial, final = 0.181751 1.83316e-10 Force max component initial, final = 0.173994 1.25491e-10 Final line search alpha, max atom move = 1 1.25491e-10 Iterations, force evaluations = 676 1351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.129 | 2.129 | 2.129 | 0.0 | 82.60 Neigh | 0.062301 | 0.062301 | 0.062301 | 0.0 | 2.42 Comm | 0.071756 | 0.071756 | 0.071756 | 0.0 | 2.78 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.04 Other | | 0.3132 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 1131414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131414 -22.979299 -22.979299 -60.766216 11.905547 -10.098637 -184.10556 -22.979299 0 1131500 -22.98052 -22.98052 2.7734371 -4.4414996 6.3555853 6.4062254 -22.98052 0 1131600 -22.98053 -22.98053 0.95978385 0.9004179 0.29950974 1.6794239 -22.98053 0 1131700 -22.980532 -22.980532 -0.08729434 0.18099725 -0.86334862 0.42046835 -22.980532 0 1131800 -22.980533 -22.980533 -0.12244277 -0.30976776 0.069794994 -0.12735554 -22.980533 0 1131900 -22.980533 -22.980533 0.0092247983 0.012758921 0.0086235322 0.0062919415 -22.980533 0 1132000 -22.980533 -22.980533 -0.0034636992 -0.0046023634 -0.0036005689 -0.0021881653 -22.980533 0 1132100 -22.980533 -22.980533 4.7783573e-05 0.00086431343 1.6095357e-05 -0.00073705807 -22.980533 0 1132120 -22.980533 -22.980533 -2.0054182e-06 -1.60121e-06 1.3903204e-06 -5.8053651e-06 -22.980533 0 Loop time of 1.9662 on 1 procs for 706 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9792987051 -22.9805331085 -22.9805331085 Force two-norm initial, final = 0.199229 1.72216e-07 Force max component initial, final = 0.190883 3.46718e-08 Final line search alpha, max atom move = 0.5 1.73359e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6119 | 1.6119 | 1.6119 | 0.0 | 81.98 Neigh | 0.09485 | 0.09485 | 0.09485 | 0.0 | 4.82 Comm | 0.099478 | 0.099478 | 0.099478 | 0.0 | 5.06 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.04 Other | | 0.159 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 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 : 1132120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132120 -22.993214 -22.993214 -61.758173 10.944124 -9.5197782 -186.69887 -22.993214 0 1132200 -22.994509 -22.994509 -5.390628 -8.5934191 -13.627721 6.049256 -22.994509 0 1132300 -22.994542 -22.994542 -0.28417008 0.57601474 -1.3677075 -0.060817533 -22.994542 0 1132400 -22.994543 -22.994543 -0.39364421 -0.27571695 -0.83833996 -0.066875714 -22.994543 0 1132500 -22.994543 -22.994543 0.058287328 0.023749398 0.067221131 0.083891455 -22.994543 0 1132600 -22.994543 -22.994543 0.0094941302 0.0053012698 0.0088309076 0.014350213 -22.994543 0 1132700 -22.994543 -22.994543 0.00032623667 0.0027347781 0.0019058127 -0.0036618808 -22.994543 0 1132800 -22.994543 -22.994543 -0.0022329974 -0.0025604688 -0.0027794109 -0.0013591124 -22.994543 0 1132826 -22.994543 -22.994543 -1.8545308e-07 0.00014601976 -0.00011250383 -3.4072287e-05 -22.994543 0 Loop time of 1.49042 on 1 procs for 706 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9932138528 -22.9945431169 -22.9945431169 Force two-norm initial, final = 0.20229 5.95992e-07 Force max component initial, final = 0.193482 1.51235e-07 Final line search alpha, max atom move = 0.5 7.56177e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1953 | 1.1953 | 1.1953 | 0.0 | 80.20 Neigh | 0.07249 | 0.07249 | 0.07249 | 0.0 | 4.86 Comm | 0.043447 | 0.043447 | 0.043447 | 0.0 | 2.92 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.016415 | 0.016415 | 0.016415 | 0.0 | 1.10 Other | | 0.1626 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 66 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 : 1132826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132826 -23.006977 -23.006977 -59.797415 7.3045543 -7.4904002 -179.2064 -23.006977 0 1132900 -23.008182 -23.008182 -9.8056212 -14.663049 -2.5446969 -12.209118 -23.008182 0 1133000 -23.008209 -23.008209 0.025627226 -0.6168821 -0.32147443 1.0152382 -23.008209 0 1133100 -23.00821 -23.00821 -0.0024515375 0.59523392 0.046404147 -0.64899268 -23.00821 0 1133200 -23.00821 -23.00821 -0.13316406 -0.10182345 -0.15034862 -0.14732012 -23.00821 0 1133300 -23.00821 -23.00821 0.031001431 0.026617169 0.020000593 0.046386529 -23.00821 0 1133400 -23.00821 -23.00821 0.020525756 0.059740176 0.021959065 -0.020121974 -23.00821 0 1133500 -23.00821 -23.00821 -0.019017437 -0.023424989 -0.018831976 -0.014795347 -23.00821 0 1133600 -23.00821 -23.00821 -0.0018063822 -0.002828737 -0.00090556492 -0.0016848446 -23.00821 0 1133700 -23.00821 -23.00821 0.00026661529 0.00029727389 0.00016865216 0.00033391983 -23.00821 0 1133800 -23.00821 -23.00821 -1.5550054e-05 -1.6750409e-05 1.6644423e-06 -3.1564194e-05 -23.00821 0 1133883 -23.00821 -23.00821 1.5620516e-09 -1.3223292e-08 4.8644617e-08 -3.0735171e-08 -23.00821 0 Loop time of 3.07801 on 1 procs for 1057 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0069771125 -23.0082103257 -23.0082103257 Force two-norm initial, final = 0.194015 9.00359e-10 Force max component initial, final = 0.18563 1.72213e-10 Final line search alpha, max atom move = 0.5 8.61063e-11 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5783 | 2.5783 | 2.5783 | 0.0 | 83.77 Neigh | 0.13444 | 0.13444 | 0.13444 | 0.0 | 4.37 Comm | 0.084674 | 0.084674 | 0.084674 | 0.0 | 2.75 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.01 Modify | 0.0013707 | 0.0013707 | 0.0013707 | 0.0 | 0.04 Other | | 0.2789 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 1133883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133883 -23.018937 -23.018937 -52.750458 1.2222993 -5.6228437 -153.85083 -23.018937 0 1133900 -23.019706 -23.019706 -11.648759 -5.7786978 -4.7240224 -24.443556 -23.019706 0 1134000 -23.019825 -23.019825 -0.1545715 -1.9451846 0.74777037 0.73369974 -23.019825 0 1134100 -23.019826 -23.019826 0.029650043 0.41238108 -0.75329934 0.42986839 -23.019826 0 1134200 -23.019826 -23.019826 7.322216e-05 -0.0011718388 0.00043355972 0.00095794561 -23.019826 0 1134264 -23.019826 -23.019826 -5.6345845e-05 -9.3373324e-07 -2.7413554e-05 -0.00014069025 -23.019826 0 Loop time of 0.650513 on 1 procs for 381 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0189371728 -23.0198262487 -23.0198262487 Force two-norm initial, final = 0.166305 6.2063e-07 Force max component initial, final = 0.159297 1.54655e-07 Final line search alpha, max atom move = 0.5 7.73276e-08 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51278 | 0.51278 | 0.51278 | 0.0 | 78.83 Neigh | 0.048695 | 0.048695 | 0.048695 | 0.0 | 7.49 Comm | 0.024124 | 0.024124 | 0.024124 | 0.0 | 3.71 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.06 Other | | 0.0644 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 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 : 1134264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134264 -23.026978 -23.026978 -34.028217 -3.4233102 0.51191738 -99.173257 -23.026978 0 1134300 -23.02733 -23.02733 2.8379105 -0.84263316 0.84028606 8.5160785 -23.02733 0 1134400 -23.027348 -23.027348 -0.28333199 -0.29628844 -0.45619631 -0.097511232 -23.027348 0 1134500 -23.027349 -23.027349 -0.023091472 -0.0061956891 0.0053003962 -0.068379123 -23.027349 0 1134600 -23.027349 -23.027349 -0.00011559644 -0.00040286794 -0.00020880624 0.00026488486 -23.027349 0 1134700 -23.027349 -23.027349 -0.00012064513 -6.6234928e-05 -0.000544774 0.00024907353 -23.027349 0 1134800 -23.027349 -23.027349 -1.992816e-05 -2.8101209e-05 -3.986e-05 8.1767284e-06 -23.027349 0 1134900 -23.027349 -23.027349 -1.1799463e-06 -7.5631043e-07 -7.0719232e-07 -2.0763361e-06 -23.027349 0 1135000 -23.027349 -23.027349 1.4132588e-07 1.7479354e-07 9.3790953e-08 1.5539315e-07 -23.027349 0 1135044 -23.027349 -23.027349 -1.3227293e-08 -4.1162586e-09 -1.6453948e-08 -1.9111674e-08 -23.027349 0 Loop time of 1.86098 on 1 procs for 780 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 = -23.0269783647 -23.0273485206 -23.0273485206 Force two-norm initial, final = 0.107366 2.65286e-11 Force max component initial, final = 0.102646 1.97821e-11 Final line search alpha, max atom move = 1 1.97821e-11 Iterations, force evaluations = 780 1559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5476 | 1.5476 | 1.5476 | 0.0 | 83.16 Neigh | 0.035274 | 0.035274 | 0.035274 | 0.0 | 1.90 Comm | 0.10192 | 0.10192 | 0.10192 | 0.0 | 5.48 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.05 Other | | 0.175 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 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 : 1135044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135044 -23.029174 -23.029174 -9.0050151 -10.182679 7.8851343 -24.717501 -23.029174 0 1135100 -23.029196 -23.029196 0.033809918 -0.12491932 0.048427156 0.17792191 -23.029196 0 1135200 -23.029196 -23.029196 0.00039085767 0.0063520277 0.0018273643 -0.0070068189 -23.029196 0 1135300 -23.029196 -23.029196 -0.025962168 -0.023826732 -0.02440778 -0.029651992 -23.029196 0 1135400 -23.029196 -23.029196 -2.003488e-05 0.00021132745 0.00020270003 -0.00047413212 -23.029196 0 1135500 -23.029196 -23.029196 2.5828535e-05 0.00028442854 0.00017226901 -0.00037921194 -23.029196 0 1135600 -23.029196 -23.029196 3.6252752e-06 -0.00013583568 0.00011084303 3.5868478e-05 -23.029196 0 1135700 -23.029196 -23.029196 4.4223461e-07 6.9306283e-06 -3.0095466e-05 2.4491542e-05 -23.029196 0 1135750 -23.029196 -23.029196 -6.4375101e-07 -1.3511992e-06 -2.3473003e-06 1.7672465e-06 -23.029196 0 Loop time of 1.66388 on 1 procs for 706 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0291735756 -23.0291959653 -23.0291959653 Force two-norm initial, final = 0.0298935 5.60495e-08 Force max component initial, final = 0.0255775 1.14575e-08 Final line search alpha, max atom move = 0.5 5.72876e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4452 | 1.4452 | 1.4452 | 0.0 | 86.86 Neigh | 0.0040629 | 0.0040629 | 0.0040629 | 0.0 | 0.24 Comm | 0.036427 | 0.036427 | 0.036427 | 0.0 | 2.19 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.04 Other | | 0.1773 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 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 : 1135750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135750 -23.025053 -23.025053 18.14698 -17.64295 15.697422 56.386466 -23.025053 0 1135800 -23.025163 -23.025163 -0.13995423 -1.5723422 1.6828877 -0.53040816 -23.025163 0 1135900 -23.025167 -23.025167 -0.060770383 -0.12511138 0.027747073 -0.084946838 -23.025167 0 1136000 -23.025167 -23.025167 0.045897987 0.002109498 0.25703896 -0.1214545 -23.025167 0 1136100 -23.025167 -23.025167 0.0036712437 0.010875875 -0.0060791039 0.00621696 -23.025167 0 1136200 -23.025167 -23.025167 -0.0040900922 0.00078215904 -0.0051344043 -0.0079180312 -23.025167 0 1136251 -23.025167 -23.025167 -0.0037125474 -0.0027281958 -0.0038832458 -0.0045262007 -23.025167 0 Loop time of 0.742842 on 1 procs for 501 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 = -23.0250527977 -23.0251666972 -23.0251666972 Force two-norm initial, final = 0.0658137 6.8322e-06 Force max component initial, final = 0.058345 4.68323e-06 Final line search alpha, max atom move = 1 4.68323e-06 Iterations, force evaluations = 501 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63124 | 0.63124 | 0.63124 | 0.0 | 84.98 Neigh | 0.010298 | 0.010298 | 0.010298 | 0.0 | 1.39 Comm | 0.026248 | 0.026248 | 0.026248 | 0.0 | 3.53 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.07 Other | | 0.07442 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 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 : 1136251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136251 -23.016046 -23.016046 42.990134 -20.212745 22.294345 126.8888 -23.016046 0 1136300 -23.016555 -23.016555 -1.1076734 -1.1102398 -0.45272818 -1.7600522 -23.016555 0 1136400 -23.016576 -23.016576 0.31015853 1.4031221 0.22790459 -0.7005511 -23.016576 0 1136500 -23.016576 -23.016576 -0.20616282 -0.31564273 -0.22092974 -0.081915976 -23.016576 0 1136600 -23.016576 -23.016576 -0.090714017 0.085522198 -0.03705862 -0.32060563 -23.016576 0 1136700 -23.016576 -23.016576 0.037685605 0.0033385502 0.03535436 0.074363905 -23.016576 0 1136800 -23.016576 -23.016576 -0.00011510469 -0.00036734291 -0.00010072579 0.00012275463 -23.016576 0 1136900 -23.016576 -23.016576 -2.5896292e-05 -4.3283231e-05 -4.8284172e-05 1.3878528e-05 -23.016576 0 1137000 -23.016576 -23.016576 2.541278e-11 5.2844806e-10 -7.4337053e-10 2.9116081e-10 -23.016576 0 1137086 -23.016576 -23.016576 -3.7041029e-11 2.0083338e-10 -2.1030355e-11 -2.9092611e-10 -23.016576 0 Loop time of 2.75634 on 1 procs for 835 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 = -23.0160457353 -23.0165760728 -23.0165760728 Force two-norm initial, final = 0.140797 6.4234e-13 Force max component initial, final = 0.131311 3.01045e-13 Final line search alpha, max atom move = 1 3.01045e-13 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3644 | 2.3644 | 2.3644 | 0.0 | 85.78 Neigh | 0.016504 | 0.016504 | 0.016504 | 0.0 | 0.60 Comm | 0.066027 | 0.066027 | 0.066027 | 0.0 | 2.40 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.04 Other | | 0.3081 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137086 -23.004479 -23.004479 58.122544 -22.078192 24.618975 171.82685 -23.004479 0 1137100 -23.005223 -23.005223 -8.5550667 8.4942388 -10.84515 -23.314289 -23.005223 0 1137200 -23.005397 -23.005397 -0.19420159 -1.0203184 -0.67428021 1.1119938 -23.005397 0 1137300 -23.005398 -23.005398 0.31028616 0.0021169524 0.51974723 0.40899431 -23.005398 0 1137400 -23.005398 -23.005398 -0.10489122 0.087809167 -0.2256012 -0.17688162 -23.005398 0 1137500 -23.005399 -23.005399 -0.11758891 0.081873235 -0.039039573 -0.39560038 -23.005399 0 1137600 -23.005399 -23.005399 -0.019181715 0.006003998 -0.01128899 -0.052260154 -23.005399 0 1137700 -23.005399 -23.005399 8.1815808e-07 9.5442456e-05 4.9374042e-05 -0.00014236202 -23.005399 0 1137794 -23.005399 -23.005399 -4.4067399e-07 -1.1639032e-05 -1.2227235e-05 2.2544245e-05 -23.005399 0 Loop time of 2.0981 on 1 procs for 708 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0044785112 -23.0053987804 -23.0053987804 Force two-norm initial, final = 0.188856 2.92853e-08 Force max component initial, final = 0.177861 2.33343e-08 Final line search alpha, max atom move = 1 2.33343e-08 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6485 | 1.6485 | 1.6485 | 0.0 | 78.57 Neigh | 0.063851 | 0.063851 | 0.063851 | 0.0 | 3.04 Comm | 0.12356 | 0.12356 | 0.12356 | 0.0 | 5.89 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.04 Other | | 0.2612 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 1137794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137794 -22.992369 -22.992369 61.825348 -24.581155 24.354246 185.70295 -22.992369 0 1137800 -22.993086 -22.993086 -5.3437419 -14.672809 17.601112 -18.959528 -22.993086 0 1137900 -22.993432 -22.993432 0.26762328 0.58595494 -0.77088583 0.98780073 -22.993432 0 1138000 -22.993433 -22.993433 -0.068350683 -0.70121766 0.065075923 0.43108969 -22.993433 0 1138100 -22.993433 -22.993433 -0.16124253 -0.27820879 -0.50601343 0.30049464 -22.993433 0 1138200 -22.993433 -22.993433 0.0012610834 0.0086157979 0.0053609206 -0.010193468 -22.993433 0 1138300 -22.993433 -22.993433 0.011479568 0.013815107 -0.0038302857 0.024453884 -22.993433 0 1138400 -22.993433 -22.993433 0.003339145 0.010028913 0.0040574911 -0.0040689695 -22.993433 0 1138500 -22.993433 -22.993433 -0.0030952946 -0.0024540362 -0.0051043928 -0.0017274547 -22.993433 0 1138600 -22.993433 -22.993433 -0.0020738133 0.00062672777 -0.0033868456 -0.003461322 -22.993433 0 1138700 -22.993433 -22.993433 3.2529935e-06 4.4201276e-06 1.5310594e-05 -9.9717412e-06 -22.993433 0 1138800 -22.993433 -22.993433 1.793714e-06 1.3333957e-06 3.0458635e-06 1.0018828e-06 -22.993433 0 1138900 -22.993433 -22.993433 7.2130914e-09 1.5087564e-08 3.2738589e-09 3.2778513e-09 -22.993433 0 1138950 -22.993433 -22.993433 3.7133357e-09 2.3739718e-09 4.4195353e-09 4.3464999e-09 -22.993433 0 Loop time of 2.5033 on 1 procs for 1156 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 = -22.9923686668 -22.9934328088 -22.9934328088 Force two-norm initial, final = 0.203994 6.91036e-12 Force max component initial, final = 0.192292 4.57774e-12 Final line search alpha, max atom move = 1 4.57774e-12 Iterations, force evaluations = 1156 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.093 | 2.093 | 2.093 | 0.0 | 83.61 Neigh | 0.07846 | 0.07846 | 0.07846 | 0.0 | 3.13 Comm | 0.096867 | 0.096867 | 0.096867 | 0.0 | 3.87 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.01 Modify | 0.0014625 | 0.0014625 | 0.0014625 | 0.0 | 0.06 Other | | 0.2332 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 29 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 : 1138950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138950 -22.980922 -22.980922 62.185141 -20.960209 22.461495 185.05414 -22.980922 0 1139000 -22.981896 -22.981896 1.5931789 6.5527082 -3.5138073 1.7406358 -22.981896 0 1139100 -22.981935 -22.981935 0.52815958 0.59694874 0.55620368 0.43132632 -22.981935 0 1139200 -22.981936 -22.981936 0.41529465 0.54221195 0.26816815 0.43550385 -22.981936 0 1139300 -22.981937 -22.981937 0.16576664 0.39185633 -0.0064079816 0.11185157 -22.981937 0 1139400 -22.981937 -22.981937 -0.0028306432 -0.0069877706 -0.0043506582 0.0028464991 -22.981937 0 1139500 -22.981937 -22.981937 -5.197355e-05 0.00011375018 5.6124304e-05 -0.00032579513 -22.981937 0 1139600 -22.981937 -22.981937 2.6039775e-05 3.5364872e-05 4.2508154e-05 2.4629987e-07 -22.981937 0 1139671 -22.981937 -22.981937 -9.9019841e-09 3.9888571e-08 2.551742e-08 -9.5111943e-08 -22.981937 0 Loop time of 1.41806 on 1 procs for 721 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9809222406 -22.9819366254 -22.9819366254 Force two-norm initial, final = 0.202257 9.16637e-10 Force max component initial, final = 0.191693 2.21918e-10 Final line search alpha, max atom move = 0.5 1.10959e-10 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2037 | 1.2037 | 1.2037 | 0.0 | 84.89 Neigh | 0.039303 | 0.039303 | 0.039303 | 0.0 | 2.77 Comm | 0.044496 | 0.044496 | 0.044496 | 0.0 | 3.14 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.07 Other | | 0.1294 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 33 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 : 1139671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139671 -22.970832 -22.970832 54.731351 -20.179574 19.369515 165.00411 -22.970832 0 1139700 -22.97159 -22.97159 0.99314924 -8.6084973 -6.3597559 17.947701 -22.97159 0 1139800 -22.97165 -22.97165 -0.16805117 -0.025307171 -0.93172483 0.45287849 -22.97165 0 1139900 -22.971651 -22.971651 -0.10598832 0.13400716 -0.2389288 -0.21304332 -22.971651 0 1140000 -22.971651 -22.971651 0.046751976 0.049592766 0.10288218 -0.012219013 -22.971651 0 1140100 -22.971651 -22.971651 0.0023599422 0.0084244163 -0.0047703808 0.0034257911 -22.971651 0 1140200 -22.971651 -22.971651 0.003740445 0.0014256986 0.0063998704 0.0033957661 -22.971651 0 1140300 -22.971651 -22.971651 0.0010096314 0.0031226273 -0.001114373 0.00102064 -22.971651 0 1140301 -22.971651 -22.971651 0.0019649281 -0.00040171597 0.0029126201 0.0033838801 -22.971651 0 Loop time of 1.34375 on 1 procs for 630 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 = -22.9708318124 -22.9716510544 -22.9716510544 Force two-norm initial, final = 0.18054 4.76551e-06 Force max component initial, final = 0.170991 3.50655e-06 Final line search alpha, max atom move = 1 3.50655e-06 Iterations, force evaluations = 630 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1063 | 1.1063 | 1.1063 | 0.0 | 82.33 Neigh | 0.032617 | 0.032617 | 0.032617 | 0.0 | 2.43 Comm | 0.054467 | 0.054467 | 0.054467 | 0.0 | 4.05 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.05 Other | | 0.1494 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 31 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 : 1140301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140301 -22.962362 -22.962362 46.468539 -16.975329 15.817432 140.56352 -22.962362 0 1140400 -22.962955 -22.962955 -1.8680041 -4.3602174 -0.95047507 -0.29331975 -22.962955 0 1140500 -22.962957 -22.962957 -0.01245214 0.11648483 -0.046828152 -0.10701309 -22.962957 0 1140600 -22.962957 -22.962957 0.041362289 0.046648127 0.047734992 0.029703747 -22.962957 0 1140700 -22.962957 -22.962957 -0.022448451 -0.025456375 -0.027863592 -0.014025387 -22.962957 0 1140800 -22.962957 -22.962957 -0.0019668286 0.00067596619 -0.0026135211 -0.003962931 -22.962957 0 1140900 -22.962957 -22.962957 0.0049154936 0.005160297 0.0042740934 0.0053120905 -22.962957 0 1141000 -22.962957 -22.962957 -0.00011189161 -0.000649117 -0.00035089167 0.00066433384 -22.962957 0 1141100 -22.962957 -22.962957 -0.0001857012 -0.00063897216 -0.00065036554 0.00073223409 -22.962957 0 1141200 -22.962957 -22.962957 -0.00041455715 -0.00096738698 -0.0008671244 0.00059083995 -22.962957 0 1141217 -22.962957 -22.962957 0.00043113391 0.00030811659 0.00023633941 0.00074894572 -22.962957 0 Loop time of 1.87409 on 1 procs for 916 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 = -22.9623618791 -22.9629568427 -22.9629568427 Force two-norm initial, final = 0.15362 9.56639e-07 Force max component initial, final = 0.145715 7.76381e-07 Final line search alpha, max atom move = 1 7.76381e-07 Iterations, force evaluations = 916 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5877 | 1.5877 | 1.5877 | 0.0 | 84.72 Neigh | 0.045779 | 0.045779 | 0.045779 | 0.0 | 2.44 Comm | 0.064352 | 0.064352 | 0.064352 | 0.0 | 3.43 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.06 Other | | 0.175 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 25 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 : 1141217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141217 -22.955647 -22.955647 36.964426 -13.6366 12.415934 112.11394 -22.955647 0 1141300 -22.956026 -22.956026 0.10448054 -0.27752315 0.39987286 0.1910919 -22.956026 0 1141400 -22.956029 -22.956029 -0.081468272 0.01379197 -0.12467573 -0.13352106 -22.956029 0 1141500 -22.956029 -22.956029 -0.0022156706 -0.073889502 -0.068489915 0.13573241 -22.956029 0 1141600 -22.956029 -22.956029 0.0075225776 -0.0048796517 0.022924357 0.0045230278 -22.956029 0 1141680 -22.956029 -22.956029 -6.7766191e-05 -8.3631629e-05 -0.00012135433 1.6873885e-06 -22.956029 0 Loop time of 1.05313 on 1 procs for 463 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.955647189 -22.9560291745 -22.9560291745 Force two-norm initial, final = 0.122491 3.27821e-07 Force max component initial, final = 0.116259 1.2587e-07 Final line search alpha, max atom move = 0.5 6.29352e-08 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8871 | 0.8871 | 0.8871 | 0.0 | 84.23 Neigh | 0.020086 | 0.020086 | 0.020086 | 0.0 | 1.91 Comm | 0.041577 | 0.041577 | 0.041577 | 0.0 | 3.95 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.05 Other | | 0.1037 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141680 -22.950712 -22.950712 26.951082 -10.425734 8.903739 82.375241 -22.950712 0 1141700 -22.950899 -22.950899 5.1686221 22.317738 -9.556168 2.744296 -22.950899 0 1141800 -22.95092 -22.95092 -1.4643607 -1.4615302 -1.3399385 -1.5916136 -22.95092 0 1141900 -22.950921 -22.950921 0.36018971 0.48273841 0.13352912 0.46430158 -22.950921 0 1142000 -22.950921 -22.950921 -0.095646906 -0.2379293 -0.0040411175 -0.044970298 -22.950921 0 1142100 -22.950921 -22.950921 0.0043758759 -0.0028417877 0.0048023256 0.01116709 -22.950921 0 1142195 -22.950921 -22.950921 -0.0039099227 -0.010854761 -0.005376194 0.0045011869 -22.950921 0 Loop time of 1.27433 on 1 procs for 515 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 = -22.95071208 -22.9509213489 -22.9509213489 Force two-norm initial, final = 0.0900034 1.3496e-05 Force max component initial, final = 0.085443 1.12615e-05 Final line search alpha, max atom move = 1 1.12615e-05 Iterations, force evaluations = 515 1029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0263 | 1.0263 | 1.0263 | 0.0 | 80.54 Neigh | 0.019641 | 0.019641 | 0.019641 | 0.0 | 1.54 Comm | 0.046087 | 0.046087 | 0.046087 | 0.0 | 3.62 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.05 Other | | 0.1815 | | | 14.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59640 ave 59640 max 59640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59640 Ave neighs/atom = 514.138 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 : 1142195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142195 -22.947583 -22.947583 17.248084 -7.7959577 5.6685943 53.871617 -22.947583 0 1142200 -22.947635 -22.947635 -35.314311 -36.461979 -24.943778 -44.537177 -22.947635 0 1142300 -22.947669 -22.947669 0.13574268 0.53282912 0.43440142 -0.56000251 -22.947669 0 1142400 -22.947669 -22.947669 -0.0075475834 -0.040804857 -0.0070452988 0.025207405 -22.947669 0 1142500 -22.947669 -22.947669 0.014415395 0.01574975 0.011186272 0.016310162 -22.947669 0 1142600 -22.947669 -22.947669 4.5252168e-06 -9.8064088e-05 0.00011838997 -6.7502336e-06 -22.947669 0 1142615 -22.947669 -22.947669 -1.8085654e-06 8.1576449e-06 4.5917179e-06 -1.8175059e-05 -22.947669 0 Loop time of 1.29277 on 1 procs for 420 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9475827076 -22.9476692698 -22.9476692698 Force two-norm initial, final = 0.0588485 7.70925e-08 Force max component initial, final = 0.0558887 1.88554e-08 Final line search alpha, max atom move = 0.5 9.42772e-09 Iterations, force evaluations = 420 839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.072 | 1.072 | 1.072 | 0.0 | 82.92 Neigh | 0.03599 | 0.03599 | 0.03599 | 0.0 | 2.78 Comm | 0.054056 | 0.054056 | 0.054056 | 0.0 | 4.18 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.04 Other | | 0.1301 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59592 ave 59592 max 59592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59592 Ave neighs/atom = 513.724 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 : 1142615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142615 -22.946238 -22.946238 7.563992 -2.1967568 2.0177044 22.871028 -22.946238 0 1142700 -22.946254 -22.946254 0.19291341 0.16553592 0.7208868 -0.3076825 -22.946254 0 1142800 -22.946254 -22.946254 0.067861732 0.05879512 -0.045749082 0.19053916 -22.946254 0 1142900 -22.946254 -22.946254 0.0046925544 0.023628151 0.0022828965 -0.011833384 -22.946254 0 1142905 -22.946254 -22.946254 -0.0047645598 0.0043349339 -0.019989016 0.001360403 -22.946254 0 Loop time of 0.560285 on 1 procs for 290 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 = -22.946237627 -22.9462542156 -22.9462542156 Force two-norm initial, final = 0.0248517 2.40203e-05 Force max component initial, final = 0.0237303 2.07411e-05 Final line search alpha, max atom move = 1 2.07411e-05 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43182 | 0.43182 | 0.43182 | 0.0 | 77.07 Neigh | 0.033879 | 0.033879 | 0.033879 | 0.0 | 6.05 Comm | 0.028401 | 0.028401 | 0.028401 | 0.0 | 5.07 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.05 Other | | 0.06581 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59560 ave 59560 max 59560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59560 Ave neighs/atom = 513.448 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 : 1142905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142905 -22.946668 -22.946668 -3.1527121 0.47757643 -2.0798668 -7.8558459 -22.946668 0 1143000 -22.946669 -22.946669 0.032032621 0.030160895 0.034251906 0.031685063 -22.946669 0 1143100 -22.946669 -22.946669 0.00275668 0.00085693401 0.0030623854 0.0043507205 -22.946669 0 1143200 -22.946669 -22.946669 7.5276583e-05 8.5781425e-05 1.2789755e-05 0.00012725857 -22.946669 0 1143300 -22.946669 -22.946669 2.3192278e-07 2.5106211e-06 -1.2840244e-06 -5.3082842e-07 -22.946669 0 1143400 -22.946669 -22.946669 -5.039548e-07 -7.5874079e-07 -4.4340055e-08 -7.0878355e-07 -22.946669 0 1143442 -22.946669 -22.946669 -5.3932674e-09 -4.7247545e-09 -7.0060878e-09 -4.4489597e-09 -22.946669 0 Loop time of 1.01409 on 1 procs for 537 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 = -22.9466677406 -22.946669281 -22.946669281 Force two-norm initial, final = 0.0086609 1.60864e-11 Force max component initial, final = 0.00815148 7.26962e-12 Final line search alpha, max atom move = 1 7.26962e-12 Iterations, force evaluations = 537 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88582 | 0.88582 | 0.88582 | 0.0 | 87.35 Neigh | 0.0018148 | 0.0018148 | 0.0018148 | 0.0 | 0.18 Comm | 0.028388 | 0.028388 | 0.028388 | 0.0 | 2.80 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.06 Other | | 0.09732 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143442 -22.948884 -22.948884 -11.112033 5.1149913 -3.830341 -34.620749 -22.948884 0 1143500 -22.948922 -22.948922 -0.27086676 -0.47930523 -0.3259717 -0.0073233367 -22.948922 0 1143600 -22.948923 -22.948923 -0.022547827 0.33791256 0.13560916 -0.5411652 -22.948923 0 1143700 -22.948923 -22.948923 -0.089377993 -0.032011893 -0.048391754 -0.18773033 -22.948923 0 1143800 -22.948923 -22.948923 -0.033719265 -0.036581355 -0.025810218 -0.038766222 -22.948923 0 1143900 -22.948923 -22.948923 -5.083109e-05 0.00045770697 -0.0007123256 0.00010212536 -22.948923 0 1144000 -22.948923 -22.948923 -1.0979629e-05 -1.0714343e-05 -1.7842995e-05 -4.3815476e-06 -22.948923 0 1144057 -22.948923 -22.948923 3.550145e-10 -3.9729104e-10 -6.8089876e-10 2.1432333e-09 -22.948923 0 Loop time of 1.1712 on 1 procs for 615 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 = -22.9488838971 -22.9489229445 -22.9489229445 Force two-norm initial, final = 0.0379097 3.57082e-12 Force max component initial, final = 0.0359228 2.22385e-12 Final line search alpha, max atom move = 1 2.22385e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97804 | 0.97804 | 0.97804 | 0.0 | 83.51 Neigh | 0.0063591 | 0.0063591 | 0.0063591 | 0.0 | 0.54 Comm | 0.032465 | 0.032465 | 0.032465 | 0.0 | 2.77 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.06 Other | | 0.1535 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 1144057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144057 -22.952886 -22.952886 -20.763466 8.1374963 -6.7734815 -63.654413 -22.952886 0 1144100 -22.953006 -22.953006 -1.4273288 -2.8414188 -4.8772484 3.4366806 -22.953006 0 1144200 -22.953015 -22.953015 0.1130425 1.6365993 0.52848992 -1.8259617 -22.953015 0 1144300 -22.953015 -22.953015 -0.047870226 0.15649065 -0.044686119 -0.25541521 -22.953015 0 1144400 -22.953015 -22.953015 0.23811214 0.37830452 0.46424736 -0.12821547 -22.953015 0 1144500 -22.953015 -22.953015 0.00027269992 -7.4564018e-06 0.00011806105 0.00070749512 -22.953015 0 1144600 -22.953015 -22.953015 4.8653141e-06 8.6608732e-06 3.8097062e-07 5.5540986e-06 -22.953015 0 1144672 -22.953015 -22.953015 2.657498e-09 1.6562902e-08 -2.5510801e-08 1.6920393e-08 -22.953015 0 Loop time of 1.4086 on 1 procs for 615 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 = -22.9528855125 -22.9530151748 -22.9530151748 Force two-norm initial, final = 0.0693909 5.12215e-11 Force max component initial, final = 0.0660428 2.64642e-11 Final line search alpha, max atom move = 1 2.64642e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1587 | 1.1587 | 1.1587 | 0.0 | 82.26 Neigh | 0.041046 | 0.041046 | 0.041046 | 0.0 | 2.91 Comm | 0.064566 | 0.064566 | 0.064566 | 0.0 | 4.58 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.05 Other | | 0.1435 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 1144672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144672 -22.958677 -22.958677 -28.820055 10.880653 -9.4151483 -87.925669 -22.958677 0 1144700 -22.958911 -22.958911 1.6679314 8.8834738 4.162395 -8.0420746 -22.958911 0 1144800 -22.95894 -22.95894 0.21489589 0.17742664 0.77459783 -0.3073368 -22.95894 0 1144900 -22.95894 -22.95894 -0.054752039 -0.017429752 -0.0043980064 -0.14242836 -22.95894 0 1145000 -22.958941 -22.958941 -0.065877361 -0.10885405 -0.10944069 0.020662654 -22.958941 0 1145100 -22.958941 -22.958941 -0.036849453 -0.03178878 -0.024069898 -0.05468968 -22.958941 0 1145200 -22.958941 -22.958941 -0.0022764929 0.0036940874 -0.0028879725 -0.0076355936 -22.958941 0 1145252 -22.958941 -22.958941 -0.0013960879 -0.0018846158 0.00065150658 -0.0029551546 -22.958941 0 Loop time of 1.48482 on 1 procs for 580 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 = -22.958677255 -22.9589405439 -22.9589405439 Force two-norm initial, final = 0.0960111 4.22715e-06 Force max component initial, final = 0.0912105 3.06558e-06 Final line search alpha, max atom move = 1 3.06558e-06 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2442 | 1.2442 | 1.2442 | 0.0 | 83.80 Neigh | 0.038201 | 0.038201 | 0.038201 | 0.0 | 2.57 Comm | 0.064467 | 0.064467 | 0.064467 | 0.0 | 4.34 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.05 Other | | 0.1371 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 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 : 1145252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145252 -22.966236 -22.966236 -37.276487 12.698239 -12.352362 -112.17534 -22.966236 0 1145300 -22.966656 -22.966656 5.9329733 -2.6541828 9.4107554 11.042347 -22.966656 0 1145400 -22.966675 -22.966675 -0.98519954 0.51418428 -2.7521074 -0.71767552 -22.966675 0 1145500 -22.966675 -22.966675 -0.016390196 -0.1549368 -0.23784271 0.34360892 -22.966675 0 1145600 -22.966675 -22.966675 -0.050789191 -0.079693726 -0.099620221 0.026946376 -22.966675 0 1145700 -22.966675 -22.966675 0.00014004478 -0.0017735791 0.00043892601 0.0017547874 -22.966675 0 1145800 -22.966675 -22.966675 -3.7842513e-06 -1.9614587e-05 4.7722034e-05 -3.9460201e-05 -22.966675 0 1145900 -22.966675 -22.966675 -5.6337642e-07 -4.3456265e-06 -2.5937237e-06 5.249221e-06 -22.966675 0 1145997 -22.966675 -22.966675 1.7398217e-08 -1.9416076e-08 3.444501e-08 3.7165718e-08 -22.966675 0 Loop time of 2.51229 on 1 procs for 745 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 = -22.9662363471 -22.9666753257 -22.9666753257 Force two-norm initial, final = 0.122424 5.87152e-11 Force max component initial, final = 0.116341 3.85462e-11 Final line search alpha, max atom move = 1 3.85462e-11 Iterations, force evaluations = 745 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0645 | 2.0645 | 2.0645 | 0.0 | 82.18 Neigh | 0.058268 | 0.058268 | 0.058268 | 0.0 | 2.32 Comm | 0.085453 | 0.085453 | 0.085453 | 0.0 | 3.40 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.04 Other | | 0.3029 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 1145997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145997 -22.975486 -22.975486 -43.481864 16.571364 -14.211998 -132.80496 -22.975486 0 1146000 -22.975579 -22.975579 11.858963 -97.732569 -2.5675725 135.87703 -22.975579 0 1146100 -22.976115 -22.976115 2.0659172 2.5362409 5.8280655 -2.1665547 -22.976115 0 1146200 -22.976118 -22.976118 -0.10590015 -0.081924643 -0.17937636 -0.056399442 -22.976118 0 1146300 -22.976118 -22.976118 -0.003120294 0.00092596218 -0.0095805938 -0.00070625046 -22.976118 0 1146400 -22.976118 -22.976118 0.00023551392 0.00015807413 1.81413e-05 0.00053032634 -22.976118 0 1146500 -22.976118 -22.976118 0.0001127156 0.00011750871 6.1029944e-05 0.00015960814 -22.976118 0 1146600 -22.976118 -22.976118 5.7759507e-07 1.1634763e-06 7.050804e-07 -1.3577151e-07 -22.976118 0 1146700 -22.976118 -22.976118 6.2694044e-07 1.2851336e-06 1.0414076e-06 -4.4571984e-07 -22.976118 0 1146725 -22.976118 -22.976118 5.3275667e-08 6.3045248e-08 5.5245708e-08 4.1536044e-08 -22.976118 0 Loop time of 1.88579 on 1 procs for 728 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9754858906 -22.9761181141 -22.9761181141 Force two-norm initial, final = 0.145164 3.95594e-10 Force max component initial, final = 0.137697 9.15181e-11 Final line search alpha, max atom move = 0.5 4.5759e-11 Iterations, force evaluations = 728 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.533 | 1.533 | 1.533 | 0.0 | 81.29 Neigh | 0.080896 | 0.080896 | 0.080896 | 0.0 | 4.29 Comm | 0.097303 | 0.097303 | 0.097303 | 0.0 | 5.16 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.05 Other | | 0.1735 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 1146725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146725 -22.986191 -22.986191 -49.674318 18.113943 -16.977973 -150.15892 -22.986191 0 1146800 -22.987006 -22.987006 -3.2730887 -4.18498 -3.5967664 -2.0375197 -22.987006 0 1146900 -22.987012 -22.987012 0.11455528 0.06027182 0.16656921 0.11682482 -22.987012 0 1147000 -22.987012 -22.987012 0.039266439 0.05994839 0.063174642 -0.0053237146 -22.987012 0 1147100 -22.987012 -22.987012 -0.038319865 0.034573251 -0.14279885 -0.0067339983 -22.987012 0 1147200 -22.987012 -22.987012 -0.00091709097 0.0016411041 -4.1990208e-05 -0.0043503868 -22.987012 0 1147300 -22.987012 -22.987012 -0.010805016 -0.0020549579 -0.015626687 -0.014733402 -22.987012 0 1147313 -22.987012 -22.987012 0.0079885797 0.014722665 -5.7865588e-05 0.0093009399 -22.987012 0 Loop time of 1.5505 on 1 procs for 588 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 = -22.9861906121 -22.9870122941 -22.9870122941 Force two-norm initial, final = 0.164167 1.81487e-05 Force max component initial, final = 0.155639 1.52529e-05 Final line search alpha, max atom move = 1 1.52529e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.283 | 1.283 | 1.283 | 0.0 | 82.75 Neigh | 0.031878 | 0.031878 | 0.031878 | 0.0 | 2.06 Comm | 0.075893 | 0.075893 | 0.075893 | 0.0 | 4.89 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.04 Other | | 0.159 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 1147313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147313 -22.997895 -22.997895 -54.333331 18.406858 -20.055545 -161.3513 -22.997895 0 1147400 -22.99884 -22.99884 0.73381455 0.67860378 -0.25261391 1.7754538 -22.99884 0 1147500 -22.998847 -22.998847 -0.22661139 -0.27568073 -0.018910677 -0.38524275 -22.998847 0 1147600 -22.998847 -22.998847 -0.13952608 -0.28294556 0.094604371 -0.23023707 -22.998847 0 1147700 -22.998847 -22.998847 -0.011156578 -0.022818447 -0.032029443 0.021378156 -22.998847 0 1147800 -22.998847 -22.998847 0.0030718031 -0.0016408963 0.020151666 -0.0092953609 -22.998847 0 1147900 -22.998847 -22.998847 0.0019721635 0.0025133254 -0.0018979582 0.0053011234 -22.998847 0 1148000 -22.998847 -22.998847 1.4806938e-05 5.9491548e-05 5.4317898e-05 -6.9388632e-05 -22.998847 0 1148100 -22.998847 -22.998847 2.5472917e-07 -8.8013706e-07 -1.9634534e-07 1.8406699e-06 -22.998847 0 1148200 -22.998847 -22.998847 8.8021401e-08 1.0921659e-07 7.7681404e-08 7.7166207e-08 -22.998847 0 1148252 -22.998847 -22.998847 2.1954318e-09 3.7961233e-09 3.6597767e-09 -8.6960467e-10 -22.998847 0 Loop time of 2.63824 on 1 procs for 939 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 = -22.9978948007 -22.9988470511 -22.9988470511 Force two-norm initial, final = 0.176418 5.57968e-12 Force max component initial, final = 0.167178 3.93119e-12 Final line search alpha, max atom move = 1 3.93119e-12 Iterations, force evaluations = 939 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1967 | 2.1967 | 2.1967 | 0.0 | 83.26 Neigh | 0.069038 | 0.069038 | 0.069038 | 0.0 | 2.62 Comm | 0.12296 | 0.12296 | 0.12296 | 0.0 | 4.66 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.0011301 | 0.0011301 | 0.0011301 | 0.0 | 0.04 Other | | 0.2482 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 1148252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148252 -23.00973 -23.00973 -52.80545 19.397048 -20.889314 -156.92408 -23.00973 0 1148300 -23.01063 -23.01063 3.8318509 8.3279629 -2.3773454 5.5449352 -23.01063 0 1148400 -23.010658 -23.010658 -0.060126766 0.020791355 -0.09791434 -0.10325731 -23.010658 0 1148500 -23.010658 -23.010658 0.019268945 -0.30897058 -0.0039722105 0.37074962 -23.010658 0 1148600 -23.010658 -23.010658 -0.024397174 0.046243392 -0.16435761 0.044922693 -23.010658 0 1148700 -23.010658 -23.010658 -0.018068972 -0.041755394 0.011061815 -0.023513336 -23.010658 0 1148800 -23.010658 -23.010658 0.069322821 0.042159364 0.055774359 0.11003474 -23.010658 0 1148900 -23.010658 -23.010658 0.0018949502 0.0071116208 0.0061022709 -0.007529041 -23.010658 0 1149000 -23.010658 -23.010658 -0.00083594297 0.0054357637 -0.00060827557 -0.0073353171 -23.010658 0 1149100 -23.010658 -23.010658 0.004260499 0.0039509957 0.0066697827 0.0021607185 -23.010658 0 1149200 -23.010658 -23.010658 6.6366642e-05 -0.0019248689 0.00048002507 0.0016439438 -23.010658 0 1149300 -23.010658 -23.010658 -0.00055595702 -0.00050401583 -0.00081252957 -0.00035132565 -23.010658 0 1149400 -23.010658 -23.010658 1.4435957e-05 -1.9235509e-05 -9.8844677e-06 7.2427848e-05 -23.010658 0 1149500 -23.010658 -23.010658 3.1147308e-07 2.8194923e-07 1.4282285e-07 5.0964716e-07 -23.010658 0 1149600 -23.010658 -23.010658 -2.3331388e-10 -9.5994795e-09 -3.938537e-09 1.2838075e-08 -23.010658 0 1149628 -23.010658 -23.010658 -1.3283231e-08 -2.2721047e-09 -2.6830017e-08 -1.0747572e-08 -23.010658 0 Loop time of 3.11367 on 1 procs for 1376 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 = -23.0097303956 -23.0106580557 -23.0106580557 Force two-norm initial, final = 0.172139 4.14815e-11 Force max component initial, final = 0.162526 2.77797e-11 Final line search alpha, max atom move = 1 2.77797e-11 Iterations, force evaluations = 1376 2749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5445 | 2.5445 | 2.5445 | 0.0 | 81.72 Neigh | 0.03359 | 0.03359 | 0.03359 | 0.0 | 1.08 Comm | 0.16077 | 0.16077 | 0.16077 | 0.0 | 5.16 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.01 Modify | 0.0015421 | 0.0015421 | 0.0015421 | 0.0 | 0.05 Other | | 0.3729 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 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 : 1149628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149628 -23.020231 -23.020231 -47.165387 17.726876 -21.302987 -137.92005 -23.020231 0 1149700 -23.02092 -23.02092 -2.4158064 0.94663934 -7.5551128 -0.63894578 -23.02092 0 1149800 -23.020938 -23.020938 0.19008228 0.11171193 0.47511159 -0.016576688 -23.020938 0 1149900 -23.020938 -23.020938 0.017635959 -5.9557751e-05 0.032997349 0.019970087 -23.020938 0 1150000 -23.020938 -23.020938 0.0014225576 0.01430707 -0.023189651 0.013150254 -23.020938 0 1150100 -23.020938 -23.020938 0.0001315841 0.00037058881 -0.00030881319 0.00033297668 -23.020938 0 1150200 -23.020938 -23.020938 -1.1883238e-06 -7.7641976e-06 3.8815212e-06 3.1770505e-07 -23.020938 0 1150300 -23.020938 -23.020938 -5.7526904e-08 -1.9787413e-07 5.7482502e-09 1.9545164e-08 -23.020938 0 1150400 -23.020938 -23.020938 -4.6745924e-10 -7.3470738e-10 -2.1760664e-10 -4.5006369e-10 -23.020938 0 1150436 -23.020938 -23.020938 -2.683776e-10 4.1852776e-10 -3.9254102e-10 -8.3111954e-10 -23.020938 0 Loop time of 2.365 on 1 procs for 808 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 = -23.0202309795 -23.0209378058 -23.0209378058 Force two-norm initial, final = 0.15171 1.63288e-12 Force max component initial, final = 0.14279 8.60528e-13 Final line search alpha, max atom move = 1 8.60528e-13 Iterations, force evaluations = 808 1615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.949 | 1.949 | 1.949 | 0.0 | 82.41 Neigh | 0.044651 | 0.044651 | 0.044651 | 0.0 | 1.89 Comm | 0.094966 | 0.094966 | 0.094966 | 0.0 | 4.02 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.05 Other | | 0.2751 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 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 : 1150436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150436 -23.027424 -23.027424 -31.061548 16.380756 -18.486136 -91.079263 -23.027424 0 1150500 -23.027729 -23.027729 3.8559621 8.9218268 1.4281317 1.2179277 -23.027729 0 1150600 -23.027736 -23.027736 -0.19464487 0.045030166 0.10042184 -0.7293866 -23.027736 0 1150700 -23.027736 -23.027736 -0.076142278 -0.0090817942 -0.057071182 -0.16227386 -23.027736 0 1150800 -23.027736 -23.027736 -0.44125541 -0.66171961 -0.40147535 -0.26057126 -23.027736 0 1150900 -23.027736 -23.027736 0.013901302 0.029874473 0.013809997 -0.0019805635 -23.027736 0 1151000 -23.027736 -23.027736 -0.0037209398 -0.0064785213 -0.0070392339 0.0023549359 -23.027736 0 1151058 -23.027736 -23.027736 -0.0040316416 -0.000738616 -0.012351097 0.00099478796 -23.027736 0 Loop time of 1.50089 on 1 procs for 622 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 = -23.027423943 -23.027736221 -23.027736221 Force two-norm initial, final = 0.101798 1.28972e-05 Force max component initial, final = 0.0942654 1.27816e-05 Final line search alpha, max atom move = 1 1.27816e-05 Iterations, force evaluations = 622 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2175 | 1.2175 | 1.2175 | 0.0 | 81.12 Neigh | 0.023057 | 0.023057 | 0.023057 | 0.0 | 1.54 Comm | 0.083816 | 0.083816 | 0.083816 | 0.0 | 5.58 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.05 Other | | 0.1756 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151058 -23.029223 -23.029223 -6.2576821 13.84459 -12.05485 -20.562787 -23.029223 0 1151100 -23.02924 -23.02924 0.35694663 1.9163215 0.47778602 -1.3232676 -23.02924 0 1151200 -23.02924 -23.02924 0.11155979 0.047583181 0.13730829 0.14978791 -23.02924 0 1151300 -23.02924 -23.02924 0.015887259 -0.025672001 0.046543497 0.026790279 -23.02924 0 1151400 -23.02924 -23.02924 -0.015746923 -0.01133846 0.023072131 -0.05897444 -23.02924 0 1151466 -23.02924 -23.02924 -0.00014102092 -0.00035869977 0.00029371018 -0.00035807316 -23.02924 0 Loop time of 0.68119 on 1 procs for 408 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0292232143 -23.0292403124 -23.0292403124 Force two-norm initial, final = 0.0293102 2.97655e-06 Force max component initial, final = 0.0212778 8.80712e-07 Final line search alpha, max atom move = 0.5 4.40356e-07 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57541 | 0.57541 | 0.57541 | 0.0 | 84.47 Neigh | 0.007565 | 0.007565 | 0.007565 | 0.0 | 1.11 Comm | 0.024301 | 0.024301 | 0.024301 | 0.0 | 3.57 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.07 Other | | 0.07333 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151466 -23.02461 -23.02461 22.110749 8.0498101 -4.6838933 62.966331 -23.02461 0 1151500 -23.024739 -23.024739 2.4144492 1.0721023 4.2902904 1.880955 -23.024739 0 1151600 -23.024745 -23.024745 0.18731716 0.50327119 -0.069297074 0.12797736 -23.024745 0 1151700 -23.024745 -23.024745 0.16472946 0.13485239 0.22461207 0.13472393 -23.024745 0 1151800 -23.024745 -23.024745 0.049664054 0.053359421 -0.0082504162 0.10388316 -23.024745 0 1151900 -23.024746 -23.024746 0.001147922 -0.0021301094 0.0036392683 0.0019346072 -23.024746 0 1152000 -23.024746 -23.024746 0.00011050336 0.00022426533 -2.2032176e-06 0.00010944796 -23.024746 0 1152100 -23.024746 -23.024746 9.6607594e-07 -1.9899545e-06 3.8254321e-06 1.0627502e-06 -23.024746 0 1152178 -23.024746 -23.024746 -4.8004586e-09 -5.165801e-10 -4.2341366e-09 -9.6506591e-09 -23.024746 0 Loop time of 1.27097 on 1 procs for 712 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0246096911 -23.024745514 -23.024745514 Force two-norm initial, final = 0.0688172 4.71326e-11 Force max component initial, final = 0.0651532 9.98551e-12 Final line search alpha, max atom move = 0.5 4.99276e-12 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0311 | 1.0311 | 1.0311 | 0.0 | 81.13 Neigh | 0.016544 | 0.016544 | 0.016544 | 0.0 | 1.30 Comm | 0.042531 | 0.042531 | 0.042531 | 0.0 | 3.35 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.06 Other | | 0.1798 | | | 14.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 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 : 1152178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152178 -23.01449 -23.01449 49.124363 2.3530603 3.1108193 141.90921 -23.01449 0 1152200 -23.015085 -23.015085 2.8169365 -3.8255086 8.7138289 3.5624891 -23.015085 0 1152300 -23.015142 -23.015142 -0.19199334 -0.11234904 -0.3429508 -0.12068019 -23.015142 0 1152400 -23.015143 -23.015143 -0.066562163 -0.0014966626 -0.10017107 -0.098018754 -23.015143 0 1152500 -23.015143 -23.015143 0.077209034 0.15975245 -0.0052654348 0.077140089 -23.015143 0 1152600 -23.015143 -23.015143 0.00015433707 0.00015507331 0.00021352952 9.4408379e-05 -23.015143 0 1152700 -23.015143 -23.015143 -6.6715311e-07 -6.527142e-07 -8.9506944e-08 -1.2592382e-06 -23.015143 0 1152800 -23.015143 -23.015143 1.3533176e-09 -2.8732363e-10 -1.2307684e-09 5.578045e-09 -23.015143 0 1152871 -23.015143 -23.015143 3.2806194e-10 4.6382749e-10 1.8600044e-10 3.3435789e-10 -23.015143 0 Loop time of 1.49448 on 1 procs for 693 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 = -23.0144896501 -23.015142885 -23.015142885 Force two-norm initial, final = 0.153579 9.24112e-13 Force max component initial, final = 0.146857 4.80184e-13 Final line search alpha, max atom move = 1 4.80184e-13 Iterations, force evaluations = 693 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.249 | 1.249 | 1.249 | 0.0 | 83.57 Neigh | 0.046011 | 0.046011 | 0.046011 | 0.0 | 3.08 Comm | 0.044042 | 0.044042 | 0.044042 | 0.0 | 2.95 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.06 Other | | 0.1544 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 1152871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152871 -23.001157 -23.001157 66.684873 -6.2216536 8.6246021 197.65167 -23.001157 0 1152900 -23.002279 -23.002279 -5.672679 -9.5060362 -7.8194281 0.30742734 -23.002279 0 1153000 -23.002358 -23.002358 -1.0940053 -1.2627066 -1.8039813 -0.21532791 -23.002358 0 1153100 -23.002359 -23.002359 -0.093846944 -0.15757896 -0.15705311 0.033091237 -23.002359 0 1153200 -23.002359 -23.002359 -0.085735089 0.11575874 -0.14532169 -0.22764231 -23.002359 0 1153300 -23.002359 -23.002359 0.0093098245 0.00036486687 0.011710527 0.015854079 -23.002359 0 1153400 -23.002359 -23.002359 0.0028679524 -0.00068285891 0.0031000678 0.0061866483 -23.002359 0 1153500 -23.002359 -23.002359 0.000275598 8.0505192e-05 -2.2510113e-05 0.00076879891 -23.002359 0 1153506 -23.002359 -23.002359 -0.0001333361 -0.00017662584 -0.00023833642 1.4953948e-05 -23.002359 0 Loop time of 1.42548 on 1 procs for 635 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 = -23.0011566263 -23.0023591659 -23.0023591659 Force two-norm initial, final = 0.21397 3.39574e-07 Force max component initial, final = 0.204603 2.46804e-07 Final line search alpha, max atom move = 1 2.46804e-07 Iterations, force evaluations = 635 1269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1617 | 1.1617 | 1.1617 | 0.0 | 81.50 Neigh | 0.059528 | 0.059528 | 0.059528 | 0.0 | 4.18 Comm | 0.053177 | 0.053177 | 0.053177 | 0.0 | 3.73 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.05 Other | | 0.1501 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153506 -22.98685 -22.98685 75.350381 -9.4671518 11.706815 223.81148 -22.98685 0 1153600 -22.988337 -22.988337 -0.46482337 -0.65694549 -0.64507561 -0.09244901 -22.988337 0 1153700 -22.988344 -22.988344 -0.55740681 -0.11097886 -0.66107477 -0.90016681 -22.988344 0 1153800 -22.988344 -22.988344 -0.56144968 -0.48970699 -0.60944452 -0.58519754 -22.988344 0 1153900 -22.988344 -22.988344 -0.01212286 -0.017475949 -0.024924036 0.0060314054 -22.988344 0 1154000 -22.988344 -22.988344 0.0011061296 -0.00052030373 0.0026240063 0.0012146863 -22.988344 0 1154100 -22.988344 -22.988344 -5.664398e-05 0.00027268936 -0.00046091568 1.8294384e-05 -22.988344 0 1154171 -22.988344 -22.988344 5.6154588e-06 6.4788275e-06 1.3951293e-05 -3.5837438e-06 -22.988344 0 Loop time of 1.18594 on 1 procs for 665 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 = -22.9868503324 -22.9883443942 -22.9883443942 Force two-norm initial, final = 0.242353 2.64758e-08 Force max component initial, final = 0.231775 1.44535e-08 Final line search alpha, max atom move = 1 1.44535e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97697 | 0.97697 | 0.97697 | 0.0 | 82.38 Neigh | 0.04419 | 0.04419 | 0.04419 | 0.0 | 3.73 Comm | 0.04227 | 0.04227 | 0.04227 | 0.0 | 3.56 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.06 Other | | 0.1216 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 39 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154171 -22.973057 -22.973057 74.37157 -14.098636 12.415435 224.79791 -22.973057 0 1154200 -22.974436 -22.974436 5.6061616 -23.653499 26.98159 13.490394 -22.974436 0 1154300 -22.974541 -22.974541 -0.43404485 0.68563449 -1.1008548 -0.88691427 -22.974541 0 1154400 -22.974542 -22.974542 -0.5797715 -1.4210577 -0.13045792 -0.18779883 -22.974542 0 1154500 -22.974542 -22.974542 -0.10246508 -0.1855796 -0.095732147 -0.02608349 -22.974542 0 1154600 -22.974542 -22.974542 0.002750544 0.002904253 0.002944541 0.0024028381 -22.974542 0 1154625 -22.974542 -22.974542 -0.0027515099 -0.0043817671 -0.004565281 0.00069251845 -22.974542 0 Loop time of 0.921411 on 1 procs for 454 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 = -22.9730567497 -22.9745416733 -22.9745416733 Force two-norm initial, final = 0.243621 8.29163e-06 Force max component initial, final = 0.232904 4.73183e-06 Final line search alpha, max atom move = 1 4.73183e-06 Iterations, force evaluations = 454 907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74816 | 0.74816 | 0.74816 | 0.0 | 81.20 Neigh | 0.031389 | 0.031389 | 0.031389 | 0.0 | 3.41 Comm | 0.028231 | 0.028231 | 0.028231 | 0.0 | 3.06 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.06 Other | | 0.113 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59694 ave 59694 max 59694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59694 Ave neighs/atom = 514.603 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 : 1154625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154625 -22.980723 -22.980723 -30.524179 -6.6295457 7.4181032 -92.361093 -22.980723 0 1154700 -22.981018 -22.981018 -1.2747774 -0.24096637 0.76496614 -4.3483319 -22.981018 0 1154800 -22.981021 -22.981021 0.066413762 0.081061204 -0.58025305 0.69843313 -22.981021 0 1154900 -22.981022 -22.981022 0.0068827722 -0.2529475 0.4984572 -0.22486139 -22.981022 0 1155000 -22.981022 -22.981022 0.063117271 0.1038737 0.02129471 0.064183398 -22.981022 0 1155100 -22.981022 -22.981022 -0.00038791171 -0.0005541456 0.0010936977 -0.0017032873 -22.981022 0 1155147 -22.981022 -22.981022 4.7805219e-06 -7.5822618e-05 7.044802e-05 1.9716164e-05 -22.981022 0 Loop time of 0.953727 on 1 procs for 522 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 = -22.9807232334 -22.9810220222 -22.9810220222 Force two-norm initial, final = 0.100266 1.21238e-07 Force max component initial, final = 0.0957365 7.85769e-08 Final line search alpha, max atom move = 1 7.85769e-08 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78079 | 0.78079 | 0.78079 | 0.0 | 81.87 Neigh | 0.050548 | 0.050548 | 0.050548 | 0.0 | 5.30 Comm | 0.031018 | 0.031018 | 0.031018 | 0.0 | 3.25 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.06 Other | | 0.09067 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59702 ave 59702 max 59702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59702 Ave neighs/atom = 514.672 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 : 1155147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155147 -22.967234 -22.967234 67.857375 -17.780201 15.241374 206.11095 -22.967234 0 1155200 -22.968441 -22.968441 -1.4388929 -2.1520827 -1.252408 -0.91218789 -22.968441 0 1155300 -22.968482 -22.968482 -0.47862565 -0.93885327 0.18869942 -0.6857231 -22.968482 0 1155400 -22.968482 -22.968482 -0.38443563 0.60720081 -0.76833102 -0.99217668 -22.968482 0 1155500 -22.968482 -22.968482 0.045171518 0.12475159 0.11756435 -0.10680138 -22.968482 0 1155600 -22.968482 -22.968482 0.0017498473 0.0017353811 0.0035445196 -3.035867e-05 -22.968482 0 1155700 -22.968482 -22.968482 -0.0011094539 -0.001262861 -0.0015714023 -0.00049409844 -22.968482 0 1155800 -22.968482 -22.968482 0.00018033743 0.00019351777 0.00020184085 0.00014565369 -22.968482 0 1155853 -22.968482 -22.968482 -2.8195186e-09 -4.7227413e-08 7.3020365e-09 3.1466821e-08 -22.968482 0 Loop time of 1.40276 on 1 procs for 706 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9672343127 -22.9684819834 -22.9684819834 Force two-norm initial, final = 0.223831 8.52354e-09 Force max component initial, final = 0.213596 2.2021e-09 Final line search alpha, max atom move = 0.5 1.10105e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1514 | 1.1514 | 1.1514 | 0.0 | 82.08 Neigh | 0.023442 | 0.023442 | 0.023442 | 0.0 | 1.67 Comm | 0.071951 | 0.071951 | 0.071951 | 0.0 | 5.13 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.0012372 | 0.0012372 | 0.0012372 | 0.0 | 0.09 Other | | 0.1545 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59740 ave 59740 max 59740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59740 Ave neighs/atom = 515 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 : 1155853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155853 -22.956383 -22.956383 59.624673 -17.769037 13.111739 183.53132 -22.956383 0 1155900 -22.957339 -22.957339 -1.4082194 -3.4759195 -2.892661 2.1439225 -22.957339 0 1156000 -22.957373 -22.957373 -2.6004303 -3.8244113 -5.8008669 1.8239873 -22.957373 0 1156100 -22.957376 -22.957376 0.92334235 2.2770508 1.2670517 -0.77407548 -22.957376 0 1156200 -22.957377 -22.957377 0.058343546 -0.42620087 0.0059543266 0.59527718 -22.957377 0 1156300 -22.957377 -22.957377 -0.10455606 -0.16219426 -0.23782669 0.086352764 -22.957377 0 1156400 -22.957377 -22.957377 0.0019185217 0.0015841264 0.0015524071 0.0026190316 -22.957377 0 1156425 -22.957377 -22.957377 0.0015288977 0.0029327863 0.00095978257 0.00069412433 -22.957377 0 Loop time of 1.07576 on 1 procs for 572 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 = -22.9563829454 -22.9573767771 -22.9573767771 Force two-norm initial, final = 0.199475 3.38334e-06 Force max component initial, final = 0.19028 3.04208e-06 Final line search alpha, max atom move = 1 3.04208e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89477 | 0.89477 | 0.89477 | 0.0 | 83.18 Neigh | 0.038888 | 0.038888 | 0.038888 | 0.0 | 3.61 Comm | 0.036371 | 0.036371 | 0.036371 | 0.0 | 3.38 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.06 Other | | 0.1049 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59703 ave 59703 max 59703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59703 Ave neighs/atom = 514.681 Neighbor list builds = 35 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 : 1156425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156425 -22.94724 -22.94724 51.358189 -14.85425 11.234709 157.69411 -22.94724 0 1156500 -22.947965 -22.947965 -0.56122352 -0.13903559 -1.4182285 -0.12640646 -22.947965 0 1156600 -22.947971 -22.947971 -0.087375333 0.34869416 -0.19620878 -0.41461138 -22.947971 0 1156700 -22.947972 -22.947972 -0.030249219 0.10198521 -0.12687775 -0.065855112 -22.947972 0 1156800 -22.947972 -22.947972 -0.004054628 -0.0048417692 -0.0044646769 -0.0028574381 -22.947972 0 1156900 -22.947972 -22.947972 -3.7328399e-05 -5.6300631e-06 -1.6930196e-05 -8.9424937e-05 -22.947972 0 1157000 -22.947972 -22.947972 4.2080834e-08 -1.9346374e-07 3.0875767e-07 1.0948571e-08 -22.947972 0 1157033 -22.947972 -22.947972 2.0451528e-09 3.5948192e-09 -8.4057801e-10 3.3812171e-09 -22.947972 0 Loop time of 1.90068 on 1 procs for 608 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 = -22.9472397988 -22.947971522 -22.947971522 Force two-norm initial, final = 0.17122 9.39499e-12 Force max component initial, final = 0.163558 3.73002e-12 Final line search alpha, max atom move = 1 3.73002e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5963 | 1.5963 | 1.5963 | 0.0 | 83.99 Neigh | 0.053073 | 0.053073 | 0.053073 | 0.0 | 2.79 Comm | 0.089668 | 0.089668 | 0.089668 | 0.0 | 4.72 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.03 Other | | 0.1608 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 21 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 : 1157033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157033 -22.93988 -22.93988 41.490133 -13.090803 8.8759465 128.68525 -22.93988 0 1157100 -22.940355 -22.940355 1.5700083 8.037138 1.8738243 -5.2009375 -22.940355 0 1157200 -22.940367 -22.940367 0.041917218 0.65109786 -1.117244 0.59189775 -22.940367 0 1157300 -22.940367 -22.940367 0.034368949 -0.022590959 0.22487528 -0.099177479 -22.940367 0 1157400 -22.940367 -22.940367 0.00015115917 0.00057687715 0.00055528097 -0.0006786806 -22.940367 0 1157500 -22.940367 -22.940367 3.2774263e-05 2.9179192e-05 3.8192493e-05 3.0951105e-05 -22.940367 0 1157600 -22.940367 -22.940367 3.8977483e-07 6.8605386e-07 5.080827e-07 -2.4812059e-08 -22.940367 0 1157700 -22.940367 -22.940367 -1.3840472e-07 -1.6046663e-08 -1.2190617e-07 -2.7726133e-07 -22.940367 0 1157800 -22.940367 -22.940367 -2.2968698e-10 -2.36721e-09 -2.2879474e-09 3.9660965e-09 -22.940367 0 1157900 -22.940367 -22.940367 -1.2168024e-10 3.4389477e-10 8.6855919e-10 -1.5774947e-09 -22.940367 0 1157963 -22.940367 -22.940367 -2.5792093e-10 -1.1140234e-10 -4.4160283e-10 -2.2075762e-10 -22.940367 0 Loop time of 1.55262 on 1 procs for 930 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 = -22.9398795881 -22.9403667919 -22.9403667919 Force two-norm initial, final = 0.139702 9.84229e-13 Force max component initial, final = 0.133518 4.5831e-13 Final line search alpha, max atom move = 1 4.5831e-13 Iterations, force evaluations = 930 1859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2741 | 1.2741 | 1.2741 | 0.0 | 82.06 Neigh | 0.051586 | 0.051586 | 0.051586 | 0.0 | 3.32 Comm | 0.050308 | 0.050308 | 0.050308 | 0.0 | 3.24 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.02 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.06 Other | | 0.1754 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59607 ave 59607 max 59607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59607 Ave neighs/atom = 513.853 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 : 1157963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157963 -22.934292 -22.934292 30.976931 -10.778391 6.4765325 97.232652 -22.934292 0 1158000 -22.934555 -22.934555 2.4049483 -0.0085345549 0.22275344 7.000626 -22.934555 0 1158100 -22.93457 -22.93457 -0.96420219 -3.3776591 3.1829095 -2.697857 -22.93457 0 1158200 -22.934575 -22.934575 0.88696489 1.1362314 0.13385803 1.3908052 -22.934575 0 1158300 -22.934576 -22.934576 -0.34786349 -0.55382825 -0.049531931 -0.44023028 -22.934576 0 1158400 -22.934577 -22.934577 0.065458251 0.076300775 0.021304069 0.098769909 -22.934577 0 1158500 -22.934577 -22.934577 0.0061427875 0.0022084806 0.011873681 0.0043462007 -22.934577 0 1158600 -22.934577 -22.934577 8.3415983e-05 0.00098527481 -0.00024712221 -0.00048790465 -22.934577 0 1158628 -22.934577 -22.934577 7.5165962e-06 -5.0024478e-05 6.26255e-05 9.9487664e-06 -22.934577 0 Loop time of 1.1157 on 1 procs for 665 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 = -22.9342922434 -22.9345765018 -22.9345765018 Force two-norm initial, final = 0.105656 1.34127e-07 Force max component initial, final = 0.100914 6.50101e-08 Final line search alpha, max atom move = 1 6.50101e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9464 | 0.9464 | 0.9464 | 0.0 | 84.83 Neigh | 0.017307 | 0.017307 | 0.017307 | 0.0 | 1.55 Comm | 0.047931 | 0.047931 | 0.047931 | 0.0 | 4.30 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.07 Other | | 0.1031 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59584 ave 59584 max 59584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59584 Ave neighs/atom = 513.655 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 : 1158628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158628 -22.930444 -22.930444 20.81189 -8.5934541 4.4305486 66.598575 -22.930444 0 1158700 -22.930578 -22.930578 -2.8453035 -1.0668132 -7.0919247 -0.3771725 -22.930578 0 1158800 -22.93058 -22.93058 -0.090781397 -0.11483494 0.030897014 -0.18840626 -22.93058 0 1158900 -22.93058 -22.93058 -0.0043365947 -0.0069801978 -0.0019141206 -0.0041154658 -22.93058 0 1158997 -22.93058 -22.93058 -4.0707393e-06 -9.5009396e-06 2.4950013e-06 -5.2062796e-06 -22.93058 0 Loop time of 0.575033 on 1 procs for 369 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9304438608 -22.9305797115 -22.9305797115 Force two-norm initial, final = 0.0725123 3.81898e-07 Force max component initial, final = 0.0691359 8.25171e-08 Final line search alpha, max atom move = 0.5 4.12586e-08 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47786 | 0.47786 | 0.47786 | 0.0 | 83.10 Neigh | 0.015416 | 0.015416 | 0.015416 | 0.0 | 2.68 Comm | 0.021094 | 0.021094 | 0.021094 | 0.0 | 3.67 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.07 Other | | 0.06018 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59504 ave 59504 max 59504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59504 Ave neighs/atom = 512.966 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 : 1158997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158997 -22.928315 -22.928315 12.506071 -3.0486315 2.7881012 37.778743 -22.928315 0 1159000 -22.92832 -22.92832 14.18057 6.3515216 4.1034115 32.086776 -22.92832 0 1159100 -22.928358 -22.928358 0.065864454 0.093166323 0.10467479 -0.00024775027 -22.928358 0 1159200 -22.928358 -22.928358 -0.039217763 -0.016764916 -0.029849864 -0.07103851 -22.928358 0 1159300 -22.928358 -22.928358 -4.3178101e-06 -6.8939522e-06 -2.4074356e-05 1.8014878e-05 -22.928358 0 1159352 -22.928358 -22.928358 2.1297472e-09 -1.45785e-08 2.3735948e-07 -2.1639174e-07 -22.928358 0 Loop time of 0.528329 on 1 procs for 355 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 = -22.9283151454 -22.9283583402 -22.9283583402 Force two-norm initial, final = 0.0409045 1.11039e-08 Force max component initial, final = 0.0392242 3.25299e-09 Final line search alpha, max atom move = 0.5 1.62649e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4441 | 0.4441 | 0.4441 | 0.0 | 84.06 Neigh | 0.010366 | 0.010366 | 0.010366 | 0.0 | 1.96 Comm | 0.019004 | 0.019004 | 0.019004 | 0.0 | 3.60 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.07 Other | | 0.05442 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59512 ave 59512 max 59512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59512 Ave neighs/atom = 513.034 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 : 1159352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159352 -22.927881 -22.927881 1.9716767 -1.5276634 0.36167733 7.0810162 -22.927881 0 1159400 -22.927882 -22.927882 -0.057320423 -0.0637169 -0.028596974 -0.079647395 -22.927882 0 1159500 -22.927883 -22.927883 -0.0054517291 -0.005479608 -0.039877466 0.029001887 -22.927883 0 1159600 -22.927883 -22.927883 0.019068749 0.02060385 0.017840073 0.018762323 -22.927883 0 1159700 -22.927883 -22.927883 -0.021835293 -0.013261348 -0.026864783 -0.025379749 -22.927883 0 1159800 -22.927883 -22.927883 0.0016330248 -0.0031044619 0.0029447282 0.0050588081 -22.927883 0 1159900 -22.927883 -22.927883 0.00016037109 0.00020082791 0.00032730635 -4.7020992e-05 -22.927883 0 1160000 -22.927883 -22.927883 0.00015152638 2.1983474e-05 -0.00043654358 0.00086913924 -22.927883 0 1160058 -22.927883 -22.927883 -5.2929902e-07 -1.2222171e-05 2.1850378e-05 -1.1216104e-05 -22.927883 0 Loop time of 1.45496 on 1 procs for 706 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9278806821 -22.9278825063 -22.9278825063 Force two-norm initial, final = 0.00786298 2.86622e-07 Force max component initial, final = 0.00735264 7.31869e-08 Final line search alpha, max atom move = 0.5 3.65934e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2468 | 1.2468 | 1.2468 | 0.0 | 85.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038152 | 0.038152 | 0.038152 | 0.0 | 2.62 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.05 Other | | 0.1691 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59501 ave 59501 max 59501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59501 Ave neighs/atom = 512.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160058 -22.929152 -22.929152 -5.8320638 3.5044485 -0.96929327 -20.031347 -22.929152 0 1160100 -22.929165 -22.929165 -0.82037747 -1.1984959 -0.50392441 -0.75871208 -22.929165 0 1160200 -22.929165 -22.929165 -0.019685744 -0.033007671 -0.15058383 0.12453427 -22.929165 0 1160300 -22.929165 -22.929165 -0.0012153411 -0.00011118148 0.0014222524 -0.0049570941 -22.929165 0 1160400 -22.929165 -22.929165 0.00095502937 0.0027443854 0.0013278316 -0.0012071289 -22.929165 0 1160500 -22.929165 -22.929165 0.00037537631 -6.1621113e-05 0.00077137123 0.00041637879 -22.929165 0 1160600 -22.929165 -22.929165 0.00018110146 0.00018878461 0.00020382035 0.00015069943 -22.929165 0 1160700 -22.929165 -22.929165 1.403259e-06 4.2680927e-06 -9.732766e-07 9.1496098e-07 -22.929165 0 1160800 -22.929165 -22.929165 -6.3944394e-06 -2.6401724e-06 -1.0311339e-05 -6.2318065e-06 -22.929165 0 1160900 -22.929165 -22.929165 -5.6619562e-08 2.4300207e-08 -1.7883331e-07 -1.5325581e-08 -22.929165 0 1160938 -22.929165 -22.929165 -3.0134824e-09 -5.3833196e-09 5.7367085e-10 -4.2307986e-09 -22.929165 0 Loop time of 2.48789 on 1 procs for 880 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 = -22.9291523238 -22.9291654284 -22.9291654284 Force two-norm initial, final = 0.0219415 8.81642e-12 Force max component initial, final = 0.0208001 5.5896e-12 Final line search alpha, max atom move = 1 5.5896e-12 Iterations, force evaluations = 880 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1187 | 2.1187 | 2.1187 | 0.0 | 85.16 Neigh | 0.0046918 | 0.0046918 | 0.0046918 | 0.0 | 0.19 Comm | 0.11152 | 0.11152 | 0.11152 | 0.0 | 4.48 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.04 Other | | 0.2518 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160938 -22.932124 -22.932124 -15.177279 5.7493192 -3.2178793 -48.063278 -22.932124 0 1161000 -22.932198 -22.932198 0.16322573 0.087759472 0.80311326 -0.40119553 -22.932198 0 1161100 -22.932199 -22.932199 -0.040162232 -0.34177041 0.19698618 0.024297532 -22.932199 0 1161190 -22.932199 -22.932199 0.00017337752 0.0002195361 -0.00059550814 0.00089610459 -22.932199 0 Loop time of 0.519108 on 1 procs for 252 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 = -22.9321240321 -22.9321993942 -22.9321993942 Force two-norm initial, final = 0.052253 1.22185e-06 Force max component initial, final = 0.0499054 9.30452e-07 Final line search alpha, max atom move = 1 9.30452e-07 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43099 | 0.43099 | 0.43099 | 0.0 | 83.03 Neigh | 0.015919 | 0.015919 | 0.015919 | 0.0 | 3.07 Comm | 0.014635 | 0.014635 | 0.014635 | 0.0 | 2.82 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.01 Modify | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.06 Other | | 0.05722 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161190 -22.936819 -22.936819 -23.959527 7.9954393 -5.0331591 -74.840862 -22.936819 0 1161200 -22.936962 -22.936962 -32.676181 -56.467211 -28.964494 -12.59684 -22.936962 0 1161300 -22.937006 -22.937006 -0.1041575 -0.26617359 0.0257874 -0.072086302 -22.937006 0 1161400 -22.937006 -22.937006 -0.0097309051 -0.0046990557 -0.0061210272 -0.018372632 -22.937006 0 1161500 -22.937006 -22.937006 -1.8952145e-06 2.8864926e-06 -5.0737712e-05 4.2165576e-05 -22.937006 0 1161551 -22.937006 -22.937006 -6.9867841e-08 -4.495106e-08 -1.0542405e-07 -5.9228414e-08 -22.937006 0 Loop time of 0.616339 on 1 procs for 361 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 = -22.93681943 -22.9370059799 -22.9370059799 Force two-norm initial, final = 0.0812703 8.13803e-09 Force max component initial, final = 0.0777 1.87521e-09 Final line search alpha, max atom move = 0.5 9.37606e-10 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50574 | 0.50574 | 0.50574 | 0.0 | 82.06 Neigh | 0.024188 | 0.024188 | 0.024188 | 0.0 | 3.92 Comm | 0.022331 | 0.022331 | 0.022331 | 0.0 | 3.62 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.07 Other | | 0.06357 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 1161551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161551 -22.943272 -22.943272 -32.882413 10.050647 -7.3074425 -101.39044 -22.943272 0 1161600 -22.943604 -22.943604 -3.4009221 -9.7669261 10.469037 -10.904877 -22.943604 0 1161700 -22.943617 -22.943617 1.1700762 1.0775086 1.5981126 0.83460737 -22.943617 0 1161800 -22.943618 -22.943618 0.3200989 0.59575994 0.4131042 -0.048567447 -22.943618 0 1161900 -22.943618 -22.943618 0.035899887 -0.036888819 0.27977446 -0.13518598 -22.943618 0 1162000 -22.943618 -22.943618 0.020394742 0.014208066 0.021259238 0.025716923 -22.943618 0 1162100 -22.943618 -22.943618 0.0032221561 0.016496271 0.0061383435 -0.012968146 -22.943618 0 1162200 -22.943618 -22.943618 8.1843043e-05 -0.00011747177 0.00013546656 0.00022753434 -22.943618 0 1162300 -22.943618 -22.943618 -2.3257409e-05 -2.3937041e-05 -3.8633028e-05 -7.2021565e-06 -22.943618 0 1162400 -22.943618 -22.943618 -7.7665932e-07 -1.1536469e-06 -2.791349e-07 -8.9719619e-07 -22.943618 0 1162500 -22.943618 -22.943618 -3.3887416e-07 -8.4567928e-07 -2.5300536e-07 8.2062176e-08 -22.943618 0 1162587 -22.943618 -22.943618 1.7169823e-08 3.0375273e-08 2.9466625e-09 1.8187534e-08 -22.943618 0 Loop time of 1.90842 on 1 procs for 1036 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 = -22.9432715173 -22.9436177043 -22.9436177043 Force two-norm initial, final = 0.110018 3.69501e-11 Force max component initial, final = 0.105244 3.15206e-11 Final line search alpha, max atom move = 1 3.15206e-11 Iterations, force evaluations = 1036 2071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6334 | 1.6334 | 1.6334 | 0.0 | 85.59 Neigh | 0.021624 | 0.021624 | 0.021624 | 0.0 | 1.13 Comm | 0.060406 | 0.060406 | 0.060406 | 0.0 | 3.17 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.02 Modify | 0.0011914 | 0.0011914 | 0.0011914 | 0.0 | 0.06 Other | | 0.1915 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 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 : 1162587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162587 -22.951499 -22.951499 -41.120485 11.717371 -8.961456 -126.11737 -22.951499 0 1162600 -22.951944 -22.951944 8.0061365 3.4691847 -0.10422855 20.653453 -22.951944 0 1162700 -22.952045 -22.952045 -0.15491018 0.45556425 0.47755623 -1.397851 -22.952045 0 1162800 -22.952046 -22.952046 0.12283479 0.32441424 -0.1685548 0.21264494 -22.952046 0 1162900 -22.952047 -22.952047 -0.056868299 -0.099473984 0.037192921 -0.10832383 -22.952047 0 1163000 -22.952047 -22.952047 0.0038380903 0.015087258 -0.0063300259 0.0027570385 -22.952047 0 1163100 -22.952047 -22.952047 2.7473506e-06 -4.4059996e-07 6.5485956e-05 -5.6803304e-05 -22.952047 0 1163200 -22.952047 -22.952047 9.8091649e-06 1.8566737e-05 1.8476348e-05 -7.6155902e-06 -22.952047 0 1163293 -22.952047 -22.952047 -3.8828022e-11 1.1724416e-10 -1.262614e-10 -1.0746682e-10 -22.952047 0 Loop time of 1.46965 on 1 procs for 706 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9514990332 -22.9520466115 -22.9520466115 Force two-norm initial, final = 0.136788 2.04043e-11 Force max component initial, final = 0.130876 3.76698e-12 Final line search alpha, max atom move = 0.5 1.88349e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.216 | 1.216 | 1.216 | 0.0 | 82.74 Neigh | 0.053131 | 0.053131 | 0.053131 | 0.0 | 3.62 Comm | 0.044645 | 0.044645 | 0.044645 | 0.0 | 3.04 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.06 Other | | 0.1548 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 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 : 1163293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163293 -22.961478 -22.961478 -47.901806 13.683867 -10.232036 -147.15725 -22.961478 0 1163300 -22.962 -22.962 7.7789621 10.389726 6.0863828 6.8607775 -22.962 0 1163400 -22.962241 -22.962241 -1.0573672 7.4167071 -8.9654328 -1.6233759 -22.962241 0 1163500 -22.962247 -22.962247 0.35418526 0.33417468 0.21326194 0.51511915 -22.962247 0 1163600 -22.962247 -22.962247 -0.0047186948 -0.0058047071 0.052538081 -0.060889459 -22.962247 0 1163700 -22.962247 -22.962247 -0.0003134031 -0.0012903938 0.00052447366 -0.00017428919 -22.962247 0 1163800 -22.962247 -22.962247 6.8490165e-05 -6.8865099e-06 0.00010625019 0.00010610681 -22.962247 0 1163900 -22.962247 -22.962247 1.8978422e-06 1.7878892e-06 1.4739186e-06 2.4317187e-06 -22.962247 0 1164000 -22.962247 -22.962247 -3.3122986e-08 -4.3915413e-08 -1.9529246e-08 -3.5924299e-08 -22.962247 0 1164033 -22.962247 -22.962247 4.9872981e-10 2.5194261e-09 5.8701526e-10 -1.6102519e-09 -22.962247 0 Loop time of 1.97625 on 1 procs for 740 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 = -22.9614784356 -22.9622473423 -22.9622473423 Force two-norm initial, final = 0.159727 5.70566e-12 Force max component initial, final = 0.15266 2.6125e-12 Final line search alpha, max atom move = 1 2.6125e-12 Iterations, force evaluations = 740 1479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6925 | 1.6925 | 1.6925 | 0.0 | 85.64 Neigh | 0.078979 | 0.078979 | 0.078979 | 0.0 | 4.00 Comm | 0.046042 | 0.046042 | 0.046042 | 0.0 | 2.33 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.04 Other | | 0.1577 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 1164033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164033 -22.973043 -22.973043 -54.280951 14.251872 -11.62466 -165.47007 -22.973043 0 1164100 -22.974007 -22.974007 -1.8363384 -13.612426 4.8311163 3.2722945 -22.974007 0 1164200 -22.974037 -22.974037 -0.023513932 0.020001476 0.4667696 -0.55731287 -22.974037 0 1164300 -22.974038 -22.974038 0.1990104 0.12905342 0.093906853 0.37407093 -22.974038 0 1164400 -22.974038 -22.974038 0.031216221 0.058654953 0.094020299 -0.05902659 -22.974038 0 1164500 -22.974038 -22.974038 0.040399869 0.034118485 0.065028171 0.02205295 -22.974038 0 1164600 -22.974038 -22.974038 0.018459118 0.019695441 0.024800197 0.010881716 -22.974038 0 1164700 -22.974038 -22.974038 0.0053934549 0.014121207 0.007806202 -0.0057470443 -22.974038 0 1164800 -22.974038 -22.974038 0.0002596926 -0.0015937011 0.00020532089 0.002167458 -22.974038 0 1164900 -22.974038 -22.974038 -4.327327e-05 -0.00069597192 0.00043296305 0.00013318906 -22.974038 0 1165000 -22.974038 -22.974038 -1.0580195e-06 -4.3676111e-06 -7.5114028e-07 1.944693e-06 -22.974038 0 1165100 -22.974038 -22.974038 -3.2922695e-08 -5.2662832e-08 -4.7811511e-08 1.7062592e-09 -22.974038 0 1165129 -22.974038 -22.974038 4.1181482e-07 4.0434159e-07 3.9359344e-07 4.3750942e-07 -22.974038 0 Loop time of 2.07601 on 1 procs for 1096 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 = -22.9730429521 -22.9740377318 -22.9740377318 Force two-norm initial, final = 0.179579 7.41225e-10 Force max component initial, final = 0.171594 4.53714e-10 Final line search alpha, max atom move = 1 4.53714e-10 Iterations, force evaluations = 1096 2191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7496 | 1.7496 | 1.7496 | 0.0 | 84.28 Neigh | 0.053146 | 0.053146 | 0.053146 | 0.0 | 2.56 Comm | 0.061299 | 0.061299 | 0.061299 | 0.0 | 2.95 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0011744 | 0.0011744 | 0.0011744 | 0.0 | 0.06 Other | | 0.2105 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 1165129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165129 -22.985869 -22.985869 -58.778087 13.77281 -13.004869 -177.1022 -22.985869 0 1165200 -22.986993 -22.986993 -1.0019326 -0.73012924 -0.15332834 -2.1223402 -22.986993 0 1165300 -22.987037 -22.987037 0.26889484 0.55607858 0.36133818 -0.11073225 -22.987037 0 1165400 -22.987037 -22.987037 0.02211546 0.0093316973 0.044193336 0.012821346 -22.987037 0 1165500 -22.987037 -22.987037 0.019491213 0.011074374 0.021713141 0.025686124 -22.987037 0 1165600 -22.987037 -22.987037 0.0007235907 0.0012284948 -0.00026832258 0.0012105999 -22.987037 0 1165700 -22.987037 -22.987037 1.4348451e-06 1.582306e-06 1.885728e-06 8.3650117e-07 -22.987037 0 1165800 -22.987037 -22.987037 1.3223288e-09 -1.2233896e-08 2.0306985e-08 -4.1061023e-09 -22.987037 0 1165900 -22.987037 -22.987037 4.5506233e-10 6.4447577e-10 -3.0327215e-10 1.0239834e-09 -22.987037 0 1165901 -22.987037 -22.987037 -2.6381148e-09 -1.5541125e-09 -5.2722249e-09 -1.0880069e-09 -22.987037 0 Loop time of 1.24886 on 1 procs for 772 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 = -22.9858685414 -22.9870369325 -22.9870369325 Force two-norm initial, final = 0.192248 5.85885e-12 Force max component initial, final = 0.183578 5.46292e-12 Final line search alpha, max atom move = 1 5.46292e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0462 | 1.0462 | 1.0462 | 0.0 | 83.77 Neigh | 0.03132 | 0.03132 | 0.03132 | 0.0 | 2.51 Comm | 0.042408 | 0.042408 | 0.042408 | 0.0 | 3.40 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.07 Other | | 0.1279 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 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 : 1165901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165901 -22.999245 -22.999245 -59.199972 12.733143 -11.984491 -178.34857 -22.999245 0 1166000 -23.000451 -23.000451 -0.21462234 -0.11991378 -0.41234755 -0.11160568 -23.000451 0 1166100 -23.000456 -23.000456 0.76889336 0.78366947 1.5365416 -0.013531029 -23.000456 0 1166200 -23.000456 -23.000456 0.0099296013 0.030991812 -0.025886287 0.024683279 -23.000456 0 1166300 -23.000456 -23.000456 0.0011270703 0.0018921277 -0.013907718 0.015396801 -23.000456 0 1166400 -23.000456 -23.000456 -0.00044429498 -0.0013679014 -0.0011485503 0.0011835668 -23.000456 0 1166500 -23.000456 -23.000456 7.1236276e-05 -2.138518e-05 1.1161677e-05 0.00022393233 -23.000456 0 1166600 -23.000456 -23.000456 5.8803266e-05 7.9979303e-05 7.5264152e-05 2.1166343e-05 -23.000456 0 1166607 -23.000456 -23.000456 1.6078937e-09 -6.8578953e-07 8.2864344e-07 -1.3803023e-07 -23.000456 0 Loop time of 2.16208 on 1 procs for 706 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9992454877 -23.0004561129 -23.0004561129 Force two-norm initial, final = 0.193571 9.97197e-09 Force max component initial, final = 0.184787 2.25225e-09 Final line search alpha, max atom move = 0.5 1.12613e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8038 | 1.8038 | 1.8038 | 0.0 | 83.43 Neigh | 0.050729 | 0.050729 | 0.050729 | 0.0 | 2.35 Comm | 0.057924 | 0.057924 | 0.057924 | 0.0 | 2.68 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.04 Other | | 0.2486 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 1166607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166607 -23.011942 -23.011942 -55.166775 9.9728922 -11.197033 -164.27618 -23.011942 0 1166700 -23.012964 -23.012964 -0.38350158 -1.3469033 -0.1592322 0.35563074 -23.012964 0 1166800 -23.012976 -23.012976 -0.38780289 -0.5436469 0.2271717 -0.84693348 -23.012976 0 1166900 -23.012976 -23.012976 0.057043551 0.038947768 0.022033065 0.11014982 -23.012976 0 1167000 -23.012976 -23.012976 0.018749077 0.049478861 0.035575059 -0.028806688 -23.012976 0 1167100 -23.012976 -23.012976 0.0014089188 0.016175023 -0.0029140155 -0.0090342513 -23.012976 0 1167200 -23.012976 -23.012976 0.007569551 0.0052296588 0.0092667404 0.0082122539 -23.012976 0 1167300 -23.012976 -23.012976 0.0021632451 0.001236517 -0.0031682755 0.0084214937 -23.012976 0 1167347 -23.012976 -23.012976 -0.0012510018 -0.0053341797 -0.00013057566 0.0017117499 -23.012976 0 Loop time of 1.59158 on 1 procs for 740 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 = -23.011942147 -23.0129761843 -23.0129761843 Force two-norm initial, final = 0.178289 6.03748e-06 Force max component initial, final = 0.170132 5.52139e-06 Final line search alpha, max atom move = 1 5.52139e-06 Iterations, force evaluations = 740 1479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2759 | 1.2759 | 1.2759 | 0.0 | 80.16 Neigh | 0.059021 | 0.059021 | 0.059021 | 0.0 | 3.71 Comm | 0.058615 | 0.058615 | 0.058615 | 0.0 | 3.68 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.06 Other | | 0.197 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 1167347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167347 -23.022108 -23.022108 -44.402128 4.4934451 -8.1236585 -129.57617 -23.022108 0 1167400 -23.022698 -23.022698 2.7604273 -12.968247 19.316638 1.9328911 -23.022698 0 1167500 -23.022738 -23.022738 -0.12734243 -0.1739453 0.40898751 -0.6170695 -23.022738 0 1167600 -23.022738 -23.022738 0.22167033 0.15281139 0.0040341704 0.50816542 -23.022738 0 1167700 -23.022738 -23.022738 6.9046202e-05 -0.003181739 0.0031201642 0.00026871345 -23.022738 0 1167727 -23.022738 -23.022738 8.6007238e-05 0.00017061104 -1.4691783e-06 8.8879853e-05 -23.022738 0 Loop time of 0.798531 on 1 procs for 380 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0221082149 -23.0227382828 -23.0227382828 Force two-norm initial, final = 0.14038 6.36617e-07 Force max component initial, final = 0.134143 1.7655e-07 Final line search alpha, max atom move = 0.5 8.82752e-08 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59431 | 0.59431 | 0.59431 | 0.0 | 74.43 Neigh | 0.091518 | 0.091518 | 0.091518 | 0.0 | 11.46 Comm | 0.026503 | 0.026503 | 0.026503 | 0.0 | 3.32 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.06 Other | | 0.08564 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 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 : 1167727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167727 -23.027581 -23.027581 -23.183981 -0.22923075 -2.0697945 -67.252919 -23.027581 0 1167800 -23.027746 -23.027746 -0.55372802 -0.80736727 -1.4897064 0.63588961 -23.027746 0 1167900 -23.027749 -23.027749 -0.0097613544 -0.02764065 -0.040079781 0.038436368 -23.027749 0 1167993 -23.027749 -23.027749 -0.0026599173 -0.000762786 -0.0040760029 -0.003140963 -23.027749 0 Loop time of 0.847445 on 1 procs for 266 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0275812783 -23.0277486528 -23.0277486528 Force two-norm initial, final = 0.0728027 9.37368e-06 Force max component initial, final = 0.0696022 4.21782e-06 Final line search alpha, max atom move = 1 4.21782e-06 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69245 | 0.69245 | 0.69245 | 0.0 | 81.71 Neigh | 0.021508 | 0.021508 | 0.021508 | 0.0 | 2.54 Comm | 0.026971 | 0.026971 | 0.026971 | 0.0 | 3.18 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.01 Modify | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.03 Other | | 0.1062 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 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 : 1167993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167993 -23.026835 -23.026835 4.4835735 -5.3191864 5.8092783 12.960629 -23.026835 0 1168000 -23.026839 -23.026839 -0.86454649 -1.2547313 -0.59261147 -0.74629667 -23.026839 0 1168100 -23.02684 -23.02684 0.098757837 0.20936072 0.077227702 0.0096850857 -23.02684 0 1168200 -23.026841 -23.026841 0.0087026901 0.0088097095 0.0024194317 0.014878929 -23.026841 0 1168300 -23.026841 -23.026841 0.0014720523 0.00088658972 0.00069269413 0.002836873 -23.026841 0 1168400 -23.026841 -23.026841 3.5656045e-05 9.5634824e-05 -0.00032969246 0.00034102577 -23.026841 0 1168500 -23.026841 -23.026841 -1.6158446e-05 6.8207553e-05 0.00012669724 -0.00024338013 -23.026841 0 1168545 -23.026841 -23.026841 1.9618723e-05 0.00010304729 -0.00019345099 0.00014925987 -23.026841 0 Loop time of 1.88799 on 1 procs for 552 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 = -23.0268345251 -23.0268405078 -23.0268405078 Force two-norm initial, final = 0.0162014 3.23966e-07 Force max component initial, final = 0.0134114 2.00179e-07 Final line search alpha, max atom move = 1 2.00179e-07 Iterations, force evaluations = 552 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6154 | 1.6154 | 1.6154 | 0.0 | 85.56 Neigh | 0.018904 | 0.018904 | 0.018904 | 0.0 | 1.00 Comm | 0.049625 | 0.049625 | 0.049625 | 0.0 | 2.63 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.04 Other | | 0.2032 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168545 -23.020083 -23.020083 30.867069 -13.055932 13.045488 92.611651 -23.020083 0 1168600 -23.02037 -23.02037 1.419248 0.74127403 5.8117798 -2.2953098 -23.02037 0 1168700 -23.020376 -23.020376 0.019473217 -0.0021101347 0.0031300735 0.057399712 -23.020376 0 1168800 -23.020376 -23.020376 0.0074845155 0.017460662 0.083888639 -0.078895754 -23.020376 0 1168900 -23.020376 -23.020376 0.0005373095 0.0076785424 -0.00061791055 -0.0054487033 -23.020376 0 1169000 -23.020376 -23.020376 -0.0010925741 -0.0016021384 -0.0015016449 -0.00017393882 -23.020376 0 1169095 -23.020376 -23.020376 0.001594109 -0.00046139515 0.001803611 0.0034401111 -23.020376 0 Loop time of 1.75486 on 1 procs for 550 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 = -23.0200833548 -23.0203760303 -23.0203760303 Force two-norm initial, final = 0.10209 4.05335e-06 Force max component initial, final = 0.0958352 3.55966e-06 Final line search alpha, max atom move = 1 3.55966e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4684 | 1.4684 | 1.4684 | 0.0 | 83.67 Neigh | 0.040064 | 0.040064 | 0.040064 | 0.0 | 2.28 Comm | 0.065413 | 0.065413 | 0.065413 | 0.0 | 3.73 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.04 Other | | 0.1802 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 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 : 1169095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169095 -23.009258 -23.009258 53.09239 -16.25816 18.466672 157.06866 -23.009258 0 1169100 -23.00974 -23.00974 -111.24498 -124.67756 -79.445259 -129.61212 -23.00974 0 1169200 -23.010033 -23.010033 -6.350033 -9.1790482 -4.8473594 -5.0236914 -23.010033 0 1169300 -23.010036 -23.010036 0.42525229 0.078251046 0.51924537 0.67826047 -23.010036 0 1169400 -23.010037 -23.010037 0.15557485 0.39353163 0.28787589 -0.21468298 -23.010037 0 1169500 -23.010037 -23.010037 0.0062309006 -0.072589963 -0.10765736 0.19894003 -23.010037 0 1169600 -23.010037 -23.010037 0.00028039287 0.00035561298 0.00028866566 0.00019689998 -23.010037 0 1169700 -23.010037 -23.010037 -7.2581868e-06 4.8199458e-07 -9.5421864e-06 -1.2714369e-05 -23.010037 0 1169713 -23.010037 -23.010037 -3.7663401e-05 -3.8884491e-05 -4.0005091e-05 -3.410062e-05 -23.010037 0 Loop time of 1.16808 on 1 procs for 618 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 = -23.0092579967 -23.0100372215 -23.0100372215 Force two-norm initial, final = 0.171689 7.27469e-08 Force max component initial, final = 0.162566 4.14153e-08 Final line search alpha, max atom move = 1 4.14153e-08 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92178 | 0.92178 | 0.92178 | 0.0 | 78.91 Neigh | 0.035184 | 0.035184 | 0.035184 | 0.0 | 3.01 Comm | 0.038881 | 0.038881 | 0.038881 | 0.0 | 3.33 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.06 Other | | 0.1713 | | | 14.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 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 : 1169713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169713 -22.996697 -22.996697 64.587421 -17.962889 21.170957 190.55419 -22.996697 0 1169800 -22.997806 -22.997806 -0.84307275 -0.71744982 -1.441207 -0.37056142 -22.997806 0 1169900 -22.997812 -22.997812 0.70731044 0.59058892 0.49590143 1.035441 -22.997812 0 1170000 -22.997812 -22.997812 0.27597244 0.23920472 0.38322257 0.20549003 -22.997812 0 1170100 -22.997812 -22.997812 -8.8739812e-05 -0.0033084287 0.0017485356 0.0012936737 -22.997812 0 1170200 -22.997812 -22.997812 -0.0037027618 -0.0054848755 -0.004731735 -0.00089167489 -22.997812 0 1170300 -22.997812 -22.997812 -0.0027770964 0.0018048061 -0.0019479865 -0.0081881089 -22.997812 0 1170400 -22.997812 -22.997812 0.00049992633 0.0004667097 0.00069516134 0.00033790795 -22.997812 0 1170419 -22.997812 -22.997812 -6.1664062e-07 -6.7342919e-06 2.5518978e-05 -2.0634608e-05 -22.997812 0 Loop time of 2.03214 on 1 procs for 706 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.996697481 -22.9978119159 -22.9978119159 Force two-norm initial, final = 0.207972 3.84864e-07 Force max component initial, final = 0.197286 7.10478e-08 Final line search alpha, max atom move = 0.5 3.55239e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6625 | 1.6625 | 1.6625 | 0.0 | 81.81 Neigh | 0.076741 | 0.076741 | 0.076741 | 0.0 | 3.78 Comm | 0.067789 | 0.067789 | 0.067789 | 0.0 | 3.34 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.04 Other | | 0.2242 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 29 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170419 -22.984136 -22.984136 65.299263 -21.780984 20.389398 197.28937 -22.984136 0 1170500 -22.98531 -22.98531 -4.3451995 -3.4643317 -5.0625133 -4.5087534 -22.98531 0 1170600 -22.985319 -22.985319 0.04169262 0.059766728 0.027811419 0.037499714 -22.985319 0 1170700 -22.985319 -22.985319 0.027149369 -0.0084558798 0.020814846 0.069089142 -22.985319 0 1170800 -22.985319 -22.985319 0.0088043042 -0.1385043 0.10369242 0.061224799 -22.985319 0 1170900 -22.985319 -22.985319 0.001061589 0.001339252 0.00059711138 0.0012484037 -22.985319 0 1170918 -22.985319 -22.985319 0.00027682024 -3.0262283e-05 0.00013820276 0.00072252025 -22.985319 0 Loop time of 1.28331 on 1 procs for 499 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 = -22.9841363331 -22.9853189196 -22.9853189196 Force two-norm initial, final = 0.215501 1.01873e-06 Force max component initial, final = 0.204339 7.48297e-07 Final line search alpha, max atom move = 1 7.48297e-07 Iterations, force evaluations = 499 997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0571 | 1.0571 | 1.0571 | 0.0 | 82.37 Neigh | 0.046883 | 0.046883 | 0.046883 | 0.0 | 3.65 Comm | 0.045089 | 0.045089 | 0.045089 | 0.0 | 3.51 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.05 Other | | 0.1335 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 31 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 : 1170918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170918 -22.972568 -22.972568 63.19617 -19.535684 18.692421 190.43177 -22.972568 0 1171000 -22.973626 -22.973626 -0.62543356 -0.64379646 -0.45121451 -0.7812897 -22.973626 0 1171100 -22.973634 -22.973634 -0.53686682 -0.91238012 -0.26920313 -0.4290172 -22.973634 0 1171200 -22.973634 -22.973634 0.020622808 0.021739672 0.02171568 0.018413072 -22.973634 0 1171300 -22.973634 -22.973634 0.00076591158 0.0014685412 0.00060930992 0.00021988365 -22.973634 0 1171400 -22.973634 -22.973634 -0.00023521565 -9.9091502e-05 -0.00056409424 -4.2461224e-05 -22.973634 0 1171500 -22.973634 -22.973634 2.3777133e-06 3.6729389e-06 1.2576381e-06 2.2025631e-06 -22.973634 0 1171535 -22.973634 -22.973634 -4.472595e-08 -1.2604181e-07 4.108583e-07 -4.1899434e-07 -22.973634 0 Loop time of 1.37398 on 1 procs for 617 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 = -22.9725676 -22.9736340072 -22.9736340072 Force two-norm initial, final = 0.20744 6.26131e-10 Force max component initial, final = 0.197318 4.34128e-10 Final line search alpha, max atom move = 1 4.34128e-10 Iterations, force evaluations = 617 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.122 | 1.122 | 1.122 | 0.0 | 81.66 Neigh | 0.029049 | 0.029049 | 0.029049 | 0.0 | 2.11 Comm | 0.073749 | 0.073749 | 0.073749 | 0.0 | 5.37 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.05 Other | | 0.1483 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 25 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 : 1171535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171535 -22.962501 -22.962501 55.203762 -18.446832 16.149435 167.90868 -22.962501 0 1171600 -22.96332 -22.96332 4.3641739 7.7597635 1.3095587 4.0231994 -22.96332 0 1171700 -22.963339 -22.963339 0.30156338 0.25162209 0.49090246 0.1621656 -22.963339 0 1171800 -22.96334 -22.96334 0.21899408 0.072251848 0.027929114 0.55680128 -22.96334 0 1171900 -22.96334 -22.96334 0.21907126 0.21516275 0.2299039 0.21214714 -22.96334 0 1172000 -22.96334 -22.96334 0.0050769404 -0.0095459386 0.0072211458 0.017555614 -22.96334 0 1172100 -22.96334 -22.96334 -0.00047139159 0.00037095909 -0.001560578 -0.00022455591 -22.96334 0 1172200 -22.96334 -22.96334 -1.9395961e-06 -2.5078043e-06 1.3806967e-06 -4.6916808e-06 -22.96334 0 1172300 -22.96334 -22.96334 7.2638178e-06 1.0373963e-05 4.9273544e-06 6.4901361e-06 -22.96334 0 1172400 -22.96334 -22.96334 -1.0054024e-08 -9.9716857e-09 -3.6130709e-09 -1.6577314e-08 -22.96334 0 1172480 -22.96334 -22.96334 1.8207774e-10 1.1141071e-09 3.8617327e-09 -4.4296065e-09 -22.96334 0 Loop time of 2.1662 on 1 procs for 945 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 = -22.96250056 -22.963339777 -22.963339777 Force two-norm initial, final = 0.183046 6.37862e-12 Force max component initial, final = 0.174051 4.59153e-12 Final line search alpha, max atom move = 1 4.59153e-12 Iterations, force evaluations = 945 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8411 | 1.8411 | 1.8411 | 0.0 | 84.99 Neigh | 0.028883 | 0.028883 | 0.028883 | 0.0 | 1.33 Comm | 0.056074 | 0.056074 | 0.056074 | 0.0 | 2.59 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0011673 | 0.0011673 | 0.0011673 | 0.0 | 0.05 Other | | 0.2387 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 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 : 1172480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172480 -22.954125 -22.954125 46.377621 -15.654737 13.162299 141.6253 -22.954125 0 1172500 -22.954667 -22.954667 14.602006 0.66203383 -3.4357479 46.579731 -22.954667 0 1172600 -22.954723 -22.954723 -0.04925356 -0.37090638 -0.56317637 0.78632207 -22.954723 0 1172700 -22.954723 -22.954723 0.023667758 0.039457068 -0.083650511 0.11519672 -22.954723 0 1172800 -22.954723 -22.954723 0.12688218 0.14354498 0.15017161 0.086929945 -22.954723 0 1172900 -22.954723 -22.954723 -0.00024333321 -0.0051523146 0.0033094785 0.0011128364 -22.954723 0 1173000 -22.954723 -22.954723 -1.7586967e-05 -1.9573238e-05 -1.841357e-05 -1.4774093e-05 -22.954723 0 1173054 -22.954723 -22.954723 -3.4313521e-06 -9.0224137e-06 1.1856348e-06 -2.4572774e-06 -22.954723 0 Loop time of 1.03034 on 1 procs for 574 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 = -22.9541248092 -22.9547234165 -22.9547234165 Force two-norm initial, final = 0.154288 9.85004e-09 Force max component initial, final = 0.14686 9.35931e-09 Final line search alpha, max atom move = 1 9.35931e-09 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8628 | 0.8628 | 0.8628 | 0.0 | 83.74 Neigh | 0.029669 | 0.029669 | 0.029669 | 0.0 | 2.88 Comm | 0.032635 | 0.032635 | 0.032635 | 0.0 | 3.17 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.06 Other | | 0.1045 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 1173054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173054 -22.94752 -22.94752 36.647239 -12.647803 10.344226 112.2453 -22.94752 0 1173100 -22.947886 -22.947886 -0.37094282 3.7338114 -5.5064233 0.65978347 -22.947886 0 1173200 -22.9479 -22.9479 -0.050274939 -0.17511825 -0.042819731 0.067113166 -22.9479 0 1173300 -22.9479 -22.9479 0.013488396 0.011639054 0.013354149 0.015471986 -22.9479 0 1173400 -22.9479 -22.9479 -0.00065679155 -0.0019995098 -2.1105113e-05 5.0240304e-05 -22.9479 0 1173409 -22.9479 -22.9479 -3.4780224e-05 -0.00027138982 -8.1788179e-05 0.00024883732 -22.9479 0 Loop time of 0.664897 on 1 procs for 355 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9475195507 -22.947899846 -22.947899846 Force two-norm initial, final = 0.122274 2.28213e-06 Force max component initial, final = 0.116431 4.34338e-07 Final line search alpha, max atom move = 0.5 2.17169e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5564 | 0.5564 | 0.5564 | 0.0 | 83.68 Neigh | 0.014616 | 0.014616 | 0.014616 | 0.0 | 2.20 Comm | 0.020128 | 0.020128 | 0.020128 | 0.0 | 3.03 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.06 Other | | 0.07326 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 15 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173409 -22.942692 -22.942692 26.573227 -10.391898 7.3940511 82.717528 -22.942692 0 1173500 -22.942893 -22.942893 0.64042979 0.7805075 -0.15895435 1.2997362 -22.942893 0 1173600 -22.942896 -22.942896 0.86921511 1.8157367 0.7658639 0.02604476 -22.942896 0 1173700 -22.942897 -22.942897 0.6663358 0.69087808 0.69706243 0.6110669 -22.942897 0 1173800 -22.942898 -22.942898 0.23020556 0.26395484 0.074468549 0.35219329 -22.942898 0 1173900 -22.942898 -22.942898 0.032376874 0.035420604 0.036413487 0.025296532 -22.942898 0 1174000 -22.942898 -22.942898 0.0017473955 0.0037924223 -0.0017200154 0.0031697796 -22.942898 0 1174100 -22.942898 -22.942898 -5.468509e-05 9.7860496e-05 -0.0002974772 3.5561432e-05 -22.942898 0 1174200 -22.942898 -22.942898 5.0816531e-05 6.4982283e-05 6.3148871e-05 2.4318439e-05 -22.942898 0 1174300 -22.942898 -22.942898 -9.5833338e-05 -0.00010615978 -0.00010563984 -7.5700401e-05 -22.942898 0 1174400 -22.942898 -22.942898 3.0385309e-05 2.9216123e-05 2.9814262e-05 3.2125541e-05 -22.942898 0 1174500 -22.942898 -22.942898 2.4136258e-07 8.0259577e-07 9.274848e-07 -1.0059928e-06 -22.942898 0 1174600 -22.942898 -22.942898 -2.1193788e-07 4.95347e-07 -4.5358608e-07 -6.7757455e-07 -22.942898 0 1174639 -22.942898 -22.942898 5.9692269e-08 1.1220061e-07 3.6740777e-08 3.0135423e-08 -22.942898 0 Loop time of 2.63849 on 1 procs for 1230 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 = -22.9426918056 -22.942897975 -22.942897975 Force two-norm initial, final = 0.090146 1.26878e-10 Force max component initial, final = 0.0858244 1.1644e-10 Final line search alpha, max atom move = 1 1.1644e-10 Iterations, force evaluations = 1230 2458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2275 | 2.2275 | 2.2275 | 0.0 | 84.42 Neigh | 0.012193 | 0.012193 | 0.012193 | 0.0 | 0.46 Comm | 0.084243 | 0.084243 | 0.084243 | 0.0 | 3.19 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.01 Modify | 0.029673 | 0.029673 | 0.029673 | 0.0 | 1.12 Other | | 0.2846 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59632 ave 59632 max 59632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59632 Ave neighs/atom = 514.069 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 : 1174639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174639 -22.939638 -22.939638 17.127913 -6.2897115 4.998536 52.674915 -22.939638 0 1174700 -22.939721 -22.939721 -1.6225363 0.54176439 -1.2298622 -4.1795111 -22.939721 0 1174800 -22.939723 -22.939723 0.0014631776 0.0010539503 0.0032700968 6.5485816e-05 -22.939723 0 1174900 -22.939723 -22.939723 0.002327462 0.00016532737 0.007764537 -0.00094747823 -22.939723 0 1174994 -22.939723 -22.939723 -1.696228e-06 2.2607283e-05 2.1849201e-05 -4.9545169e-05 -22.939723 0 Loop time of 0.95994 on 1 procs for 355 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9396382807 -22.9397226628 -22.9397226628 Force two-norm initial, final = 0.0573616 8.48338e-08 Force max component initial, final = 0.0546639 5.14158e-08 Final line search alpha, max atom move = 0.5 2.57079e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81057 | 0.81057 | 0.81057 | 0.0 | 84.44 Neigh | 0.018357 | 0.018357 | 0.018357 | 0.0 | 1.91 Comm | 0.022148 | 0.022148 | 0.022148 | 0.0 | 2.31 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.04 Other | | 0.1084 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59552 ave 59552 max 59552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59552 Ave neighs/atom = 513.379 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 : 1174994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174994 -22.938333 -22.938333 7.917303 -1.4892933 2.4431328 22.79807 -22.938333 0 1175000 -22.938343 -22.938343 -1.69948 -0.078075818 2.3768218 -7.3971859 -22.938343 0 1175100 -22.938349 -22.938349 -0.25471807 0.1723693 -0.69455664 -0.24196687 -22.938349 0 1175200 -22.938349 -22.938349 0.0015274574 0.0020211273 -0.001688452 0.004249697 -22.938349 0 1175254 -22.938349 -22.938349 -2.5423299e-05 -2.9713823e-05 0.00013933097 -0.00018588705 -22.938349 0 Loop time of 0.550028 on 1 procs for 260 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 = -22.9383330708 -22.9383491419 -22.9383491419 Force two-norm initial, final = 0.024737 4.8223e-07 Force max component initial, final = 0.0236619 1.92931e-07 Final line search alpha, max atom move = 1 1.92931e-07 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44916 | 0.44916 | 0.44916 | 0.0 | 81.66 Neigh | 0.006043 | 0.006043 | 0.006043 | 0.0 | 1.10 Comm | 0.014586 | 0.014586 | 0.014586 | 0.0 | 2.65 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.05 Other | | 0.07988 | | | 14.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59544 ave 59544 max 59544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59544 Ave neighs/atom = 513.31 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 : 1175254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175254 -22.938773 -22.938773 -2.6759304 0.13579914 -0.7674355 -7.3961548 -22.938773 0 1175300 -22.938775 -22.938775 -0.075977839 -0.072630677 -0.091504632 -0.063798207 -22.938775 0 1175400 -22.938775 -22.938775 -0.0014763506 -0.0022932584 6.7667832e-05 -0.0022034613 -22.938775 0 1175443 -22.938775 -22.938775 0.00063835009 0.00065082443 0.0015398749 -0.0002756491 -22.938775 0 Loop time of 0.281828 on 1 procs for 189 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 = -22.9387733346 -22.9387748451 -22.9387748451 Force two-norm initial, final = 0.00795961 1.77396e-06 Force max component initial, final = 0.00767684 1.59828e-06 Final line search alpha, max atom move = 1 1.59828e-06 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24113 | 0.24113 | 0.24113 | 0.0 | 85.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01019 | 0.01019 | 0.01019 | 0.0 | 3.62 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.07 Other | | 0.03026 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59536 ave 59536 max 59536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59536 Ave neighs/atom = 513.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175443 -22.940959 -22.940959 -10.864783 4.9500008 -3.0395435 -34.504806 -22.940959 0 1175500 -22.940997 -22.940997 0.094702527 1.6871498 -1.0754024 -0.32763987 -22.940997 0 1175600 -22.940998 -22.940998 -0.084369729 0.098534618 -0.17786082 -0.17378298 -22.940998 0 1175700 -22.940998 -22.940998 -0.17763811 -0.21085045 -0.069930141 -0.25213374 -22.940998 0 1175800 -22.940998 -22.940998 0.0055122138 -0.00087709781 -0.008000105 0.025413844 -22.940998 0 1175900 -22.940998 -22.940998 -0.012092175 -0.019891092 -0.033182108 0.016796675 -22.940998 0 1176000 -22.940998 -22.940998 -0.0077336055 -0.015050895 -0.0078869829 -0.00026293861 -22.940998 0 1176100 -22.940998 -22.940998 -0.0010237666 -0.00060813734 -0.0011250449 -0.0013381177 -22.940998 0 1176149 -22.940998 -22.940998 -1.1006892e-06 5.7546493e-06 -6.717954e-06 -2.3387629e-06 -22.940998 0 Loop time of 1.26889 on 1 procs for 706 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9409592971 -22.9409982741 -22.9409982741 Force two-norm initial, final = 0.0376986 1.41683e-07 Force max component initial, final = 0.0358136 2.8316e-08 Final line search alpha, max atom move = 0.5 1.4158e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0617 | 1.0617 | 1.0617 | 0.0 | 83.67 Neigh | 0.0065815 | 0.0065815 | 0.0065815 | 0.0 | 0.52 Comm | 0.041334 | 0.041334 | 0.041334 | 0.0 | 3.26 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.07 Other | | 0.1583 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 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 : 1176149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176149 -22.944903 -22.944903 -20.426743 7.5448655 -6.0767161 -62.748379 -22.944903 0 1176200 -22.945027 -22.945027 1.0932003 0.7051381 1.4105191 1.1639437 -22.945027 0 1176300 -22.945031 -22.945031 1.4586407 1.7259057 2.3640403 0.28597606 -22.945031 0 1176400 -22.945032 -22.945032 0.37027392 0.73814834 0.45170209 -0.079028661 -22.945032 0 1176500 -22.945032 -22.945032 0.19554815 0.15182954 0.16480941 0.27000549 -22.945032 0 1176600 -22.945032 -22.945032 0.0092524235 0.021699426 -0.00091908499 0.0069769293 -22.945032 0 1176700 -22.945032 -22.945032 0.00049251545 -0.001250089 0.0021429111 0.00058472428 -22.945032 0 1176800 -22.945032 -22.945032 2.3415149e-05 1.317106e-05 -1.6172251e-05 7.3246639e-05 -22.945032 0 1176811 -22.945032 -22.945032 -7.1008771e-06 1.6683553e-06 -4.6477786e-05 2.3506799e-05 -22.945032 0 Loop time of 1.11916 on 1 procs for 662 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 = -22.9449032861 -22.9450319158 -22.9450319158 Force two-norm initial, final = 0.0683461 6.26436e-08 Force max component initial, final = 0.0651229 4.82298e-08 Final line search alpha, max atom move = 1 4.82298e-08 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95687 | 0.95687 | 0.95687 | 0.0 | 85.50 Neigh | 0.0087283 | 0.0087283 | 0.0087283 | 0.0 | 0.78 Comm | 0.037978 | 0.037978 | 0.037978 | 0.0 | 3.39 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.07 Other | | 0.1147 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 1176811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176811 -22.950616 -22.950616 -28.982645 10.120032 -7.9935135 -89.074454 -22.950616 0 1176900 -22.95088 -22.95088 -3.1557771 -0.850429 -7.3881018 -1.2288004 -22.95088 0 1177000 -22.950883 -22.950883 0.00084270836 -0.17124225 0.25968288 -0.085912502 -22.950883 0 1177100 -22.950883 -22.950883 0.040607302 -0.15393644 0.19388715 0.081871199 -22.950883 0 1177200 -22.950883 -22.950883 -0.0087999874 -0.035211624 -0.017850294 0.026661956 -22.950883 0 1177300 -22.950883 -22.950883 -0.00018652179 -0.00046318531 -0.00061481562 0.00051843554 -22.950883 0 1177400 -22.950883 -22.950883 -1.6654648e-06 -2.0765581e-05 -7.4491602e-05 9.0260789e-05 -22.950883 0 1177500 -22.950883 -22.950883 6.0039054e-06 -3.6425313e-05 1.0981494e-05 4.3455534e-05 -22.950883 0 1177524 -22.950883 -22.950883 -6.1338544e-07 -5.9336952e-07 -6.2243497e-07 -6.2435183e-07 -22.950883 0 Loop time of 2.05334 on 1 procs for 713 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9506164408 -22.9508826955 -22.9508826955 Force two-norm initial, final = 0.0969247 3.51851e-09 Force max component initial, final = 0.0924307 7.79831e-10 Final line search alpha, max atom move = 0.5 3.89916e-10 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.693 | 1.693 | 1.693 | 0.0 | 82.45 Neigh | 0.028457 | 0.028457 | 0.028457 | 0.0 | 1.39 Comm | 0.077019 | 0.077019 | 0.077019 | 0.0 | 3.75 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.04 Other | | 0.2539 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 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 : 1177524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177524 -22.958109 -22.958109 -37.168888 11.957276 -10.346051 -113.11789 -22.958109 0 1177600 -22.958536 -22.958536 0.42912912 0.9361827 1.7971612 -1.4459565 -22.958536 0 1177700 -22.958551 -22.958551 0.14493104 0.16003658 0.074371224 0.20038531 -22.958551 0 1177800 -22.958551 -22.958551 -0.0018008163 -0.010332754 0.0021362621 0.0027940426 -22.958551 0 1177879 -22.958551 -22.958551 2.011697e-07 1.9655273e-06 -2.1359242e-06 7.7390602e-07 -22.958551 0 Loop time of 1.03304 on 1 procs for 355 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9581087502 -22.9585506471 -22.9585506471 Force two-norm initial, final = 0.123097 1.81656e-07 Force max component initial, final = 0.117353 3.28644e-08 Final line search alpha, max atom move = 0.5 1.64322e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80163 | 0.80163 | 0.80163 | 0.0 | 77.60 Neigh | 0.082884 | 0.082884 | 0.082884 | 0.0 | 8.02 Comm | 0.057632 | 0.057632 | 0.057632 | 0.0 | 5.58 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.04 Other | | 0.09043 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 1177879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177879 -22.96733 -22.96733 -44.163686 14.787721 -12.337519 -134.94126 -22.96733 0 1177900 -22.967893 -22.967893 6.4138202 0.697658 13.409797 5.1340051 -22.967893 0 1178000 -22.967976 -22.967976 0.0093434332 -0.088979834 0.084973925 0.032036209 -22.967976 0 1178100 -22.967977 -22.967977 -0.12155802 -0.52183746 -0.019168231 0.17633162 -22.967977 0 1178200 -22.967977 -22.967977 -0.0006623554 -0.0017912639 -0.001301659 0.0011058566 -22.967977 0 1178300 -22.967977 -22.967977 -0.00037826435 -0.0012559311 -0.0010211063 0.0011422444 -22.967977 0 1178400 -22.967977 -22.967977 -1.0881511e-05 -6.7511003e-06 -1.3955147e-05 -1.1938286e-05 -22.967977 0 1178500 -22.967977 -22.967977 -1.7330021e-06 -2.3830081e-06 -2.155793e-06 -6.602053e-07 -22.967977 0 1178600 -22.967977 -22.967977 4.7039183e-07 5.226791e-07 2.5195923e-07 6.3653717e-07 -22.967977 0 1178641 -22.967977 -22.967977 -8.2618257e-08 -2.0168864e-07 -1.6424137e-07 1.1807524e-07 -22.967977 0 Loop time of 1.13427 on 1 procs for 762 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 = -22.9673299255 -22.9679771872 -22.9679771872 Force two-norm initial, final = 0.14698 2.99161e-10 Force max component initial, final = 0.139954 2.09096e-10 Final line search alpha, max atom move = 1 2.09096e-10 Iterations, force evaluations = 762 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94888 | 0.94888 | 0.94888 | 0.0 | 83.66 Neigh | 0.027645 | 0.027645 | 0.027645 | 0.0 | 2.44 Comm | 0.040897 | 0.040897 | 0.040897 | 0.0 | 3.61 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.07 Other | | 0.1159 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 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 : 1178641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178641 -22.978116 -22.978116 -50.180772 16.391606 -14.03342 -152.9005 -22.978116 0 1178700 -22.978949 -22.978949 2.1548126 1.8230947 3.7245634 0.91677962 -22.978949 0 1178800 -22.978967 -22.978967 -0.0047778411 -0.19343937 0.29986937 -0.12076353 -22.978967 0 1178900 -22.978967 -22.978967 9.4777849e-05 -0.0007734722 0.0005085454 0.00054926034 -22.978967 0 1179000 -22.978967 -22.978967 7.4615762e-05 0.00025973362 9.6183956e-06 -4.5504733e-05 -22.978967 0 1179065 -22.978967 -22.978967 -5.942867e-05 9.4650141e-05 3.2315283e-05 -0.00030525143 -22.978967 0 Loop time of 0.941374 on 1 procs for 424 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 = -22.9781161312 -22.9789671493 -22.9789671493 Force two-norm initial, final = 0.166598 3.78692e-07 Force max component initial, final = 0.158526 3.16492e-07 Final line search alpha, max atom move = 1 3.16492e-07 Iterations, force evaluations = 424 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73461 | 0.73461 | 0.73461 | 0.0 | 78.04 Neigh | 0.076978 | 0.076978 | 0.076978 | 0.0 | 8.18 Comm | 0.024414 | 0.024414 | 0.024414 | 0.0 | 2.59 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.05 Other | | 0.1048 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 1179065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179065 -22.990105 -22.990105 -55.44526 16.717237 -15.761794 -167.29122 -22.990105 0 1179100 -22.99106 -22.99106 10.336301 0.28041089 9.7658988 20.962594 -22.99106 0 1179200 -22.991122 -22.991122 -0.11033049 0.7659309 0.21333556 -1.3102579 -22.991122 0 1179300 -22.991123 -22.991123 0.64540333 0.56311819 0.77300653 0.60008529 -22.991123 0 1179400 -22.991123 -22.991123 0.17954678 0.15826998 0.022039711 0.35833066 -22.991123 0 1179500 -22.991123 -22.991123 0.00054680142 0.012006155 0.038828671 -0.049194422 -22.991123 0 1179600 -22.991123 -22.991123 0.001712395 -0.002499272 0.00038356892 0.0072528882 -22.991123 0 1179700 -22.991123 -22.991123 -4.4692314e-05 -4.7861507e-05 -5.1814058e-05 -3.4401378e-05 -22.991123 0 1179771 -22.991123 -22.991123 -3.0933217e-08 -1.4262316e-06 3.312711e-07 1.0021609e-06 -22.991123 0 Loop time of 1.14936 on 1 procs for 706 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9901045078 -22.9911232602 -22.9911232602 Force two-norm initial, final = 0.182078 2.22533e-08 Force max component initial, final = 0.17338 6.50796e-09 Final line search alpha, max atom move = 0.5 3.25398e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91249 | 0.91249 | 0.91249 | 0.0 | 79.39 Neigh | 0.086519 | 0.086519 | 0.086519 | 0.0 | 7.53 Comm | 0.038747 | 0.038747 | 0.038747 | 0.0 | 3.37 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.06 Other | | 0.1107 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 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 : 1179771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179771 -23.002598 -23.002598 -56.613474 16.066248 -17.673922 -168.23275 -23.002598 0 1179800 -23.003554 -23.003554 10.552111 -18.103596 18.012457 31.747472 -23.003554 0 1179900 -23.003655 -23.003655 -0.05477521 0.22542814 -0.80669251 0.41693874 -23.003655 0 1180000 -23.003656 -23.003656 -0.024455022 -0.016553658 -0.023682098 -0.033129309 -23.003656 0 1180100 -23.003656 -23.003656 -0.013081208 -0.0082995095 -0.018277271 -0.012666842 -23.003656 0 1180200 -23.003656 -23.003656 0.0012183047 0.00031029949 0.00037440446 0.0029702101 -23.003656 0 1180300 -23.003656 -23.003656 -9.4756653e-05 -1.4223101e-06 -3.3269834e-06 -0.00027952067 -23.003656 0 1180400 -23.003656 -23.003656 -3.026638e-07 -1.5028446e-05 -1.4777614e-05 2.8898068e-05 -23.003656 0 1180500 -23.003656 -23.003656 1.3981206e-07 -8.324998e-07 1.072785e-06 1.79151e-07 -23.003656 0 1180528 -23.003656 -23.003656 2.4399905e-10 -7.0623985e-10 2.0976479e-09 -6.5941093e-10 -23.003656 0 Loop time of 1.3819 on 1 procs for 757 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0025978352 -23.0036555669 -23.0036555669 Force two-norm initial, final = 0.183369 7.19683e-11 Force max component initial, final = 0.174284 2.20988e-11 Final line search alpha, max atom move = 0.5 1.10494e-11 Iterations, force evaluations = 757 1513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1719 | 1.1719 | 1.1719 | 0.0 | 84.81 Neigh | 0.032172 | 0.032172 | 0.032172 | 0.0 | 2.33 Comm | 0.058274 | 0.058274 | 0.058274 | 0.0 | 4.22 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.06 Other | | 0.1185 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 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 : 1180528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180528 -23.014349 -23.014349 -51.819473 15.06825 -17.337177 -153.18949 -23.014349 0 1180600 -23.015226 -23.015226 -1.7601198 -1.3942465 -1.7113072 -2.1748056 -23.015226 0 1180700 -23.015236 -23.015236 1.3783487 2.9643439 1.5776644 -0.40696226 -23.015236 0 1180800 -23.015239 -23.015239 0.21189054 -0.77830567 0.39259066 1.0213866 -23.015239 0 1180900 -23.01524 -23.01524 0.90699022 1.2425407 0.88550093 0.59292905 -23.01524 0 1181000 -23.01524 -23.01524 -0.0033930807 0.0015034305 -0.011268483 -0.00041418947 -23.01524 0 1181100 -23.01524 -23.01524 5.6809951e-05 0.0001718787 5.4208308e-05 -5.5657152e-05 -23.01524 0 1181200 -23.01524 -23.01524 -1.5341061e-06 -2.4256214e-06 -2.5687439e-06 3.920469e-07 -23.01524 0 1181252 -23.01524 -23.01524 -8.1230183e-08 1.7935864e-07 1.3333658e-07 -5.5638578e-07 -23.01524 0 Loop time of 1.36878 on 1 procs for 724 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 = -23.014348843 -23.0152399402 -23.0152399402 Force two-norm initial, final = 0.167293 6.40918e-10 Force max component initial, final = 0.158634 5.76201e-10 Final line search alpha, max atom move = 1 5.76201e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1405 | 1.1405 | 1.1405 | 0.0 | 83.32 Neigh | 0.037476 | 0.037476 | 0.037476 | 0.0 | 2.74 Comm | 0.052601 | 0.052601 | 0.052601 | 0.0 | 3.84 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.05 Other | | 0.1373 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 1181252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181252 -23.023521 -23.023521 -39.353677 12.557636 -14.641469 -115.9772 -23.023521 0 1181300 -23.024014 -23.024014 3.5190473 -0.31630463 13.632282 -2.7588355 -23.024014 0 1181400 -23.024033 -23.024033 0.27423451 0.23466785 -0.08528182 0.67331749 -23.024033 0 1181500 -23.024034 -23.024034 -0.22925943 -0.21080018 -0.31235094 -0.16462716 -23.024034 0 1181600 -23.024034 -23.024034 -0.0035736695 -0.0052842542 0.048946655 -0.05438341 -23.024034 0 1181700 -23.024034 -23.024034 -0.0014718078 -0.0030928146 -0.00061265033 -0.00070995858 -23.024034 0 1181800 -23.024034 -23.024034 -3.5318256e-06 -2.5338014e-05 1.4848655e-05 -1.0611829e-07 -23.024034 0 1181900 -23.024034 -23.024034 -6.4260185e-07 -9.6788058e-07 -3.1918678e-07 -6.4073818e-07 -23.024034 0 1181978 -23.024034 -23.024034 -2.650162e-09 1.2915913e-08 -1.3798652e-08 -7.0677475e-09 -23.024034 0 Loop time of 1.28404 on 1 procs for 726 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0235213931 -23.0240338244 -23.0240338244 Force two-norm initial, final = 0.127075 6.48095e-11 Force max component initial, final = 0.120055 1.54184e-11 Final line search alpha, max atom move = 0.5 7.70922e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0713 | 1.0713 | 1.0713 | 0.0 | 83.43 Neigh | 0.029621 | 0.029621 | 0.029621 | 0.0 | 2.31 Comm | 0.040424 | 0.040424 | 0.040424 | 0.0 | 3.15 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.06 Other | | 0.1417 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 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 : 1181978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181978 -23.027953 -23.027953 -18.520503 8.5008187 -9.2752792 -54.787048 -23.027953 0 1182000 -23.028052 -23.028052 -0.38999742 0.36693657 1.8623112 -3.39924 -23.028052 0 1182100 -23.028064 -23.028064 0.036473216 -0.14894033 0.49404503 -0.23568505 -23.028064 0 1182200 -23.028064 -23.028064 0.15162452 -0.0070607138 0.38749649 0.074437789 -23.028064 0 1182300 -23.028064 -23.028064 0.027134013 0.074688849 0.045249048 -0.03853586 -23.028064 0 1182391 -23.028064 -23.028064 -0.0071461264 -0.008955682 -0.00492429 -0.0075584073 -23.028064 0 Loop time of 0.667856 on 1 procs for 413 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 = -23.0279533233 -23.0280644589 -23.0280644589 Force two-norm initial, final = 0.0606983 1.55469e-05 Force max component initial, final = 0.0566985 9.2663e-06 Final line search alpha, max atom move = 1 9.2663e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56325 | 0.56325 | 0.56325 | 0.0 | 84.34 Neigh | 0.013956 | 0.013956 | 0.013956 | 0.0 | 2.09 Comm | 0.023198 | 0.023198 | 0.023198 | 0.0 | 3.47 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.07 Other | | 0.06691 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182391 -23.026141 -23.026141 9.1472176 3.4166297 -2.0268845 26.051908 -23.026141 0 1182400 -23.026159 -23.026159 -0.88043629 -13.04073 13.350034 -2.9506128 -23.026159 0 1182500 -23.026164 -23.026164 0.021515698 -0.11903728 0.10390489 0.079679485 -23.026164 0 1182600 -23.026164 -23.026164 -0.00076420619 6.5192784e-05 -0.0015820535 -0.00077575787 -23.026164 0 1182700 -23.026164 -23.026164 -6.8388102e-05 -4.2064523e-06 7.8454149e-05 -0.000279412 -23.026164 0 1182713 -23.026164 -23.026164 2.1680208e-05 -4.5113131e-06 0.00025662562 -0.00018707369 -23.026164 0 Loop time of 0.59522 on 1 procs for 322 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 = -23.0261408276 -23.0261644903 -23.0261644903 Force two-norm initial, final = 0.0284836 3.42846e-07 Force max component initial, final = 0.0269577 2.65564e-07 Final line search alpha, max atom move = 1 2.65564e-07 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48445 | 0.48445 | 0.48445 | 0.0 | 81.39 Neigh | 0.008112 | 0.008112 | 0.008112 | 0.0 | 1.36 Comm | 0.033923 | 0.033923 | 0.033923 | 0.0 | 5.70 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.06 Other | | 0.06829 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182713 -23.018331 -23.018331 37.464416 -1.7772624 5.8426881 108.32782 -23.018331 0 1182800 -23.01872 -23.01872 -0.34168576 -0.51010993 -0.48445677 -0.030490565 -23.01872 0 1182900 -23.018721 -23.018721 0.0077641777 0.2500495 0.0044033919 -0.23116036 -23.018721 0 1183000 -23.018721 -23.018721 -0.012928261 0.0077379821 -0.10809876 0.061575998 -23.018721 0 1183100 -23.018721 -23.018721 0.0014404856 0.014607588 -0.016881413 0.0065952817 -23.018721 0 1183200 -23.018721 -23.018721 1.2814341e-06 -1.657114e-05 4.4775865e-05 -2.4360423e-05 -23.018721 0 1183300 -23.018721 -23.018721 -1.9921246e-05 -1.8162714e-05 -2.0803499e-05 -2.0797524e-05 -23.018721 0 1183400 -23.018721 -23.018721 -2.3091491e-10 -4.1276833e-08 -6.8093685e-08 1.0867777e-07 -23.018721 0 1183500 -23.018721 -23.018721 4.2482556e-09 6.2594638e-09 -2.2556226e-09 8.7409257e-09 -23.018721 0 1183555 -23.018721 -23.018721 -1.4506493e-10 -1.8710928e-10 -8.905614e-11 -1.5902939e-10 -23.018721 0 Loop time of 1.65579 on 1 procs for 842 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 = -23.0183314277 -23.0187207471 -23.0187207471 Force two-norm initial, final = 0.117369 4.44505e-13 Force max component initial, final = 0.1121 1.93685e-13 Final line search alpha, max atom move = 1 1.93685e-13 Iterations, force evaluations = 842 1683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3956 | 1.3956 | 1.3956 | 0.0 | 84.28 Neigh | 0.029715 | 0.029715 | 0.029715 | 0.0 | 1.79 Comm | 0.07192 | 0.07192 | 0.07192 | 0.0 | 4.34 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.06 Other | | 0.1574 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 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 : 1183555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183555 -23.006483 -23.006483 58.24368 -9.2034851 11.750317 172.18421 -23.006483 0 1183600 -23.007373 -23.007373 -0.69315124 -1.0194049 -2.5443098 1.484261 -23.007373 0 1183700 -23.007413 -23.007413 0.15427869 -0.70526735 0.85200594 0.31609747 -23.007413 0 1183800 -23.007414 -23.007414 -0.078048477 -0.08663097 -0.47234851 0.32483405 -23.007414 0 1183900 -23.007414 -23.007414 0.0036237342 -0.0026605242 0.029068317 -0.01553659 -23.007414 0 1183969 -23.007414 -23.007414 -4.6049315e-05 -4.8262184e-05 -6.6981123e-05 -2.2904637e-05 -23.007414 0 Loop time of 0.818256 on 1 procs for 414 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0064831673 -23.0074136751 -23.0074136751 Force two-norm initial, final = 0.186812 5.01786e-07 Force max component initial, final = 0.17822 9.51834e-08 Final line search alpha, max atom move = 0.5 4.75917e-08 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65595 | 0.65595 | 0.65595 | 0.0 | 80.16 Neigh | 0.036813 | 0.036813 | 0.036813 | 0.0 | 4.50 Comm | 0.026685 | 0.026685 | 0.026685 | 0.0 | 3.26 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.06 Other | | 0.09823 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 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 : 1183969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183969 -22.992964 -22.992964 69.729353 -12.353609 14.759894 206.78177 -22.992964 0 1184000 -22.99416 -22.99416 -20.191572 -4.6214084 -19.217217 -36.736091 -22.99416 0 1184100 -22.99426 -22.99426 -1.0348434 -0.68767435 -1.1319119 -1.2849438 -22.99426 0 1184200 -22.994261 -22.994261 -0.01335617 0.038618359 -0.14799151 0.069304638 -22.994261 0 1184300 -22.994261 -22.994261 -0.00069287746 -0.0027589112 0.0088681771 -0.0081878983 -22.994261 0 1184400 -22.994261 -22.994261 -0.00012732347 -8.3209919e-05 -0.0002277675 -7.0992991e-05 -22.994261 0 1184500 -22.994261 -22.994261 -1.1415614e-07 -1.9695267e-08 -2.7270504e-07 -5.0068107e-08 -22.994261 0 1184591 -22.994261 -22.994261 4.9295821e-10 4.5533214e-10 3.2487996e-09 -2.2252571e-09 -22.994261 0 Loop time of 1.29981 on 1 procs for 622 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 = -22.9929635411 -22.9942612044 -22.9942612044 Force two-norm initial, final = 0.224396 4.21589e-12 Force max component initial, final = 0.214105 3.36506e-12 Final line search alpha, max atom move = 1 3.36506e-12 Iterations, force evaluations = 622 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0089 | 1.0089 | 1.0089 | 0.0 | 77.62 Neigh | 0.078913 | 0.078913 | 0.078913 | 0.0 | 6.07 Comm | 0.050698 | 0.050698 | 0.050698 | 0.0 | 3.90 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.06 Other | | 0.1603 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 25 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 : 1184591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184591 -22.979515 -22.979515 71.553201 -15.978984 15.630397 215.00819 -22.979515 0 1184600 -22.98056 -22.98056 -51.921608 54.182841 -159.55476 -50.392909 -22.98056 0 1184700 -22.980889 -22.980889 1.3262142 -1.2901141 3.9532286 1.3155279 -22.980889 0 1184800 -22.980891 -22.980891 -0.14745443 -0.24463999 -0.27750388 0.079780584 -22.980891 0 1184900 -22.980891 -22.980891 0.092099677 0.017674822 0.11948977 0.13913444 -22.980891 0 1185000 -22.980891 -22.980891 0.0061283573 0.020084081 0.014186941 -0.01588595 -22.980891 0 1185100 -22.980891 -22.980891 0.010529142 0.012802518 0.0036493779 0.015135531 -22.980891 0 1185200 -22.980891 -22.980891 0.0034352362 0.0023027583 0.0094734537 -0.0014705035 -22.980891 0 1185300 -22.980891 -22.980891 2.188385e-05 -0.00052778837 -0.0025206659 0.0031141058 -22.980891 0 1185400 -22.980891 -22.980891 1.23138e-06 4.9459031e-06 6.6827966e-06 -7.9345597e-06 -22.980891 0 1185432 -22.980891 -22.980891 5.2883906e-06 -1.0830279e-05 2.9445371e-05 -2.7499202e-06 -22.980891 0 Loop time of 1.93121 on 1 procs for 841 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 = -22.9795152941 -22.980891167 -22.980891167 Force two-norm initial, final = 0.233462 3.2686e-08 Force max component initial, final = 0.222717 3.05127e-08 Final line search alpha, max atom move = 1 3.05127e-08 Iterations, force evaluations = 841 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6542 | 1.6542 | 1.6542 | 0.0 | 85.65 Neigh | 0.031709 | 0.031709 | 0.031709 | 0.0 | 1.64 Comm | 0.054597 | 0.054597 | 0.054597 | 0.0 | 2.83 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.06 Other | | 0.1894 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59702 ave 59702 max 59702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59702 Ave neighs/atom = 514.672 Neighbor list builds = 25 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 : 1185432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185432 -22.987586 -22.987586 -33.133502 -6.9514898 6.5745005 -99.023517 -22.987586 0 1185500 -22.987925 -22.987925 4.5307167 4.1862388 7.9731047 1.4328066 -22.987925 0 1185600 -22.987932 -22.987932 -0.23455462 -0.14065414 -0.39105019 -0.17195952 -22.987932 0 1185700 -22.987932 -22.987932 -0.20028913 -0.16956524 0.038321847 -0.46962401 -22.987932 0 1185800 -22.987932 -22.987932 -0.041563749 0.15597392 -0.20642536 -0.074239808 -22.987932 0 1185900 -22.987932 -22.987932 -0.0015225272 -0.013388896 0.0045763932 0.0042449212 -22.987932 0 1186000 -22.987932 -22.987932 -0.00011060006 -6.8075172e-05 -0.00013651807 -0.00012720694 -22.987932 0 1186100 -22.987932 -22.987932 1.1228545e-06 -5.5386755e-07 -1.840012e-07 4.1064321e-06 -22.987932 0 1186150 -22.987932 -22.987932 -2.7174013e-09 -1.7894425e-09 -5.7642904e-10 -5.7863324e-09 -22.987932 0 Loop time of 1.34449 on 1 procs for 718 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9875859131 -22.9879323658 -22.9879323658 Force two-norm initial, final = 0.107399 2.16288e-10 Force max component initial, final = 0.10262 4.67443e-11 Final line search alpha, max atom move = 0.5 2.33722e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1461 | 1.1461 | 1.1461 | 0.0 | 85.25 Neigh | 0.027238 | 0.027238 | 0.027238 | 0.0 | 2.03 Comm | 0.043024 | 0.043024 | 0.043024 | 0.0 | 3.20 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.06 Other | | 0.1271 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 1186150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186150 -22.97444 -22.97444 64.976556 -20.793202 17.965705 197.75717 -22.97444 0 1186200 -22.975566 -22.975566 -11.035326 -19.405573 3.621084 -17.321489 -22.975566 0 1186300 -22.975615 -22.975615 -0.012466968 -0.10798023 0.040021349 0.030557972 -22.975615 0 1186400 -22.975615 -22.975615 0.06687408 -0.016839234 -0.017099204 0.23456068 -22.975615 0 1186500 -22.975615 -22.975615 -0.01098887 -0.0077677809 -0.011081779 -0.014117049 -22.975615 0 1186600 -22.975615 -22.975615 -8.384534e-05 -7.5296024e-05 -0.00016005631 -1.6183687e-05 -22.975615 0 1186700 -22.975615 -22.975615 -0.00012131955 -3.3067588e-05 -0.00017980831 -0.00015108276 -22.975615 0 1186800 -22.975615 -22.975615 -1.569875e-05 1.8713941e-05 -4.7798586e-05 -1.8011605e-05 -22.975615 0 1186900 -22.975615 -22.975615 -8.323461e-07 -4.7728266e-07 -1.1602019e-06 -8.5955372e-07 -22.975615 0 1187000 -22.975615 -22.975615 9.375522e-08 1.4440846e-07 2.772664e-08 1.0913056e-07 -22.975615 0 1187100 -22.975615 -22.975615 9.8885316e-10 -3.4987254e-09 4.3813836e-09 2.0839013e-09 -22.975615 0 1187122 -22.975615 -22.975615 -8.4470669e-10 -3.1269666e-09 -2.4687687e-09 3.0616153e-09 -22.975615 0 Loop time of 2.01708 on 1 procs for 972 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 = -22.9744397764 -22.9756151098 -22.9756151098 Force two-norm initial, final = 0.215576 7.03126e-12 Force max component initial, final = 0.204891 3.24147e-12 Final line search alpha, max atom move = 1 3.24147e-12 Iterations, force evaluations = 972 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6178 | 1.6178 | 1.6178 | 0.0 | 80.20 Neigh | 0.064882 | 0.064882 | 0.064882 | 0.0 | 3.22 Comm | 0.090278 | 0.090278 | 0.090278 | 0.0 | 4.48 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.05 Other | | 0.2429 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 33 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 : 1187122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187122 -22.963592 -22.963592 59.277298 -18.772514 15.981681 180.62273 -22.963592 0 1187200 -22.964542 -22.964542 2.9067374 -1.8611708 1.9897634 8.5916197 -22.964542 0 1187300 -22.964559 -22.964559 0.678998 0.69168777 1.2605352 0.08477107 -22.964559 0 1187400 -22.96456 -22.96456 -0.054019756 -0.29500999 -0.086501904 0.21945263 -22.96456 0 1187500 -22.96456 -22.96456 0.010389188 0.25191871 0.04401486 -0.26476601 -22.96456 0 1187600 -22.96456 -22.96456 0.0001073255 0.00095812214 -0.00033660565 -0.00029953998 -22.96456 0 1187700 -22.96456 -22.96456 -1.9789491e-07 -2.0295647e-05 3.2355998e-05 -1.2654036e-05 -22.96456 0 1187800 -22.96456 -22.96456 2.135694e-08 -6.2084725e-07 8.5444732e-07 -1.6952925e-07 -22.96456 0 1187900 -22.96456 -22.96456 8.6840179e-09 4.8831815e-09 6.666479e-09 1.4502393e-08 -22.96456 0 1188000 -22.96456 -22.96456 -1.7929152e-10 -3.4321393e-10 2.1474279e-09 -2.3420885e-09 -22.96456 0 1188060 -22.96456 -22.96456 4.14755e-10 2.0656787e-10 6.0940517e-10 4.2829197e-10 -22.96456 0 Loop time of 1.53615 on 1 procs for 938 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 = -22.9635915162 -22.9645597722 -22.9645597722 Force two-norm initial, final = 0.196704 9.41493e-13 Force max component initial, final = 0.187217 6.3187e-13 Final line search alpha, max atom move = 1 6.3187e-13 Iterations, force evaluations = 938 1875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2409 | 1.2409 | 1.2409 | 0.0 | 80.78 Neigh | 0.061333 | 0.061333 | 0.061333 | 0.0 | 3.99 Comm | 0.05491 | 0.05491 | 0.05491 | 0.0 | 3.57 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.02 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.06 Other | | 0.1777 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 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 : 1188060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188060 -22.95439 -22.95439 51.215819 -15.992711 13.579736 156.06043 -22.95439 0 1188100 -22.955076 -22.955076 -1.3415826 -4.4973819 4.0506392 -3.5780052 -22.955076 0 1188200 -22.955112 -22.955112 -0.12465188 1.0013079 -0.34994991 -1.0253136 -22.955112 0 1188300 -22.955112 -22.955112 0.10146389 0.060710582 0.16659507 0.077086035 -22.955112 0 1188400 -22.955112 -22.955112 0.010961432 0.032426049 -0.016928229 0.017386476 -22.955112 0 1188500 -22.955112 -22.955112 -0.00099690252 0.0024192137 -0.0068699644 0.0014600431 -22.955112 0 1188600 -22.955112 -22.955112 5.129659e-05 -0.00058409024 0.0010954269 -0.00035744689 -22.955112 0 1188647 -22.955112 -22.955112 -4.1620915e-05 -6.8570915e-05 3.2687779e-06 -5.9560608e-05 -22.955112 0 Loop time of 1.06242 on 1 procs for 587 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 = -22.9543899711 -22.9551119334 -22.9551119334 Force two-norm initial, final = 0.169808 1.24583e-07 Force max component initial, final = 0.161821 7.11308e-08 Final line search alpha, max atom move = 1 7.11308e-08 Iterations, force evaluations = 587 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85843 | 0.85843 | 0.85843 | 0.0 | 80.80 Neigh | 0.024731 | 0.024731 | 0.024731 | 0.0 | 2.33 Comm | 0.046454 | 0.046454 | 0.046454 | 0.0 | 4.37 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.06 Other | | 0.132 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 21 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188647 -22.946949 -22.946949 41.243696 -14.007977 10.610579 127.12849 -22.946949 0 1188700 -22.94742 -22.94742 -0.54751936 -0.86925382 -1.5138324 0.74052816 -22.94742 0 1188800 -22.947433 -22.947433 -1.0608217 -1.126608 0.17342975 -2.2292869 -22.947433 0 1188900 -22.947433 -22.947433 -0.37004206 -0.36447677 -0.19183257 -0.55381683 -22.947433 0 1189000 -22.947433 -22.947433 0.018816629 0.038300781 -0.2828588 0.30100791 -22.947433 0 1189100 -22.947433 -22.947433 -4.6532245e-05 -0.00050355039 -0.00014888809 0.00051284175 -22.947433 0 1189200 -22.947433 -22.947433 -4.26883e-07 -7.5858886e-06 4.6319125e-06 1.6733272e-06 -22.947433 0 1189300 -22.947433 -22.947433 -5.8720482e-10 1.3909473e-08 -8.8292678e-09 -6.8418195e-09 -22.947433 0 1189343 -22.947433 -22.947433 2.0545047e-09 -2.5117994e-09 5.6394296e-09 3.0358841e-09 -22.947433 0 Loop time of 1.19217 on 1 procs for 696 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 = -22.9469494439 -22.9474331977 -22.9474331977 Force two-norm initial, final = 0.138358 8.13774e-12 Force max component initial, final = 0.131867 5.85118e-12 Final line search alpha, max atom move = 1 5.85118e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98964 | 0.98964 | 0.98964 | 0.0 | 83.01 Neigh | 0.037866 | 0.037866 | 0.037866 | 0.0 | 3.18 Comm | 0.054915 | 0.054915 | 0.054915 | 0.0 | 4.61 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.06 Other | | 0.1088 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 23 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189343 -22.941288 -22.941288 31.692333 -11.039216 8.190973 97.925243 -22.941288 0 1189400 -22.941568 -22.941568 -1.866558 -6.4619431 -5.4893764 6.3516455 -22.941568 0 1189500 -22.941573 -22.941573 -0.28406753 0.14913877 -1.0289324 0.027591073 -22.941573 0 1189600 -22.941574 -22.941574 0.19264347 0.42379465 -0.41482468 0.56896044 -22.941574 0 1189700 -22.941574 -22.941574 -0.00228015 -0.42235665 0.60551925 -0.19000304 -22.941574 0 1189800 -22.941575 -22.941575 -0.031497177 -0.042817158 -0.035269912 -0.016404463 -22.941575 0 1189900 -22.941575 -22.941575 -0.002846924 0.0018679777 -0.0096044167 -0.00080433318 -22.941575 0 1190000 -22.941575 -22.941575 -3.1342141e-05 7.5709075e-05 -0.000132402 -3.7333503e-05 -22.941575 0 1190050 -22.941575 -22.941575 -8.5539061e-07 -2.4188398e-07 -2.2227492e-06 -1.0153859e-07 -22.941575 0 Loop time of 1.13032 on 1 procs for 707 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9412883978 -22.9415745446 -22.9415745446 Force two-norm initial, final = 0.106515 7.76805e-08 Force max component initial, final = 0.101605 1.69328e-08 Final line search alpha, max atom move = 0.5 8.46641e-09 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93173 | 0.93173 | 0.93173 | 0.0 | 82.43 Neigh | 0.018087 | 0.018087 | 0.018087 | 0.0 | 1.60 Comm | 0.037228 | 0.037228 | 0.037228 | 0.0 | 3.29 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.06 Other | | 0.1424 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59600 ave 59600 max 59600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59600 Ave neighs/atom = 513.793 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 : 1190050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190050 -22.937392 -22.937392 21.483905 -8.5110219 5.7248321 67.237906 -22.937392 0 1190100 -22.937521 -22.937521 -2.4351813 -5.4163889 -4.3178102 2.4286553 -22.937521 0 1190200 -22.937528 -22.937528 -1.2693524 -3.0880973 0.41318462 -1.1331445 -22.937528 0 1190300 -22.937529 -22.937529 -0.068182393 -0.20803856 0.15450492 -0.15101354 -22.937529 0 1190400 -22.937529 -22.937529 -0.18018956 -0.08761653 0.052839508 -0.50579165 -22.937529 0 1190500 -22.937529 -22.937529 -0.0022310376 -0.012312539 0.0099856565 -0.0043662301 -22.937529 0 1190600 -22.937529 -22.937529 -0.00010503527 -0.00073156083 0.00025832091 0.0001581341 -22.937529 0 1190700 -22.937529 -22.937529 -4.6815295e-06 -2.5226154e-05 -6.3490673e-06 1.7530633e-05 -22.937529 0 1190800 -22.937529 -22.937529 1.2392719e-07 3.0540161e-07 -6.9948384e-08 1.3632834e-07 -22.937529 0 1190860 -22.937529 -22.937529 1.7133388e-09 1.7294052e-09 1.4019945e-09 2.0086166e-09 -22.937529 0 Loop time of 1.57425 on 1 procs for 810 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 = -22.9373920841 -22.9375291363 -22.9375291363 Force two-norm initial, final = 0.0732439 5.57973e-12 Force max component initial, final = 0.0697804 2.08456e-12 Final line search alpha, max atom move = 1 2.08456e-12 Iterations, force evaluations = 810 1619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2939 | 1.2939 | 1.2939 | 0.0 | 82.19 Neigh | 0.012318 | 0.012318 | 0.012318 | 0.0 | 0.78 Comm | 0.073648 | 0.073648 | 0.073648 | 0.0 | 4.68 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.06 Other | | 0.1933 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59584 ave 59584 max 59584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59584 Ave neighs/atom = 513.655 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 : 1190860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190860 -22.935243 -22.935243 12.190843 -3.5446276 3.0477742 37.069382 -22.935243 0 1190900 -22.935283 -22.935283 -0.7466011 1.527968 3.4983118 -7.2660832 -22.935283 0 1191000 -22.935286 -22.935286 0.092515771 0.31981797 -0.20043171 0.15816105 -22.935286 0 1191100 -22.935286 -22.935286 0.0759324 0.10406609 -0.062807362 0.18653847 -22.935286 0 1191200 -22.935286 -22.935286 -0.061035565 -0.084131287 -0.070652131 -0.028323277 -22.935286 0 1191300 -22.935286 -22.935286 2.7735105e-06 0.00054118905 -0.00059197117 5.9102657e-05 -22.935286 0 1191334 -22.935286 -22.935286 1.3096691e-06 -5.4334495e-07 2.1985844e-06 2.2737679e-06 -22.935286 0 Loop time of 0.809178 on 1 procs for 474 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 = -22.9352431435 -22.9352857089 -22.9352857089 Force two-norm initial, final = 0.0402508 1.52325e-08 Force max component initial, final = 0.0384772 3.40364e-09 Final line search alpha, max atom move = 0.5 1.70182e-09 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67618 | 0.67618 | 0.67618 | 0.0 | 83.56 Neigh | 0.01381 | 0.01381 | 0.01381 | 0.0 | 1.71 Comm | 0.029449 | 0.029449 | 0.029449 | 0.0 | 3.64 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.07 Other | | 0.08898 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59544 ave 59544 max 59544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59544 Ave neighs/atom = 513.31 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 : 1191334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191334 -22.93482 -22.93482 2.8028937 -0.47725247 1.0356344 7.8502993 -22.93482 0 1191400 -22.934822 -22.934822 0.0083886549 0.036224882 0.0080413535 -0.019100271 -22.934822 0 1191500 -22.934822 -22.934822 0.0075143204 -0.019216978 0.019451653 0.022308287 -22.934822 0 1191600 -22.934822 -22.934822 -0.00012557113 -9.1152511e-05 -0.00013912369 -0.00014643718 -22.934822 0 1191694 -22.934822 -22.934822 2.5889513e-08 1.5006063e-07 2.9422216e-07 -3.6661425e-07 -22.934822 0 Loop time of 0.658836 on 1 procs for 360 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9348198526 -22.9348217603 -22.9348217603 Force two-norm initial, final = 0.00853521 2.45423e-09 Force max component initial, final = 0.00814918 4.34991e-10 Final line search alpha, max atom move = 0.5 2.17495e-10 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55551 | 0.55551 | 0.55551 | 0.0 | 84.32 Neigh | 0.002708 | 0.002708 | 0.002708 | 0.0 | 0.41 Comm | 0.036562 | 0.036562 | 0.036562 | 0.0 | 5.55 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.06 Other | | 0.06358 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191694 -22.936131 -22.936131 -6.8991824 2.6041394 -1.8654407 -21.436246 -22.936131 0 1191700 -22.93614 -22.93614 -1.1600907 -1.1275096 -1.5153813 -0.83738128 -22.93614 0 1191800 -22.936145 -22.936145 0.0014938493 0.0028234979 -0.0029854967 0.0046435466 -22.936145 0 1191900 -22.936145 -22.936145 -0.00045458441 -0.0046175255 -0.0013053918 0.0045591641 -22.936145 0 1192000 -22.936145 -22.936145 -0.00023797598 -0.00074549414 -0.00085069748 0.00088226368 -22.936145 0 1192049 -22.936145 -22.936145 -1.7858921e-08 -1.5028608e-06 2.0494226e-06 -6.0013857e-07 -22.936145 0 Loop time of 0.849139 on 1 procs for 355 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9361308449 -22.9361450689 -22.9361450689 Force two-norm initial, final = 0.0233039 1.58882e-08 Force max component initial, final = 0.0222528 3.24422e-09 Final line search alpha, max atom move = 0.5 1.62211e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7377 | 0.7377 | 0.7377 | 0.0 | 86.88 Neigh | 0.0056329 | 0.0056329 | 0.0056329 | 0.0 | 0.66 Comm | 0.020779 | 0.020779 | 0.020779 | 0.0 | 2.45 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.05 Other | | 0.08453 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192049 -22.939175 -22.939175 -15.449894 6.0787169 -3.9111062 -48.517292 -22.939175 0 1192100 -22.93925 -22.93925 0.41743117 0.21425171 0.639337 0.39870479 -22.93925 0 1192200 -22.939252 -22.939252 0.039579012 -0.0037807497 0.051101972 0.071415815 -22.939252 0 1192300 -22.939252 -22.939252 0.00064518199 0.0017396846 0.00025335846 -5.7497145e-05 -22.939252 0 1192375 -22.939252 -22.939252 -0.00017010009 -8.5495826e-05 -0.00048535357 6.0549134e-05 -22.939252 0 Loop time of 0.51794 on 1 procs for 326 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 = -22.9391748737 -22.9392520467 -22.9392520467 Force two-norm initial, final = 0.0528394 1.0721e-06 Force max component initial, final = 0.0503628 5.03761e-07 Final line search alpha, max atom move = 1 5.03761e-07 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4337 | 0.4337 | 0.4337 | 0.0 | 83.74 Neigh | 0.011807 | 0.011807 | 0.011807 | 0.0 | 2.28 Comm | 0.018528 | 0.018528 | 0.018528 | 0.0 | 3.58 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.07 Other | | 0.05347 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 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 : 1192375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192375 -22.943972 -22.943972 -24.844249 8.2864108 -6.7326532 -76.086506 -22.943972 0 1192400 -22.944148 -22.944148 -1.502048 1.8311686 0.47143918 -6.8087517 -22.944148 0 1192500 -22.944162 -22.944162 0.37818461 0.15238047 0.021597511 0.96057584 -22.944162 0 1192600 -22.944162 -22.944162 0.20320833 -0.3732674 0.20527465 0.77761774 -22.944162 0 1192700 -22.944163 -22.944163 0.21511031 0.52979917 -0.1292472 0.24477897 -22.944163 0 1192800 -22.944163 -22.944163 -0.0017535883 0.030104913 -0.022019544 -0.013346134 -22.944163 0 1192900 -22.944163 -22.944163 7.0137593e-05 -4.0491623e-05 0.00040089962 -0.00014999521 -22.944163 0 1193000 -22.944163 -22.944163 2.8016901e-06 4.7789313e-06 3.3856516e-06 2.4048727e-07 -22.944163 0 Loop time of 1.16203 on 1 procs for 625 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 = -22.9439715404 -22.9441627294 -22.9441627294 Force two-norm initial, final = 0.0827272 6.09684e-09 Force max component initial, final = 0.0789712 4.95906e-09 Final line search alpha, max atom move = 1 4.95906e-09 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99784 | 0.99784 | 0.99784 | 0.0 | 85.87 Neigh | 0.0085011 | 0.0085011 | 0.0085011 | 0.0 | 0.73 Comm | 0.036158 | 0.036158 | 0.036158 | 0.0 | 3.11 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.06 Other | | 0.1187 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 1193000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193000 -22.950536 -22.950536 -33.226273 10.642036 -8.4880659 -101.83279 -22.950536 0 1193100 -22.950886 -22.950886 0.44952922 -1.5223216 1.0231333 1.8477761 -22.950886 0 1193200 -22.950887 -22.950887 0.064541692 0.51976726 -0.36200919 0.035867003 -22.950887 0 1193300 -22.950887 -22.950887 0.052452084 0.028145665 0.29182578 -0.16261519 -22.950887 0 1193400 -22.950887 -22.950887 -0.015097505 -0.028655348 -0.023274729 0.0066375611 -22.950887 0 1193500 -22.950887 -22.950887 0.015479857 0.023876907 0.027354721 -0.0047920575 -22.950887 0 1193600 -22.950887 -22.950887 -0.0021641127 -0.0035622677 -0.0033414733 0.00041140286 -22.950887 0 1193700 -22.950887 -22.950887 0.0021796429 0.0034645464 0.003184981 -0.00011059888 -22.950887 0 1193731 -22.950887 -22.950887 0.0030267677 0.0033880452 0.0022797941 0.0034124638 -22.950887 0 Loop time of 1.53959 on 1 procs for 731 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9505358429 -22.9508870267 -22.9508870267 Force two-norm initial, final = 0.110659 5.69893e-06 Force max component initial, final = 0.105673 3.54118e-06 Final line search alpha, max atom move = 1 3.54118e-06 Iterations, force evaluations = 731 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2821 | 1.2821 | 1.2821 | 0.0 | 83.27 Neigh | 0.023257 | 0.023257 | 0.023257 | 0.0 | 1.51 Comm | 0.071477 | 0.071477 | 0.071477 | 0.0 | 4.64 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.05 Other | | 0.1618 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 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 : 1193731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193731 -22.958878 -22.958878 -40.843469 12.995079 -10.490604 -125.03488 -22.958878 0 1193800 -22.959408 -22.959408 3.1006025 2.6402801 3.0682147 3.5933127 -22.959408 0 1193900 -22.959423 -22.959423 0.059332707 -0.20177696 0.43770215 -0.057927076 -22.959423 0 1194000 -22.959423 -22.959423 0.003106572 0.0062078371 0.0026774521 0.00043442662 -22.959423 0 1194100 -22.959423 -22.959423 0.00015897294 0.00016559222 0.00014867744 0.00016264916 -22.959423 0 1194200 -22.959423 -22.959423 -1.0694694e-05 -1.8275367e-05 -1.5863333e-05 2.054617e-06 -22.959423 0 1194300 -22.959423 -22.959423 5.8235906e-08 1.7379606e-07 1.7286202e-07 -1.7195036e-07 -22.959423 0 1194400 -22.959423 -22.959423 -9.4600452e-11 -2.153161e-09 -2.7009678e-09 4.5703274e-09 -22.959423 0 1194413 -22.959423 -22.959423 -3.5787024e-10 -1.143497e-10 -5.2786772e-11 -9.0647424e-10 -22.959423 0 Loop time of 1.40256 on 1 procs for 682 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.958878459 -22.9594231418 -22.9594231418 Force two-norm initial, final = 0.135963 1.31347e-12 Force max component initial, final = 0.129716 9.40427e-13 Final line search alpha, max atom move = 1 9.40427e-13 Iterations, force evaluations = 682 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2182 | 1.2182 | 1.2182 | 0.0 | 86.85 Neigh | 0.019821 | 0.019821 | 0.019821 | 0.0 | 1.41 Comm | 0.054122 | 0.054122 | 0.054122 | 0.0 | 3.86 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.05 Other | | 0.1095 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 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 : 1194413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194413 -22.968908 -22.968908 -47.666133 14.963546 -12.261299 -145.70065 -22.968908 0 1194500 -22.969667 -22.969667 0.35664358 -1.3874068 0.23942318 2.2179143 -22.969667 0 1194600 -22.969668 -22.969668 0.05913965 -0.015571487 0.19132794 0.001662501 -22.969668 0 1194700 -22.969669 -22.969669 0.045109305 0.096674704 0.023316509 0.015336701 -22.969669 0 1194800 -22.969669 -22.969669 0.0067105024 0.010173203 0.0035341262 0.0064241779 -22.969669 0 1194900 -22.969669 -22.969669 -1.812995e-05 0.00063770082 -0.00026133702 -0.00043075365 -22.969669 0 1195000 -22.969669 -22.969669 2.1273747e-06 3.0997282e-06 3.1647788e-06 1.1761726e-07 -22.969669 0 1195012 -22.969669 -22.969669 -8.5357784e-06 -2.1164151e-06 -1.4328341e-05 -9.1625788e-06 -22.969669 0 Loop time of 1.24645 on 1 procs for 599 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 = -22.9689084343 -22.9696685988 -22.9696685988 Force two-norm initial, final = 0.158506 1.78433e-08 Force max component initial, final = 0.151108 1.48553e-08 Final line search alpha, max atom move = 1 1.48553e-08 Iterations, force evaluations = 599 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.052 | 1.052 | 1.052 | 0.0 | 84.40 Neigh | 0.01742 | 0.01742 | 0.01742 | 0.0 | 1.40 Comm | 0.046066 | 0.046066 | 0.046066 | 0.0 | 3.70 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.05 Other | | 0.1302 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 1195012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195012 -22.980415 -22.980415 -53.110703 16.017904 -13.608227 -161.74179 -22.980415 0 1195100 -22.981369 -22.981369 0.16683439 1.3382036 -0.51167369 -0.32602674 -22.981369 0 1195200 -22.981378 -22.981378 -0.58196479 -0.68744049 -0.74855165 -0.30990222 -22.981378 0 1195300 -22.981379 -22.981379 -0.010804273 -0.016846396 0.025330752 -0.040897175 -22.981379 0 1195400 -22.981379 -22.981379 1.4178997e-05 -0.00015946527 0.00039600454 -0.00019400228 -22.981379 0 1195500 -22.981379 -22.981379 -9.1266998e-07 -1.7330647e-05 -1.4618167e-06 1.6054454e-05 -22.981379 0 1195600 -22.981379 -22.981379 -8.9079868e-06 4.0782188e-06 -2.1212603e-05 -9.5895766e-06 -22.981379 0 1195700 -22.981379 -22.981379 -3.8788978e-06 -5.9107035e-06 -1.9701164e-06 -3.7558736e-06 -22.981379 0 1195800 -22.981379 -22.981379 1.4246719e-07 2.5462289e-07 1.8605609e-07 -1.3277408e-08 -22.981379 0 1195900 -22.981379 -22.981379 3.6900609e-10 -6.259674e-10 4.1899669e-09 -2.4569812e-09 -22.981379 0 1195914 -22.981379 -22.981379 2.3610903e-10 -2.8368083e-10 3.4282389e-09 -2.436231e-09 -22.981379 0 Loop time of 1.74012 on 1 procs for 902 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 = -22.9804148186 -22.9813785612 -22.9813785612 Force two-norm initial, final = 0.175999 4.50202e-12 Force max component initial, final = 0.167683 3.55289e-12 Final line search alpha, max atom move = 1 3.55289e-12 Iterations, force evaluations = 902 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4712 | 1.4712 | 1.4712 | 0.0 | 84.55 Neigh | 0.051126 | 0.051126 | 0.051126 | 0.0 | 2.94 Comm | 0.055413 | 0.055413 | 0.055413 | 0.0 | 3.18 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.06 Other | | 0.1611 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 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 : 1195914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195914 -22.992954 -22.992954 -56.383911 16.187144 -14.449852 -170.88902 -22.992954 0 1196000 -22.994032 -22.994032 -3.8310966 -3.9254369 -8.1615626 0.59370961 -22.994032 0 1196100 -22.994047 -22.994047 0.23680088 -0.04701339 0.35088955 0.40652648 -22.994047 0 1196200 -22.994047 -22.994047 -0.019400673 -0.069797956 0.059594515 -0.047998579 -22.994047 0 1196300 -22.994047 -22.994047 -0.0015579618 0.0093099196 -0.0060859802 -0.0078978248 -22.994047 0 1196400 -22.994047 -22.994047 -0.0014309211 -0.0021481316 -0.0018985035 -0.00024612831 -22.994047 0 1196500 -22.994047 -22.994047 -0.00013799169 -0.00033996319 8.0525247e-05 -0.00015453713 -22.994047 0 1196517 -22.994047 -22.994047 1.3033639e-05 0.00026831271 -0.00037377079 0.00014455901 -22.994047 0 Loop time of 1.23592 on 1 procs for 603 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 = -22.9929544127 -22.9940469637 -22.9940469637 Force two-norm initial, final = 0.18596 6.41229e-07 Force max component initial, final = 0.177093 3.872e-07 Final line search alpha, max atom move = 1 3.872e-07 Iterations, force evaluations = 603 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98897 | 0.98897 | 0.98897 | 0.0 | 80.02 Neigh | 0.060296 | 0.060296 | 0.060296 | 0.0 | 4.88 Comm | 0.037876 | 0.037876 | 0.037876 | 0.0 | 3.06 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.06 Other | | 0.1479 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 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 : 1196517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196517 -23.005647 -23.005647 -57.061299 14.358555 -16.800434 -168.74202 -23.005647 0 1196600 -23.006715 -23.006715 -3.1821043 -0.71790243 -0.44034595 -8.3880646 -23.006715 0 1196700 -23.006721 -23.006721 -0.011403609 -0.012749709 0.01800799 -0.039469108 -23.006721 0 1196800 -23.006721 -23.006721 -0.0019405217 -0.0018946337 -0.0022811191 -0.0016458125 -23.006721 0 1196900 -23.006721 -23.006721 -0.00033647191 -0.00057216919 -0.00028613539 -0.00015111114 -23.006721 0 1197000 -23.006721 -23.006721 4.6535812e-06 7.2012828e-06 3.1800933e-06 3.5793674e-06 -23.006721 0 1197100 -23.006721 -23.006721 -1.2999217e-08 -1.1243696e-08 -8.0631825e-09 -1.9690771e-08 -23.006721 0 1197200 -23.006721 -23.006721 -1.5680556e-09 -1.2993672e-08 3.0973469e-09 5.1921578e-09 -23.006721 0 1197300 -23.006721 -23.006721 -1.6002423e-11 2.4976299e-10 -1.2115367e-10 -1.7661659e-10 -23.006721 0 1197310 -23.006721 -23.006721 -8.2254103e-10 -1.9079907e-09 7.1014171e-10 -1.2697741e-09 -23.006721 0 Loop time of 1.40729 on 1 procs for 793 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 = -23.005647289 -23.006721358 -23.006721358 Force two-norm initial, final = 0.183741 2.49773e-12 Force max component initial, final = 0.174794 1.97534e-12 Final line search alpha, max atom move = 1 1.97534e-12 Iterations, force evaluations = 793 1585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1544 | 1.1544 | 1.1544 | 0.0 | 82.03 Neigh | 0.049827 | 0.049827 | 0.049827 | 0.0 | 3.54 Comm | 0.051301 | 0.051301 | 0.051301 | 0.0 | 3.65 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.07 Other | | 0.1506 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 1197310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197310 -23.017043 -23.017043 -49.91149 12.258697 -14.679625 -147.31354 -23.017043 0 1197400 -23.017859 -23.017859 -0.69598481 2.0454 -1.8147494 -2.318605 -23.017859 0 1197500 -23.017868 -23.017868 0.13791495 0.24395908 0.40550905 -0.23572329 -23.017868 0 1197600 -23.017868 -23.017868 -0.015493166 -0.05919859 0.075369104 -0.062650012 -23.017868 0 1197700 -23.017868 -23.017868 -0.00016514169 0.00035907769 -0.0014653971 0.00061089436 -23.017868 0 1197800 -23.017868 -23.017868 6.0422051e-05 0.00023720339 -0.0003161038 0.00026016656 -23.017868 0 1197870 -23.017868 -23.017868 0.00010991864 -2.7505743e-05 -3.7942395e-05 0.00039520407 -23.017868 0 Loop time of 1.58323 on 1 procs for 560 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 = -23.0170427397 -23.017867915 -23.017867915 Force two-norm initial, final = 0.160483 4.67977e-07 Force max component initial, final = 0.152534 4.09239e-07 Final line search alpha, max atom move = 1 4.09239e-07 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.324 | 1.324 | 1.324 | 0.0 | 83.63 Neigh | 0.03294 | 0.03294 | 0.03294 | 0.0 | 2.08 Comm | 0.09215 | 0.09215 | 0.09215 | 0.0 | 5.82 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.04 Other | | 0.1334 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197870 -23.025141 -23.025141 -34.315196 9.1398601 -10.606819 -101.47863 -23.025141 0 1197900 -23.025506 -23.025506 -1.6670001 9.3115461 -6.8702094 -7.442337 -23.025506 0 1198000 -23.02553 -23.02553 -0.030526519 0.10448162 0.070509253 -0.26657043 -23.02553 0 1198100 -23.02553 -23.02553 0.2428309 0.41089137 0.18430165 0.13329967 -23.02553 0 1198200 -23.02553 -23.02553 0.0046105845 -0.018462045 0.09680843 -0.064514632 -23.02553 0 1198300 -23.02553 -23.02553 -0.00091919129 -0.0017290478 -0.0015368139 0.00050828785 -23.02553 0 1198400 -23.02553 -23.02553 -0.0007140108 -0.00056801099 -0.00089145485 -0.00068256657 -23.02553 0 1198500 -23.02553 -23.02553 3.9763865e-07 1.937901e-06 1.9491511e-06 -2.6941362e-06 -23.02553 0 1198576 -23.02553 -23.02553 -2.8544596e-09 -7.2860466e-09 -3.3089482e-09 2.031616e-09 -23.02553 0 Loop time of 2.10213 on 1 procs for 706 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0251405708 -23.0255301526 -23.0255301526 Force two-norm initial, final = 0.11076 3.04118e-10 Force max component initial, final = 0.105038 6.92178e-11 Final line search alpha, max atom move = 0.5 3.46089e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7728 | 1.7728 | 1.7728 | 0.0 | 84.34 Neigh | 0.025429 | 0.025429 | 0.025429 | 0.0 | 1.21 Comm | 0.051374 | 0.051374 | 0.051374 | 0.0 | 2.44 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.04 Other | | 0.2515 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 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 : 1198576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198576 -23.027846 -23.027846 -10.985041 3.9440358 -4.5450387 -32.354119 -23.027846 0 1198600 -23.027881 -23.027881 -2.5688126 -7.4898102 -4.8660224 4.6493949 -23.027881 0 1198700 -23.027884 -23.027884 0.19393567 0.35734749 0.17530551 0.049154019 -23.027884 0 1198800 -23.027884 -23.027884 -0.046078025 -0.10640054 0.066061853 -0.097895387 -23.027884 0 1198900 -23.027884 -23.027884 0.0069491952 0.033621453 -0.02053478 0.0077609125 -23.027884 0 1199000 -23.027884 -23.027884 -0.0022592747 -0.002075643 -0.0022785975 -0.0024235836 -23.027884 0 1199100 -23.027884 -23.027884 -1.0365725e-05 -1.5898406e-05 -2.5385535e-05 1.0186767e-05 -23.027884 0 1199200 -23.027884 -23.027884 -2.2972557e-07 -6.2930514e-06 4.2765013e-06 1.3273733e-06 -23.027884 0 1199300 -23.027884 -23.027884 -5.3573305e-09 3.5120258e-09 1.5616839e-08 -3.5200856e-08 -23.027884 0 1199378 -23.027884 -23.027884 8.3976261e-10 7.3230149e-10 -1.5081002e-10 1.9377964e-09 -23.027884 0 Loop time of 1.31144 on 1 procs for 802 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 = -23.0278458394 -23.0278841535 -23.0278841535 Force two-norm initial, final = 0.0355668 3.23036e-12 Force max component initial, final = 0.0334815 2.00536e-12 Final line search alpha, max atom move = 1 2.00536e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1158 | 1.1158 | 1.1158 | 0.0 | 85.08 Neigh | 0.010379 | 0.010379 | 0.010379 | 0.0 | 0.79 Comm | 0.045886 | 0.045886 | 0.045886 | 0.0 | 3.50 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.07 Other | | 0.1383 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 1199378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199378 -23.02417 -23.02417 17.888207 -0.94698779 3.3810507 51.230557 -23.02417 0 1199400 -23.02425 -23.02425 0.89671048 2.7110774 7.2526175 -7.2735634 -23.02425 0 1199500 -23.02426 -23.02426 -0.20027633 -0.37992956 0.32388093 -0.54478038 -23.02426 0 1199600 -23.02426 -23.02426 0.070883223 0.053051873 -0.015615878 0.17521367 -23.02426 0 1199700 -23.02426 -23.02426 0.025291329 0.017789342 0.085585306 -0.027500661 -23.02426 0 1199800 -23.02426 -23.02426 0.00013743639 0.00021385591 -5.3117662e-05 0.00025157092 -23.02426 0 1199900 -23.02426 -23.02426 5.5809572e-07 2.6732793e-06 3.5339603e-07 -1.3523882e-06 -23.02426 0 1199939 -23.02426 -23.02426 -1.4834466e-06 -3.5620713e-06 -1.2273306e-06 3.3906202e-07 -23.02426 0 Loop time of 0.925344 on 1 procs for 561 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 = -23.0241702356 -23.024260405 -23.024260405 Force two-norm initial, final = 0.0555369 1.1233e-08 Force max component initial, final = 0.053012 3.6865e-09 Final line search alpha, max atom move = 0.5 1.84325e-09 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77705 | 0.77705 | 0.77705 | 0.0 | 83.97 Neigh | 0.018269 | 0.018269 | 0.018269 | 0.0 | 1.97 Comm | 0.032894 | 0.032894 | 0.032894 | 0.0 | 3.55 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.07 Other | | 0.09631 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 1199939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199939 -23.015028 -23.015028 42.796932 -8.9607731 10.252825 127.09874 -23.015028 0 1200000 -23.015551 -23.015551 2.138886 2.5896202 0.39717957 3.4298583 -23.015551 0 1200100 -23.015563 -23.015563 -1.2508567 -0.24433058 -0.50972753 -2.9985121 -23.015563 0 1200200 -23.015563 -23.015563 -0.054559066 -0.06980836 -0.03229562 -0.061573217 -23.015563 0 1200300 -23.015563 -23.015563 0.020379748 0.001458086 0.082703803 -0.023022646 -23.015563 0 1200400 -23.015563 -23.015563 0.0067572331 4.1563701e-05 0.0097470062 0.01048313 -23.015563 0 1200496 -23.015563 -23.015563 0.00028248818 -9.0387447e-06 0.00035917037 0.00049733292 -23.015563 0 Loop time of 1.02381 on 1 procs for 557 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 = -23.0150283829 -23.0155629233 -23.0155629233 Force two-norm initial, final = 0.13831 8.2915e-07 Force max component initial, final = 0.131533 5.14649e-07 Final line search alpha, max atom move = 1 5.14649e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82096 | 0.82096 | 0.82096 | 0.0 | 80.19 Neigh | 0.03978 | 0.03978 | 0.03978 | 0.0 | 3.89 Comm | 0.035496 | 0.035496 | 0.035496 | 0.0 | 3.47 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.06 Other | | 0.1268 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 1200496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200496 -23.002678 -23.002678 61.439396 -13.306054 14.743608 182.88063 -23.002678 0 1200500 -23.003003 -23.003003 -155.64857 -238.00237 -254.14087 25.197527 -23.003003 0 1200600 -23.003711 -23.003711 0.33695179 0.10071237 0.59035349 0.31978951 -23.003711 0 1200700 -23.003712 -23.003712 0.018540204 0.027999749 -0.034675093 0.062295957 -23.003712 0 1200800 -23.003712 -23.003712 0.030680694 -0.0057376205 0.043579742 0.054199961 -23.003712 0 1200900 -23.003712 -23.003712 -0.00019343295 0.0015044391 -0.00094533288 -0.0011394051 -23.003712 0 1201000 -23.003712 -23.003712 2.1053739e-05 1.1236177e-05 -0.0001804603 0.00023238534 -23.003712 0 1201100 -23.003712 -23.003712 6.2103597e-06 -3.4176907e-06 2.5499246e-05 -3.4504764e-06 -23.003712 0 1201200 -23.003712 -23.003712 -1.1445089e-09 -1.223018e-07 -8.9200619e-08 2.0806889e-07 -23.003712 0 1201224 -23.003712 -23.003712 -6.3302163e-10 6.705416e-09 -8.0248746e-09 -5.7960621e-10 -23.003712 0 Loop time of 1.6645 on 1 procs for 728 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0026775214 -23.0037121999 -23.0037121999 Force two-norm initial, final = 0.198737 6.58074e-11 Force max component initial, final = 0.189309 1.40986e-11 Final line search alpha, max atom move = 0.5 7.04928e-12 Iterations, force evaluations = 728 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4311 | 1.4311 | 1.4311 | 0.0 | 85.98 Neigh | 0.029683 | 0.029683 | 0.029683 | 0.0 | 1.78 Comm | 0.044907 | 0.044907 | 0.044907 | 0.0 | 2.70 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.05 Other | | 0.1577 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 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 : 1201224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201224 -22.989337 -22.989337 69.749845 -15.580711 17.577722 207.25252 -22.989337 0 1201300 -22.990622 -22.990622 0.54300876 -2.3628123 2.3798802 1.6119583 -22.990622 0 1201400 -22.990631 -22.990631 0.55919729 0.86199933 0.25502792 0.56056461 -22.990631 0 1201500 -22.990632 -22.990632 -0.081426675 -0.008947469 -0.3159491 0.080616541 -22.990632 0 1201600 -22.990632 -22.990632 -0.00016831501 0.00048981841 -0.001982662 0.00098789856 -22.990632 0 1201700 -22.990632 -22.990632 -0.00010087897 -0.00011639018 -0.00012611964 -6.0127098e-05 -22.990632 0 1201800 -22.990632 -22.990632 -5.2050478e-06 2.2130179e-06 -7.5594148e-06 -1.0268747e-05 -22.990632 0 1201900 -22.990632 -22.990632 4.2317568e-06 6.7608871e-06 9.2266309e-06 -3.2922476e-06 -22.990632 0 1202000 -22.990632 -22.990632 -1.6108165e-07 -7.1114842e-07 1.1297291e-07 1.1493055e-07 -22.990632 0 1202004 -22.990632 -22.990632 -3.3017504e-07 -5.9048402e-07 4.2984646e-08 -4.4302575e-07 -22.990632 0 Loop time of 1.47546 on 1 procs for 780 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 = -22.9893374578 -22.9906320883 -22.9906320883 Force two-norm initial, final = 0.225284 7.70748e-10 Force max component initial, final = 0.214618 6.11811e-10 Final line search alpha, max atom move = 1 6.11811e-10 Iterations, force evaluations = 780 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.218 | 1.218 | 1.218 | 0.0 | 82.55 Neigh | 0.072056 | 0.072056 | 0.072056 | 0.0 | 4.88 Comm | 0.046848 | 0.046848 | 0.046848 | 0.0 | 3.18 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.06 Other | | 0.1374 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 1202004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202004 -22.976456 -22.976456 68.826992 -18.537254 17.312992 207.70524 -22.976456 0 1202100 -22.977734 -22.977734 0.42096 1.600194 1.5475329 -1.8848468 -22.977734 0 1202200 -22.977739 -22.977739 0.042317302 0.075584401 -0.21125916 0.26262666 -22.977739 0 1202300 -22.977739 -22.977739 -0.0013638771 0.0001008255 0.0045196375 -0.0087120942 -22.977739 0 1202359 -22.977739 -22.977739 -8.6420952e-08 -1.6106288e-05 8.3346463e-06 7.5123788e-06 -22.977739 0 Loop time of 0.930498 on 1 procs for 355 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9764562243 -22.9777391454 -22.9777391454 Force two-norm initial, final = 0.225933 8.93813e-08 Force max component initial, final = 0.215178 1.66949e-08 Final line search alpha, max atom move = 0.5 8.34747e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75212 | 0.75212 | 0.75212 | 0.0 | 80.83 Neigh | 0.029246 | 0.029246 | 0.029246 | 0.0 | 3.14 Comm | 0.064418 | 0.064418 | 0.064418 | 0.0 | 6.92 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.01 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.04 Other | | 0.08423 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 26 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 : 1202359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202359 -22.964825 -22.964825 64.372539 -17.662365 15.420157 195.35982 -22.964825 0 1202400 -22.965894 -22.965894 -2.3014835 -2.7277196 -8.6057261 4.4289951 -22.965894 0 1202500 -22.965934 -22.965934 -0.40276044 -1.336208 0.3529871 -0.22506043 -22.965934 0 1202600 -22.965935 -22.965935 0.6695473 1.2424253 0.41524496 0.35097166 -22.965935 0 1202700 -22.965935 -22.965935 -0.32542558 -0.54620404 -0.24687293 -0.18319978 -22.965935 0 1202800 -22.965935 -22.965935 0.0052778969 0.0065569416 0.010197706 -0.00092095696 -22.965935 0 1202900 -22.965935 -22.965935 8.4475058e-05 0.00037334632 0.00067561422 -0.00079553537 -22.965935 0 1203000 -22.965935 -22.965935 -4.3505772e-06 6.3320046e-06 -1.0470017e-05 -8.9137196e-06 -22.965935 0 1203068 -22.965935 -22.965935 -1.0121444e-09 4.5496235e-09 6.1805841e-09 -1.3766641e-08 -22.965935 0 Loop time of 1.73935 on 1 procs for 709 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9648252197 -22.9659352384 -22.9659352384 Force two-norm initial, final = 0.212195 6.60669e-11 Force max component initial, final = 0.202477 1.42677e-11 Final line search alpha, max atom move = 0.5 7.13383e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4587 | 1.4587 | 1.4587 | 0.0 | 83.86 Neigh | 0.0551 | 0.0551 | 0.0551 | 0.0 | 3.17 Comm | 0.066391 | 0.066391 | 0.066391 | 0.0 | 3.82 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.05 Other | | 0.1582 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 31 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203068 -22.954816 -22.954816 55.831586 -16.269559 13.462631 170.30169 -22.954816 0 1203100 -22.955618 -22.955618 -4.3086993 -1.3244971 -10.114218 -1.487383 -22.955618 0 1203200 -22.955669 -22.955669 -0.042422558 0.67773974 -0.46843649 -0.33657092 -22.955669 0 1203300 -22.95567 -22.95567 -0.065602378 0.15042864 -0.4087859 0.061550126 -22.95567 0 1203400 -22.95567 -22.95567 -0.019413789 -0.012511806 0.011339156 -0.057068718 -22.95567 0 1203500 -22.95567 -22.95567 -0.031587869 -0.055248173 0.019509978 -0.059025412 -22.95567 0 1203600 -22.95567 -22.95567 -5.2257067e-05 -4.4244641e-05 -4.0497595e-05 -7.2028965e-05 -22.95567 0 1203626 -22.95567 -22.95567 -1.0043576e-05 -5.9284421e-06 9.3364048e-06 -3.3538691e-05 -22.95567 0 Loop time of 0.976635 on 1 procs for 558 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 = -22.9548159204 -22.9556702047 -22.9556702047 Force two-norm initial, final = 0.185088 8.37476e-08 Force max component initial, final = 0.17658 3.47744e-08 Final line search alpha, max atom move = 1 3.47744e-08 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79451 | 0.79451 | 0.79451 | 0.0 | 81.35 Neigh | 0.044685 | 0.044685 | 0.044685 | 0.0 | 4.58 Comm | 0.035088 | 0.035088 | 0.035088 | 0.0 | 3.59 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.07 Other | | 0.1015 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 31 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 : 1203626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203626 -22.946546 -22.946546 46.018239 -14.936489 10.939798 142.05141 -22.946546 0 1203700 -22.947135 -22.947135 0.57488415 3.3821672 -0.79787349 -0.85964128 -22.947135 0 1203800 -22.947142 -22.947142 0.018562174 -0.87529607 0.36728953 0.56369306 -22.947142 0 1203900 -22.947145 -22.947145 -0.34107638 -0.80590508 -0.26685379 0.049529745 -22.947145 0 1204000 -22.947145 -22.947145 -0.094759698 0.11618019 -0.12797644 -0.27248284 -22.947145 0 1204100 -22.947145 -22.947145 0.00033039221 0.011934491 -0.0029349721 -0.008008342 -22.947145 0 1204200 -22.947145 -22.947145 0.00027810014 -0.00074555594 0.00033518173 0.0012446746 -22.947145 0 1204300 -22.947145 -22.947145 -3.0625105e-06 -2.0650751e-06 -1.826368e-06 -5.2960883e-06 -22.947145 0 1204332 -22.947145 -22.947145 -5.42711e-10 -1.4320283e-07 1.036508e-07 3.7923892e-08 -22.947145 0 Loop time of 1.16751 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 = linesearch alpha is zero Energy initial, next-to-last, final = -22.9465462118 -22.9471454621 -22.9471454621 Force two-norm initial, final = 0.154453 3.66489e-10 Force max component initial, final = 0.147344 1.48593e-10 Final line search alpha, max atom move = 0.5 7.42965e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98419 | 0.98419 | 0.98419 | 0.0 | 84.30 Neigh | 0.015821 | 0.015821 | 0.015821 | 0.0 | 1.36 Comm | 0.041582 | 0.041582 | 0.041582 | 0.0 | 3.56 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.07 Other | | 0.1249 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204332 -22.94006 -22.94006 36.097836 -12.087195 8.3461351 112.03457 -22.94006 0 1204400 -22.940429 -22.940429 0.67990705 -4.1963382 3.6105219 2.6255375 -22.940429 0 1204500 -22.940434 -22.940434 -0.18156324 0.83846829 -1.1904022 -0.19275585 -22.940434 0 1204600 -22.940435 -22.940435 0.025584311 -0.20931504 0.17865615 0.10741182 -22.940435 0 1204700 -22.940436 -22.940436 -0.0069742113 -0.018154294 0.015835564 -0.018603904 -22.940436 0 1204800 -22.940436 -22.940436 0.0012067064 0.001285721 0.0010653932 0.0012690049 -22.940436 0 1204900 -22.940436 -22.940436 0.00031070818 0.00026613144 0.00031765051 0.00034834257 -22.940436 0 1204937 -22.940436 -22.940436 4.2021762e-07 3.3791393e-07 6.7795162e-07 2.447873e-07 -22.940436 0 Loop time of 1.03506 on 1 procs for 605 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9400595062 -22.9404357371 -22.9404357371 Force two-norm initial, final = 0.121793 3.46714e-09 Force max component initial, final = 0.116246 7.03601e-10 Final line search alpha, max atom move = 0.5 3.51801e-10 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8544 | 0.8544 | 0.8544 | 0.0 | 82.55 Neigh | 0.023372 | 0.023372 | 0.023372 | 0.0 | 2.26 Comm | 0.036964 | 0.036964 | 0.036964 | 0.0 | 3.57 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.07 Other | | 0.1194 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59648 ave 59648 max 59648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59648 Ave neighs/atom = 514.207 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 : 1204937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204937 -22.935332 -22.935332 25.843294 -9.8472994 5.9860259 81.391157 -22.935332 0 1205000 -22.93553 -22.93553 -0.90859094 1.8116647 -2.0515175 -2.48592 -22.93553 0 1205100 -22.935533 -22.935533 -0.072635112 -0.029298806 -0.07415694 -0.11444959 -22.935533 0 1205200 -22.935533 -22.935533 -0.0048406351 -0.0044509359 -0.0083978647 -0.0016731047 -22.935533 0 1205292 -22.935533 -22.935533 3.2613558e-07 3.6353033e-05 -1.4529533e-05 -2.0845093e-05 -22.935533 0 Loop time of 0.606866 on 1 procs for 355 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9353318545 -22.9355334798 -22.9355334798 Force two-norm initial, final = 0.0885903 3.77602e-07 Force max component initial, final = 0.0844726 9.0745e-08 Final line search alpha, max atom move = 0.5 4.53725e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50938 | 0.50938 | 0.50938 | 0.0 | 83.94 Neigh | 0.012375 | 0.012375 | 0.012375 | 0.0 | 2.04 Comm | 0.021379 | 0.021379 | 0.021379 | 0.0 | 3.52 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.06 Other | | 0.06326 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59592 ave 59592 max 59592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59592 Ave neighs/atom = 513.724 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 : 1205292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205292 -22.932348 -22.932348 16.838039 -5.9102055 4.182322 52.242001 -22.932348 0 1205300 -22.932401 -22.932401 -8.438703 -7.2676954 -18.588589 0.54017525 -22.932401 0 1205400 -22.93243 -22.93243 -0.10686774 0.034337629 -0.60377833 0.24883748 -22.93243 0 1205500 -22.93243 -22.93243 0.011162761 0.0018102461 0.016524859 0.015153177 -22.93243 0 1205600 -22.93243 -22.93243 -0.00015887693 0.000155536 -0.00025652587 -0.00037564091 -22.93243 0 1205700 -22.93243 -22.93243 -4.149909e-05 -1.2821036e-05 -7.4053782e-06 -0.00010427085 -22.93243 0 1205800 -22.93243 -22.93243 -2.146946e-05 -2.1874977e-05 -2.0792107e-05 -2.1741297e-05 -22.93243 0 1205900 -22.93243 -22.93243 -1.9808113e-05 -4.0516122e-05 -2.9658891e-05 1.0750674e-05 -22.93243 0 1205998 -22.93243 -22.93243 1.6414967e-08 -7.2577445e-07 1.1676076e-06 -3.9258824e-07 -22.93243 0 Loop time of 1.31407 on 1 procs for 706 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9323477716 -22.9324302704 -22.9324302704 Force two-norm initial, final = 0.0567709 2.34824e-08 Force max component initial, final = 0.0542302 4.6178e-09 Final line search alpha, max atom move = 0.5 2.3089e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1137 | 1.1137 | 1.1137 | 0.0 | 84.75 Neigh | 0.012808 | 0.012808 | 0.012808 | 0.0 | 0.97 Comm | 0.042074 | 0.042074 | 0.042074 | 0.0 | 3.20 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.07 Other | | 0.1443 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59560 ave 59560 max 59560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59560 Ave neighs/atom = 513.448 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 : 1205998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205998 -22.931084 -22.931084 7.3734489 -1.7344481 1.6709377 22.183857 -22.931084 0 1206000 -22.931085 -22.931085 0.63844999 3.1187855 2.4896978 -3.6931333 -22.931085 0 1206100 -22.931099 -22.931099 0.00059293897 0.0080823036 -0.0073559549 0.0010524682 -22.931099 0 1206200 -22.931099 -22.931099 9.7931611e-05 0.00036688993 -0.00011910829 4.6013196e-05 -22.931099 0 1206300 -22.931099 -22.931099 2.4910767e-05 3.1978719e-05 1.0319159e-05 3.2434422e-05 -22.931099 0 1206370 -22.931099 -22.931099 -3.71868e-08 3.2784035e-09 -8.1724733e-08 -3.3114071e-08 -22.931099 0 Loop time of 0.941975 on 1 procs for 372 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.931083674 -22.9310989507 -22.9310989507 Force two-norm initial, final = 0.024034 1.73723e-10 Force max component initial, final = 0.023031 8.485e-11 Final line search alpha, max atom move = 0.5 4.2425e-11 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75486 | 0.75486 | 0.75486 | 0.0 | 80.14 Neigh | 0.020652 | 0.020652 | 0.020652 | 0.0 | 2.19 Comm | 0.038558 | 0.038558 | 0.038558 | 0.0 | 4.09 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.05 Other | | 0.1273 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 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 : 1206370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206370 -22.931532 -22.931532 -2.3799847 0.55176367 -0.27900795 -7.4127099 -22.931532 0 1206400 -22.931534 -22.931534 -0.042376446 -0.00070036036 -0.023034049 -0.10339493 -22.931534 0 1206500 -22.931534 -22.931534 -0.0026566402 -0.0029449738 -0.0022615594 -0.0027633875 -22.931534 0 1206600 -22.931534 -22.931534 -0.00124611 0.00013705396 -0.00072773205 -0.0031476518 -22.931534 0 1206700 -22.931534 -22.931534 -3.8139616e-05 -4.0911461e-05 -6.1891163e-05 -1.1616224e-05 -22.931534 0 1206756 -22.931534 -22.931534 9.2377098e-08 1.5525624e-07 1.0929856e-07 1.2576492e-08 -22.931534 0 Loop time of 0.640782 on 1 procs for 386 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 = -22.9315320278 -22.9315335867 -22.9315335867 Force two-norm initial, final = 0.00797392 2.58371e-08 Force max component initial, final = 0.00769621 4.82526e-09 Final line search alpha, max atom move = 0.5 2.41263e-09 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54393 | 0.54393 | 0.54393 | 0.0 | 84.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023695 | 0.023695 | 0.023695 | 0.0 | 3.70 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.07 Other | | 0.07261 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206756 -22.933696 -22.933696 -10.818653 4.7444147 -2.5454799 -34.654895 -22.933696 0 1206800 -22.933734 -22.933734 -0.17357012 3.35679 0.31580805 -4.1933084 -22.933734 0 1206900 -22.933735 -22.933735 -0.0432987 -0.050951293 -0.039203956 -0.03974085 -22.933735 0 1207000 -22.933735 -22.933735 -0.022487518 0.040752248 -0.041931139 -0.066283662 -22.933735 0 1207100 -22.933735 -22.933735 -0.0047963076 -0.007207041 -0.0029917634 -0.0041901184 -22.933735 0 1207133 -22.933735 -22.933735 0.0039050801 0.00077486068 0.0065754602 0.0043649193 -22.933735 0 Loop time of 0.70963 on 1 procs for 377 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 = -22.9336962955 -22.9337354189 -22.9337354189 Force two-norm initial, final = 0.0377824 9.09252e-06 Force max component initial, final = 0.0359796 6.82629e-06 Final line search alpha, max atom move = 1 6.82629e-06 Iterations, force evaluations = 377 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61402 | 0.61402 | 0.61402 | 0.0 | 86.53 Neigh | 0.006593 | 0.006593 | 0.006593 | 0.0 | 0.93 Comm | 0.022238 | 0.022238 | 0.022238 | 0.0 | 3.13 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.06 Other | | 0.06625 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59616 ave 59616 max 59616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59616 Ave neighs/atom = 513.931 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 : 1207133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207133 -22.937584 -22.937584 -19.735972 7.3798417 -4.5441373 -62.04362 -22.937584 0 1207200 -22.937707 -22.937707 2.8095777 3.1060744 3.2855576 2.037101 -22.937707 0 1207300 -22.93771 -22.93771 0.54811048 0.55161265 1.0463809 0.046337891 -22.93771 0 1207400 -22.937711 -22.937711 -0.111911 -0.35646957 -0.40021537 0.42095195 -22.937711 0 1207500 -22.937711 -22.937711 -0.011654305 -0.014290686 -0.019694763 -0.00097746403 -22.937711 0 1207600 -22.937711 -22.937711 -0.002211315 0.00087972449 -0.0059764028 -0.0015372667 -22.937711 0 1207700 -22.937711 -22.937711 -2.4501636e-05 -2.7822368e-05 -2.368987e-05 -2.199267e-05 -22.937711 0 1207718 -22.937711 -22.937711 1.2420189e-06 3.1005953e-06 -8.199192e-07 1.4453806e-06 -22.937711 0 Loop time of 1.02874 on 1 procs for 585 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9375842849 -22.9377114868 -22.9377114868 Force two-norm initial, final = 0.0674854 8.23054e-09 Force max component initial, final = 0.0644098 3.21829e-09 Final line search alpha, max atom move = 0.5 1.60914e-09 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86752 | 0.86752 | 0.86752 | 0.0 | 84.33 Neigh | 0.013808 | 0.013808 | 0.013808 | 0.0 | 1.34 Comm | 0.033667 | 0.033667 | 0.033667 | 0.0 | 3.27 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.06 Other | | 0.1129 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 1207718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207718 -22.943223 -22.943223 -28.974659 9.3439756 -7.1513926 -89.11656 -22.943223 0 1207800 -22.943481 -22.943481 -2.8226306 -5.1819493 -4.1719236 0.88598117 -22.943481 0 1207900 -22.943486 -22.943486 -0.90525598 0.3555663 -1.9663835 -1.1049507 -22.943486 0 1208000 -22.943487 -22.943487 -0.27797824 -0.35272541 -0.59669307 0.11548375 -22.943487 0 1208100 -22.943488 -22.943488 -0.0072060973 -0.027413733 -0.11525733 0.12105277 -22.943488 0 1208200 -22.943488 -22.943488 -3.295353e-05 0.00019591076 -0.00022058585 -7.4185499e-05 -22.943488 0 1208300 -22.943488 -22.943488 -7.223026e-11 1.2903394e-07 -1.4226381e-07 1.3013181e-08 -22.943488 0 1208324 -22.943488 -22.943488 -3.7936556e-10 -4.1784316e-10 4.1697639e-10 -1.1372299e-09 -22.943488 0 Loop time of 1.20163 on 1 procs for 606 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 = -22.9432226952 -22.9434876067 -22.9434876067 Force two-norm initial, final = 0.0968011 2.55862e-12 Force max component initial, final = 0.0925009 1.18042e-12 Final line search alpha, max atom move = 1 1.18042e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.005 | 1.005 | 1.005 | 0.0 | 83.64 Neigh | 0.016251 | 0.016251 | 0.016251 | 0.0 | 1.35 Comm | 0.052276 | 0.052276 | 0.052276 | 0.0 | 4.35 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.06 Other | | 0.1272 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 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 : 1208324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208324 -22.950636 -22.950636 -37.020023 11.649622 -8.4797769 -114.22991 -22.950636 0 1208400 -22.951075 -22.951075 0.82296232 -1.4154377 1.4513969 2.4329277 -22.951075 0 1208500 -22.951081 -22.951081 0.12185261 0.27490953 -0.17009104 0.26073935 -22.951081 0 1208600 -22.951082 -22.951082 0.32534073 0.32963648 0.31779692 0.3285888 -22.951082 0 1208700 -22.951082 -22.951082 0.0032482551 -0.00015831847 -0.00756231 0.017465394 -22.951082 0 1208800 -22.951082 -22.951082 -0.00018263702 -0.00080453421 7.7501253e-05 0.0001791219 -22.951082 0 1208900 -22.951082 -22.951082 1.5604562e-05 2.4948801e-05 1.2098136e-05 9.766749e-06 -22.951082 0 1208967 -22.951082 -22.951082 5.1117161e-07 7.3158165e-07 5.0540579e-07 2.965274e-07 -22.951082 0 Loop time of 1.08034 on 1 procs for 643 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 = -22.9506358986 -22.9510817438 -22.9510817438 Force two-norm initial, final = 0.124026 1.37959e-09 Force max component initial, final = 0.118541 7.58941e-10 Final line search alpha, max atom move = 1 7.58941e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89248 | 0.89248 | 0.89248 | 0.0 | 82.61 Neigh | 0.033301 | 0.033301 | 0.033301 | 0.0 | 3.08 Comm | 0.039143 | 0.039143 | 0.039143 | 0.0 | 3.62 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.07 Other | | 0.1145 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 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 : 1208967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208967 -22.959814 -22.959814 -44.763261 13.003496 -10.631093 -136.66219 -22.959814 0 1209000 -22.960425 -22.960425 -2.2864589 -3.1444643 -1.3243883 -2.3905241 -22.960425 0 1209100 -22.96047 -22.96047 0.025950375 -0.16798301 0.1394861 0.10634803 -22.96047 0 1209200 -22.96047 -22.96047 0.013977345 0.039106516 0.012154019 -0.0093284994 -22.96047 0 1209300 -22.96047 -22.96047 5.7861476e-05 1.0755667e-05 -0.00021010801 0.00037293677 -22.96047 0 1209322 -22.96047 -22.96047 -8.4152592e-07 -4.8072195e-06 3.4010057e-06 -1.118364e-06 -22.96047 0 Loop time of 0.606528 on 1 procs for 355 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9598138426 -22.9604702185 -22.9604702185 Force two-norm initial, final = 0.148425 2.6635e-07 Force max component initial, final = 0.141778 5.84007e-08 Final line search alpha, max atom move = 0.5 2.92004e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48909 | 0.48909 | 0.48909 | 0.0 | 80.64 Neigh | 0.031273 | 0.031273 | 0.031273 | 0.0 | 5.16 Comm | 0.022276 | 0.022276 | 0.022276 | 0.0 | 3.67 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.06 Other | | 0.06339 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 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 : 1209322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209322 -22.970636 -22.970636 -51.031149 14.775857 -11.88287 -155.98643 -22.970636 0 1209400 -22.971504 -22.971504 -2.6401852 -2.5333386 -1.838253 -3.5489641 -22.971504 0 1209500 -22.971515 -22.971515 0.15294739 0.23996054 0.0040726672 0.21480897 -22.971515 0 1209600 -22.971515 -22.971515 0.093856152 -0.027358036 0.17321261 0.13571388 -22.971515 0 1209700 -22.971515 -22.971515 -0.065870167 -0.10940934 0.00046584985 -0.088667011 -22.971515 0 1209800 -22.971515 -22.971515 -0.0044222616 0.019269908 -0.0043613117 -0.028175381 -22.971515 0 1209900 -22.971515 -22.971515 -0.0010976487 -0.0056557113 -0.0012050504 0.0035678156 -22.971515 0 1210000 -22.971515 -22.971515 -0.00014052264 -2.8937785e-05 1.7024432e-05 -0.00040965457 -22.971515 0 1210019 -22.971515 -22.971515 0.00041673469 0.00031247916 -0.0018558367 0.0027935616 -22.971515 0 Loop time of 1.16284 on 1 procs for 697 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 = -22.9706364155 -22.9715151918 -22.9715151918 Force two-norm initial, final = 0.169483 3.55821e-06 Force max component initial, final = 0.161769 2.89721e-06 Final line search alpha, max atom move = 1 2.89721e-06 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96349 | 0.96349 | 0.96349 | 0.0 | 82.86 Neigh | 0.029073 | 0.029073 | 0.029073 | 0.0 | 2.50 Comm | 0.043274 | 0.043274 | 0.043274 | 0.0 | 3.72 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.07 Other | | 0.126 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 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 : 1210019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210019 -22.982835 -22.982835 -56.575155 14.851606 -12.842182 -171.73489 -22.982835 0 1210100 -22.983876 -22.983876 -4.327408 -20.200089 2.4173377 4.800527 -22.983876 0 1210200 -22.983909 -22.983909 -0.027194216 0.6628255 -0.33167713 -0.41273102 -22.983909 0 1210300 -22.98391 -22.98391 0.27854107 -0.10420558 -0.013052246 0.95288102 -22.98391 0 1210400 -22.98391 -22.98391 0.057566465 0.037458925 -0.22280253 0.358043 -22.98391 0 1210500 -22.98391 -22.98391 -0.14472729 -0.34013039 -0.18591231 0.091860836 -22.98391 0 1210600 -22.98391 -22.98391 0.11406148 0.088182581 0.24902945 0.0049723937 -22.98391 0 1210700 -22.98391 -22.98391 0.042834433 0.020564942 0.0082644215 0.099673934 -22.98391 0 1210770 -22.98391 -22.98391 -0.00094870789 0.00093690002 -1.7282935e-05 -0.0037657408 -22.98391 0 Loop time of 1.23243 on 1 procs for 751 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 = -22.9828350711 -22.9839100528 -22.9839100528 Force two-norm initial, final = 0.186419 4.35269e-06 Force max component initial, final = 0.178031 3.90396e-06 Final line search alpha, max atom move = 1 3.90396e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0183 | 1.0183 | 1.0183 | 0.0 | 82.62 Neigh | 0.034708 | 0.034708 | 0.034708 | 0.0 | 2.82 Comm | 0.045204 | 0.045204 | 0.045204 | 0.0 | 3.67 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.07 Other | | 0.1332 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 1210770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210770 -22.995857 -22.995857 -58.614846 14.107736 -13.796488 -176.15579 -22.995857 0 1210800 -22.996931 -22.996931 1.3070883 -7.180417 6.694974 4.4067078 -22.996931 0 1210900 -22.997021 -22.997021 -2.4961293 -2.1559059 -3.2974729 -2.0350091 -22.997021 0 1211000 -22.997023 -22.997023 -0.081762798 0.15554165 0.23991596 -0.64074601 -22.997023 0 1211100 -22.997023 -22.997023 -0.05554381 -0.26241587 -0.15244635 0.24823079 -22.997023 0 1211200 -22.997023 -22.997023 -0.016835936 0.10351206 -0.11660694 -0.037412929 -22.997023 0 1211300 -22.997023 -22.997023 -2.8847249e-05 -6.3296669e-05 9.3455301e-05 -0.00011670038 -22.997023 0 1211400 -22.997023 -22.997023 -6.4099962e-07 -1.5266294e-07 -5.2147774e-07 -1.2488582e-06 -22.997023 0 1211500 -22.997023 -22.997023 7.641838e-08 6.1198909e-08 9.3451006e-08 7.4605225e-08 -22.997023 0 Loop time of 1.1832 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 = -22.9958574995 -22.997023346 -22.997023346 Force two-norm initial, final = 0.191371 1.40197e-10 Force max component initial, final = 0.182535 9.67995e-11 Final line search alpha, max atom move = 1 9.67995e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96226 | 0.96226 | 0.96226 | 0.0 | 81.33 Neigh | 0.051881 | 0.051881 | 0.051881 | 0.0 | 4.38 Comm | 0.043778 | 0.043778 | 0.043778 | 0.0 | 3.70 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.07 Other | | 0.1243 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 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 : 1211500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211500 -23.008647 -23.008647 -56.150632 12.61347 -13.778412 -167.28695 -23.008647 0 1211600 -23.009715 -23.009715 3.4618735 1.9472657 8.7439899 -0.30563522 -23.009715 0 1211700 -23.009717 -23.009717 0.40700222 -0.31229003 0.52830139 1.0049953 -23.009717 0 1211800 -23.009717 -23.009717 0.35048309 0.12161894 0.41442287 0.51540745 -23.009717 0 1211900 -23.009718 -23.009718 -0.063892512 -0.050849504 -0.10562752 -0.035200511 -23.009718 0 1212000 -23.009718 -23.009718 -0.0001107138 -0.0015553188 -0.00021923361 0.0014424111 -23.009718 0 1212100 -23.009718 -23.009718 -9.4379299e-07 -2.4408613e-06 -7.6988092e-06 7.3082916e-06 -23.009718 0 1212200 -23.009718 -23.009718 -4.2121298e-08 8.4496467e-08 -3.5862713e-07 1.4776676e-07 -23.009718 0 1212229 -23.009718 -23.009718 -5.4565102e-07 -4.7401343e-07 -3.3339808e-07 -8.2954155e-07 -23.009718 0 Loop time of 1.33449 on 1 procs for 729 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 = -23.0086472745 -23.0097177251 -23.0097177251 Force two-norm initial, final = 0.181869 1.29153e-09 Force max component initial, final = 0.17327 8.59267e-10 Final line search alpha, max atom move = 1 8.59267e-10 Iterations, force evaluations = 729 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0786 | 1.0786 | 1.0786 | 0.0 | 80.83 Neigh | 0.074181 | 0.074181 | 0.074181 | 0.0 | 5.56 Comm | 0.046104 | 0.046104 | 0.046104 | 0.0 | 3.45 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.06 Other | | 0.1345 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212229 -23.019553 -23.019553 -47.659685 8.7822473 -11.307043 -140.45426 -23.019553 0 1212300 -23.020291 -23.020291 0.19011399 0.66535372 0.29249036 -0.3875021 -23.020291 0 1212400 -23.020294 -23.020294 -0.050529929 -0.016090428 -0.038625654 -0.096873703 -23.020294 0 1212500 -23.020294 -23.020294 0.0043851004 0.016914546 0.017190221 -0.020949466 -23.020294 0 1212600 -23.020294 -23.020294 0.0033291966 0.0035845479 0.0031575949 0.0032454471 -23.020294 0 1212700 -23.020294 -23.020294 2.597505e-05 3.512561e-05 -2.6221682e-06 4.5421708e-05 -23.020294 0 1212800 -23.020294 -23.020294 4.0479373e-08 -9.0388632e-08 6.5257009e-08 1.4656974e-07 -23.020294 0 1212895 -23.020294 -23.020294 4.3168379e-10 6.7236299e-10 3.5171348e-10 2.7097489e-10 -23.020294 0 Loop time of 1.44189 on 1 procs for 666 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 = -23.0195534695 -23.0202941479 -23.0202941479 Force two-norm initial, final = 0.152504 1.03996e-12 Force max component initial, final = 0.145418 6.95807e-13 Final line search alpha, max atom move = 1 6.95807e-13 Iterations, force evaluations = 666 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1668 | 1.1668 | 1.1668 | 0.0 | 80.92 Neigh | 0.036689 | 0.036689 | 0.036689 | 0.0 | 2.54 Comm | 0.042179 | 0.042179 | 0.042179 | 0.0 | 2.93 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.05 Other | | 0.1952 | | | 13.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212895 -23.02645 -23.02645 -29.380675 4.2527555 -6.4615717 -85.933209 -23.02645 0 1212900 -23.026634 -23.026634 -28.161594 -14.419481 -29.696249 -40.369051 -23.026634 0 1213000 -23.026724 -23.026724 -1.4997139 -0.26230731 -1.9135486 -2.3232858 -23.026724 0 1213100 -23.026725 -23.026725 0.64262955 0.54553189 0.86219474 0.52016201 -23.026725 0 1213200 -23.026725 -23.026725 -0.084510074 -0.35315537 0.024231989 0.075393158 -23.026725 0 1213300 -23.026725 -23.026725 -0.056268168 -0.0083438865 0.022077815 -0.18253843 -23.026725 0 1213400 -23.026725 -23.026725 -4.9506445e-05 -3.9299324e-05 -2.8180205e-05 -8.1039806e-05 -23.026725 0 1213458 -23.026725 -23.026725 -7.0465884e-07 1.1295415e-05 -7.8830873e-06 -5.5263046e-06 -23.026725 0 Loop time of 1.03549 on 1 procs for 563 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 = -23.0264496548 -23.0267253613 -23.0267253613 Force two-norm initial, final = 0.0933126 1.64711e-08 Force max component initial, final = 0.0889414 1.16876e-08 Final line search alpha, max atom move = 1 1.16876e-08 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86143 | 0.86143 | 0.86143 | 0.0 | 83.19 Neigh | 0.021256 | 0.021256 | 0.021256 | 0.0 | 2.05 Comm | 0.037138 | 0.037138 | 0.037138 | 0.0 | 3.59 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.07 Other | | 0.1148 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213458 -23.027461 -23.027461 -3.2382406 -0.49165713 0.82979477 -10.05286 -23.027461 0 1213500 -23.027465 -23.027465 0.13274465 -0.12577773 0.71397855 -0.18996687 -23.027465 0 1213600 -23.027465 -23.027465 0.00047007231 0.00052476814 -0.0014935556 0.0023790044 -23.027465 0 1213700 -23.027465 -23.027465 0.00043801432 0.00031575133 0.00042262829 0.00057566334 -23.027465 0 1213800 -23.027465 -23.027465 -2.9751638e-07 -1.7205085e-06 -2.7652438e-06 3.5932031e-06 -23.027465 0 1213821 -23.027465 -23.027465 -2.1872134e-07 -6.3244215e-07 -8.7206877e-07 8.4834689e-07 -23.027465 0 Loop time of 0.648008 on 1 procs for 363 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0274613592 -23.027465103 -23.027465103 Force two-norm initial, final = 0.0109488 3.65625e-09 Force max component initial, final = 0.0104028 9.02404e-10 Final line search alpha, max atom move = 0.5 4.51202e-10 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54683 | 0.54683 | 0.54683 | 0.0 | 84.39 Neigh | 0.0025659 | 0.0025659 | 0.0025659 | 0.0 | 0.40 Comm | 0.023488 | 0.023488 | 0.023488 | 0.0 | 3.62 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.07 Other | | 0.07454 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213821 -23.022178 -23.022178 24.873986 -6.7199168 8.3411431 73.00073 -23.022178 0 1213900 -23.022358 -23.022358 -0.81496754 0.095821526 -1.5491285 -0.99159567 -23.022358 0 1214000 -23.02236 -23.02236 0.01557515 -0.19773191 0.39253276 -0.1480754 -23.02236 0 1214100 -23.02236 -23.02236 0.0084980825 0.064203345 -0.0081453062 -0.030563791 -23.02236 0 1214200 -23.02236 -23.02236 -0.0085603128 -0.0042807719 -0.01175608 -0.0096440862 -23.02236 0 1214249 -23.02236 -23.02236 -0.00017916692 -0.00015302572 -0.00018243684 -0.00020203819 -23.02236 0 Loop time of 1.04758 on 1 procs for 428 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0221781684 -23.0223599144 -23.0223599144 Force two-norm initial, final = 0.079765 5.62534e-07 Force max component initial, final = 0.0755402 2.09058e-07 Final line search alpha, max atom move = 0.5 1.04529e-07 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86051 | 0.86051 | 0.86051 | 0.0 | 82.14 Neigh | 0.03599 | 0.03599 | 0.03599 | 0.0 | 3.44 Comm | 0.046076 | 0.046076 | 0.046076 | 0.0 | 4.40 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.05 Other | | 0.1043 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 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 : 1214249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214249 -23.012082 -23.012082 47.585869 -13.717954 14.379722 142.09584 -23.012082 0 1214300 -23.012726 -23.012726 -0.31312483 -0.71796214 -3.1316952 2.9102829 -23.012726 0 1214400 -23.012745 -23.012745 -0.19129516 -0.78546791 0.16828952 0.043292895 -23.012745 0 1214500 -23.012745 -23.012745 0.20447253 0.58922346 -0.24154944 0.26574358 -23.012745 0 1214600 -23.012746 -23.012746 -0.054734093 -0.072678227 -0.046510923 -0.04501313 -23.012746 0 1214700 -23.012746 -23.012746 -0.002185396 -0.009140823 0.005981331 -0.0033966959 -23.012746 0 1214739 -23.012746 -23.012746 4.1358288e-06 0.00011094309 -7.7551878e-05 -2.0983723e-05 -23.012746 0 Loop time of 0.955439 on 1 procs for 490 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0120822141 -23.0127455235 -23.0127455235 Force two-norm initial, final = 0.155188 4.34168e-07 Force max component initial, final = 0.147061 1.14869e-07 Final line search alpha, max atom move = 0.5 5.74346e-08 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78941 | 0.78941 | 0.78941 | 0.0 | 82.62 Neigh | 0.029216 | 0.029216 | 0.029216 | 0.0 | 3.06 Comm | 0.032989 | 0.032989 | 0.032989 | 0.0 | 3.45 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.06 Other | | 0.103 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 25 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214739 -22.999549 -22.999549 62.862833 -16.244321 18.110538 186.72228 -22.999549 0 1214800 -23.000609 -23.000609 0.47166609 2.8696572 4.8792349 -6.3338938 -23.000609 0 1214900 -23.000635 -23.000635 -0.90308186 -2.0613618 -0.46716652 -0.18071725 -23.000635 0 1215000 -23.000636 -23.000636 -0.090706692 0.07521451 -0.19468306 -0.15265153 -23.000636 0 1215100 -23.000636 -23.000636 0.0067648925 0.1248602 -0.085811216 -0.018754305 -23.000636 0 1215200 -23.000636 -23.000636 0.0076739656 0.013799391 -0.010762494 0.019985 -23.000636 0 1215300 -23.000636 -23.000636 0.00028517403 -0.00080797433 0.00073561659 0.00092787983 -23.000636 0 1215400 -23.000636 -23.000636 3.090603e-05 0.00012496649 -0.00016816125 0.00013591286 -23.000636 0 1215445 -23.000636 -23.000636 -2.7926956e-08 1.1012541e-06 -4.4947834e-07 -7.3555666e-07 -23.000636 0 Loop time of 1.40753 on 1 procs for 706 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9995492535 -23.0006355688 -23.0006355688 Force two-norm initial, final = 0.203498 2.59214e-08 Force max component initial, final = 0.193303 5.36731e-09 Final line search alpha, max atom move = 0.5 2.68366e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1709 | 1.1709 | 1.1709 | 0.0 | 83.19 Neigh | 0.030954 | 0.030954 | 0.030954 | 0.0 | 2.20 Comm | 0.047009 | 0.047009 | 0.047009 | 0.0 | 3.34 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.06 Other | | 0.1576 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 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 : 1215445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215445 -22.98656 -22.98656 67.764377 -19.16098 19.460351 202.99376 -22.98656 0 1215500 -22.987767 -22.987767 -3.1338015 -2.384446 -4.580361 -2.4365973 -22.987767 0 1215600 -22.987805 -22.987805 0.2078192 -0.030240913 0.27165077 0.38204773 -22.987805 0 1215700 -22.987805 -22.987805 0.067100522 0.11340995 0.14680916 -0.058917544 -22.987805 0 1215800 -22.987805 -22.987805 0.13906866 0.22668963 0.0016926728 0.18882368 -22.987805 0 1215900 -22.987805 -22.987805 -0.012080837 -0.011120946 0.01397052 -0.039092084 -22.987805 0 1216000 -22.987805 -22.987805 -0.0057749118 -0.0087762161 -0.0052760932 -0.0032724261 -22.987805 0 1216012 -22.987805 -22.987805 0.0031421626 0.00200451 0.0017412246 0.0056807531 -22.987805 0 Loop time of 1.0679 on 1 procs for 567 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 = -22.9865597163 -22.9878052891 -22.9878052891 Force two-norm initial, final = 0.221223 6.70526e-06 Force max component initial, final = 0.210229 5.88286e-06 Final line search alpha, max atom move = 1 5.88286e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87766 | 0.87766 | 0.87766 | 0.0 | 82.19 Neigh | 0.035047 | 0.035047 | 0.035047 | 0.0 | 3.28 Comm | 0.038847 | 0.038847 | 0.038847 | 0.0 | 3.64 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.07 Other | | 0.1155 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 1216012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216012 -22.994975 -22.994975 -35.531599 -7.3816237 5.5074168 -104.72059 -22.994975 0 1216100 -22.995361 -22.995361 0.041186158 -5.9205957 4.562773 1.4813813 -22.995361 0 1216200 -22.995367 -22.995367 -0.0069290436 0.026102742 -0.0089026042 -0.037987268 -22.995367 0 1216300 -22.995367 -22.995367 -0.01704232 -0.03458457 -0.00068423167 -0.015858158 -22.995367 0 1216367 -22.995367 -22.995367 -2.4361049e-07 9.9445185e-07 4.4205928e-07 -2.1673426e-06 -22.995367 0 Loop time of 0.751954 on 1 procs for 355 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9949750445 -22.9953670283 -22.9953670283 Force two-norm initial, final = 0.113527 1.6058e-07 Force max component initial, final = 0.108498 3.95108e-08 Final line search alpha, max atom move = 0.5 1.97554e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61939 | 0.61939 | 0.61939 | 0.0 | 82.37 Neigh | 0.033099 | 0.033099 | 0.033099 | 0.0 | 4.40 Comm | 0.025258 | 0.025258 | 0.025258 | 0.0 | 3.36 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.06 Other | | 0.07368 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 1216367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216367 -22.982254 -22.982254 63.131654 -22.290947 21.638599 190.04731 -22.982254 0 1216400 -22.983255 -22.983255 -2.2646901 17.430678 -19.237766 -4.9869822 -22.983255 0 1216500 -22.983349 -22.983349 0.4147696 1.2790418 0.82662349 -0.86135653 -22.983349 0 1216600 -22.983349 -22.983349 -0.052775597 0.0070340298 -0.19059675 0.025235926 -22.983349 0 1216700 -22.98335 -22.98335 0.056149703 0.026121129 0.052669867 0.089658114 -22.98335 0 1216800 -22.98335 -22.98335 -0.00015649931 0.00030068531 0.00031705216 -0.0010872354 -22.98335 0 1216900 -22.98335 -22.98335 -3.2345857e-05 -7.8476256e-05 -0.00012382462 0.0001052633 -22.98335 0 1217000 -22.98335 -22.98335 9.7001751e-08 1.3047493e-07 1.2530433e-07 3.522599e-08 -22.98335 0 1217100 -22.98335 -22.98335 -6.1733545e-08 -7.4656533e-08 -4.2611072e-08 -6.7933031e-08 -22.98335 0 1217200 -22.98335 -22.98335 2.8335116e-09 -2.4935947e-08 9.245413e-09 2.4191069e-08 -22.98335 0 1217250 -22.98335 -22.98335 1.3808869e-08 1.9951333e-08 8.6029333e-09 1.287234e-08 -22.98335 0 Loop time of 1.69606 on 1 procs for 883 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 = -22.9822540438 -22.9833495687 -22.9833495687 Force two-norm initial, final = 0.207916 2.66728e-11 Force max component initial, final = 0.196854 2.06766e-11 Final line search alpha, max atom move = 1 2.06766e-11 Iterations, force evaluations = 883 1765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4007 | 1.4007 | 1.4007 | 0.0 | 82.59 Neigh | 0.036546 | 0.036546 | 0.036546 | 0.0 | 2.15 Comm | 0.056394 | 0.056394 | 0.056394 | 0.0 | 3.32 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.07 Other | | 0.201 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 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 : 1217250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217250 -22.971445 -22.971445 58.529052 -20.290432 19.216637 176.66095 -22.971445 0 1217300 -22.972344 -22.972344 3.1434605 4.675242 2.1788161 2.5763234 -22.972344 0 1217400 -22.972379 -22.972379 -0.38810907 -1.4350972 -0.20686495 0.47763489 -22.972379 0 1217500 -22.97238 -22.97238 -0.012829355 0.062184281 -0.075692054 -0.024980292 -22.97238 0 1217600 -22.97238 -22.97238 -0.00010462661 -0.00048077715 0.00045010634 -0.00028320901 -22.97238 0 1217605 -22.97238 -22.97238 -1.5494091e-05 -0.00029595044 -5.6082691e-05 0.00030555085 -22.97238 0 Loop time of 0.620066 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9714449639 -22.9723797334 -22.9723797334 Force two-norm initial, final = 0.192983 1.67234e-06 Force max component initial, final = 0.183062 3.77307e-07 Final line search alpha, max atom move = 0.5 1.88653e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50687 | 0.50687 | 0.50687 | 0.0 | 81.74 Neigh | 0.023293 | 0.023293 | 0.023293 | 0.0 | 3.76 Comm | 0.022697 | 0.022697 | 0.022697 | 0.0 | 3.66 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.06 Other | | 0.0667 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 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 : 1217605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217605 -22.962198 -22.962198 50.79054 -17.641233 16.069382 153.94347 -22.962198 0 1217700 -22.962902 -22.962902 1.3751969 1.3421677 1.2626329 1.5207901 -22.962902 0 1217800 -22.962907 -22.962907 -0.26366926 -0.25307519 -0.35069515 -0.18723743 -22.962907 0 1217900 -22.962907 -22.962907 -0.00067324156 -0.00035198664 -0.00028266973 -0.0013850683 -22.962907 0 1218000 -22.962907 -22.962907 2.8091547e-05 3.6522961e-05 6.7370149e-05 -1.9618469e-05 -22.962907 0 1218091 -22.962907 -22.962907 -6.5021534e-06 -7.170725e-06 -1.2295426e-05 -4.0309547e-08 -22.962907 0 Loop time of 0.841151 on 1 procs for 486 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 = -22.9621982726 -22.9629071991 -22.9629071991 Force two-norm initial, final = 0.168005 2.03683e-08 Force max component initial, final = 0.159582 1.27496e-08 Final line search alpha, max atom move = 1 1.27496e-08 Iterations, force evaluations = 486 971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66753 | 0.66753 | 0.66753 | 0.0 | 79.36 Neigh | 0.041873 | 0.041873 | 0.041873 | 0.0 | 4.98 Comm | 0.045544 | 0.045544 | 0.045544 | 0.0 | 5.41 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.07 Other | | 0.08553 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 25 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 : 1218091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218091 -22.954686 -22.954686 41.484526 -14.713785 12.950061 126.2173 -22.954686 0 1218100 -22.955039 -22.955039 -27.237229 41.491708 -95.82491 -27.378486 -22.955039 0 1218200 -22.955166 -22.955166 -0.61119744 -1.5865281 -0.69908116 0.45201694 -22.955166 0 1218300 -22.955166 -22.955166 0.10266402 -0.096737902 0.34614768 0.058582292 -22.955166 0 1218400 -22.955166 -22.955166 -0.085709514 -0.15172486 0.017836276 -0.12323996 -22.955166 0 1218500 -22.955166 -22.955166 -0.00030647737 -0.00037954887 -0.00013350432 -0.00040637893 -22.955166 0 1218600 -22.955166 -22.955166 -4.282811e-07 -4.2044582e-07 -5.6698626e-07 -2.9741122e-07 -22.955166 0 1218651 -22.955166 -22.955166 -1.7742494e-07 -1.5546682e-07 -3.1260472e-07 -6.4203268e-08 -22.955166 0 Loop time of 0.905623 on 1 procs for 560 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.954686165 -22.9551663383 -22.9551663383 Force two-norm initial, final = 0.137716 7.29994e-10 Force max component initial, final = 0.130885 3.24247e-10 Final line search alpha, max atom move = 0.5 1.62124e-10 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75194 | 0.75194 | 0.75194 | 0.0 | 83.03 Neigh | 0.024288 | 0.024288 | 0.024288 | 0.0 | 2.68 Comm | 0.032742 | 0.032742 | 0.032742 | 0.0 | 3.62 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.07 Other | | 0.0959 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 Neighbor list builds = 21 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218651 -22.948948 -22.948948 31.510648 -11.794254 9.6679138 96.658285 -22.948948 0 1218700 -22.949215 -22.949215 1.9318916 7.1484001 -6.1920504 4.839325 -22.949215 0 1218800 -22.949231 -22.949231 -0.7249428 -1.084361 -1.2256003 0.13513282 -22.949231 0 1218900 -22.949232 -22.949232 -0.38032568 0.0038551146 -0.57927452 -0.56555763 -22.949232 0 1219000 -22.949232 -22.949232 -0.066481593 -0.13205203 -0.1266098 0.059217051 -22.949232 0 1219100 -22.949232 -22.949232 0.00089213392 0.0071364917 -0.001712815 -0.002747275 -22.949232 0 1219200 -22.949232 -22.949232 3.6357101e-06 -1.488895e-05 7.6284734e-06 1.8167607e-05 -22.949232 0 1219300 -22.949232 -22.949232 3.0710357e-08 -1.3033311e-07 2.7843865e-07 -5.5974468e-08 -22.949232 0 1219400 -22.949232 -22.949232 -1.9007972e-09 -2.0633122e-09 -4.6377633e-09 9.9868401e-10 -22.949232 0 1219472 -22.949232 -22.949232 -9.4305823e-11 -1.7452613e-10 -2.4913925e-10 1.407479e-10 -22.949232 0 Loop time of 1.41503 on 1 procs for 821 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 = -22.9489475319 -22.94923207 -22.94923207 Force two-norm initial, final = 0.105472 8.08164e-13 Force max component initial, final = 0.100261 2.58478e-13 Final line search alpha, max atom move = 1 2.58478e-13 Iterations, force evaluations = 821 1641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2063 | 1.2063 | 1.2063 | 0.0 | 85.25 Neigh | 0.016958 | 0.016958 | 0.016958 | 0.0 | 1.20 Comm | 0.047936 | 0.047936 | 0.047936 | 0.0 | 3.39 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.06 Other | | 0.1428 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59679 ave 59679 max 59679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59679 Ave neighs/atom = 514.474 Neighbor list builds = 15 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219472 -22.944998 -22.944998 21.984883 -8.9115164 6.9202065 67.945959 -22.944998 0 1219500 -22.945122 -22.945122 1.2966002 3.5753628 1.1661373 -0.85169941 -22.945122 0 1219600 -22.945133 -22.945133 1.5815801 2.4830905 0.028707442 2.2329422 -22.945133 0 1219700 -22.945135 -22.945135 -0.26994957 0.59873729 -0.27837559 -1.1302104 -22.945135 0 1219800 -22.945136 -22.945136 -0.11442154 -0.012482834 0.30347609 -0.63425788 -22.945136 0 1219900 -22.945136 -22.945136 -0.005943693 0.01091566 -0.011086711 -0.017660028 -22.945136 0 1219995 -22.945136 -22.945136 8.8202475e-05 5.4327268e-05 0.00010064428 0.00010963588 -22.945136 0 Loop time of 1.195 on 1 procs for 523 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 = -22.944997934 -22.9451361075 -22.9451361075 Force two-norm initial, final = 0.074117 2.47181e-07 Force max component initial, final = 0.0704944 1.13747e-07 Final line search alpha, max atom move = 1 1.13747e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0372 | 1.0372 | 1.0372 | 0.0 | 86.79 Neigh | 0.016265 | 0.016265 | 0.016265 | 0.0 | 1.36 Comm | 0.032367 | 0.032367 | 0.032367 | 0.0 | 2.71 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.05 Other | | 0.1084 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 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 : 1219995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219995 -22.942827 -22.942827 12.241794 -3.7659831 3.6245742 36.866792 -22.942827 0 1220000 -22.942852 -22.942852 -24.455288 -24.125278 -17.375022 -31.865563 -22.942852 0 1220100 -22.942869 -22.942869 0.012973225 0.0079517186 0.024816664 0.0061512916 -22.942869 0 1220200 -22.942869 -22.942869 -0.033374835 -0.073916219 0.014248007 -0.040456294 -22.942869 0 1220300 -22.942869 -22.942869 0.033528304 0.04636328 0.019464988 0.034756643 -22.942869 0 1220400 -22.942869 -22.942869 0.0018872721 0.02690605 -0.021334209 8.9975173e-05 -22.942869 0 1220500 -22.942869 -22.942869 -0.00057274423 -0.00035839713 0.00027238787 -0.0016322234 -22.942869 0 1220600 -22.942869 -22.942869 -1.0210661e-05 -1.9459562e-05 -2.4270044e-05 1.3097624e-05 -22.942869 0 1220700 -22.942869 -22.942869 -4.4181075e-10 -4.0845954e-09 -1.5095702e-08 1.7854865e-08 -22.942869 0 1220701 -22.942869 -22.942869 -4.4181075e-10 -4.0845954e-09 -1.5095702e-08 1.7854865e-08 -22.942869 0 Loop time of 1.14233 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9428270639 -22.9428694345 -22.9428694345 Force two-norm initial, final = 0.0401178 6.79373e-10 Force max component initial, final = 0.0382556 1.65921e-10 Final line search alpha, max atom move = 0.5 8.29604e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95991 | 0.95991 | 0.95991 | 0.0 | 84.03 Neigh | 0.014942 | 0.014942 | 0.014942 | 0.0 | 1.31 Comm | 0.041706 | 0.041706 | 0.041706 | 0.0 | 3.65 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.07 Other | | 0.1248 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59544 ave 59544 max 59544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59544 Ave neighs/atom = 513.31 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 : 1220701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220701 -22.942417 -22.942417 2.5536321 -0.98530945 1.1121996 7.534006 -22.942417 0 1220800 -22.942418 -22.942418 -0.0084136736 -0.042471315 0.014477103 0.0027531908 -22.942418 0 1220900 -22.942418 -22.942418 -0.00042655239 -0.00051815666 -0.0011424535 0.00038095305 -22.942418 0 1221000 -22.942418 -22.942418 -5.5572726e-05 -8.8750558e-05 0.00040052191 -0.00047848953 -22.942418 0 1221100 -22.942418 -22.942418 -5.0991937e-06 -3.706336e-06 1.2566111e-05 -2.4157356e-05 -22.942418 0 1221200 -22.942418 -22.942418 3.407805e-06 4.1886367e-06 2.4175208e-06 3.6172575e-06 -22.942418 0 1221300 -22.942418 -22.942418 -3.8082598e-08 -1.5135336e-07 -2.8476149e-08 6.5581717e-08 -22.942418 0 1221400 -22.942418 -22.942418 -1.4044388e-08 -5.5893707e-09 -7.4730154e-09 -2.9070778e-08 -22.942418 0 Loop time of 1.188 on 1 procs for 699 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 = -22.9424165739 -22.9424183436 -22.9424183436 Force two-norm initial, final = 0.00825967 3.18365e-11 Force max component initial, final = 0.00781853 3.01687e-11 Final line search alpha, max atom move = 1 3.01687e-11 Iterations, force evaluations = 699 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0105 | 1.0105 | 1.0105 | 0.0 | 85.06 Neigh | 0.0018868 | 0.0018868 | 0.0018868 | 0.0 | 0.16 Comm | 0.042173 | 0.042173 | 0.042173 | 0.0 | 3.55 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.07 Other | | 0.1325 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59533 ave 59533 max 59533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59533 Ave neighs/atom = 513.216 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221400 -22.943769 -22.943769 -7.2563325 2.4523729 -2.2159133 -22.005457 -22.943769 0 1221500 -22.943784 -22.943784 -0.16654513 0.015382213 -0.45872228 -0.056295325 -22.943784 0 1221600 -22.943784 -22.943784 -0.018736898 -0.067369138 0.048856268 -0.037697824 -22.943784 0 1221700 -22.943784 -22.943784 -0.0004297826 0.006983875 -0.0082250417 -4.8181096e-05 -22.943784 0 1221800 -22.943784 -22.943784 -0.0047139604 -0.012186696 -0.0026286461 0.0006734607 -22.943784 0 1221900 -22.943784 -22.943784 -0.001130978 -0.0025471568 -0.00016551129 -0.00068026576 -22.943784 0 1222000 -22.943784 -22.943784 -9.1396891e-05 -0.00016738042 -5.8229793e-05 -4.8580465e-05 -22.943784 0 1222036 -22.943784 -22.943784 -4.3252438e-05 -1.5667308e-05 -8.9401197e-05 -2.468881e-05 -22.943784 0 Loop time of 1.0682 on 1 procs for 636 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 = -22.9437685645 -22.9437835616 -22.9437835616 Force two-norm initial, final = 0.023918 9.80522e-08 Force max component initial, final = 0.0228369 9.27745e-08 Final line search alpha, max atom move = 1 9.27745e-08 Iterations, force evaluations = 636 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90351 | 0.90351 | 0.90351 | 0.0 | 84.58 Neigh | 0.0079627 | 0.0079627 | 0.0079627 | 0.0 | 0.75 Comm | 0.038121 | 0.038121 | 0.038121 | 0.0 | 3.57 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.07 Other | | 0.1177 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 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 : 1222036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222036 -22.946894 -22.946894 -15.568304 7.223975 -4.936262 -48.992626 -22.946894 0 1222100 -22.946973 -22.946973 -0.08738586 -0.089679795 -0.051338518 -0.12113927 -22.946973 0 1222200 -22.946973 -22.946973 0.0062705897 0.019290075 0.010816461 -0.011294767 -22.946973 0 1222300 -22.946973 -22.946973 -0.0016786987 -0.0019327633 -0.0022166001 -0.00088673259 -22.946973 0 1222391 -22.946973 -22.946973 1.9285693e-07 -1.4583915e-06 -2.1911989e-06 4.2281612e-06 -22.946973 0 Loop time of 0.610511 on 1 procs for 355 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9468941135 -22.9469730396 -22.9469730396 Force two-norm initial, final = 0.0535958 8.11025e-08 Force max component initial, final = 0.0508409 1.98687e-08 Final line search alpha, max atom move = 0.5 9.93437e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51005 | 0.51005 | 0.51005 | 0.0 | 83.55 Neigh | 0.013278 | 0.013278 | 0.013278 | 0.0 | 2.17 Comm | 0.021756 | 0.021756 | 0.021756 | 0.0 | 3.56 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.06 Other | | 0.06495 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 1222391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222391 -22.951793 -22.951793 -25.376931 9.0165905 -7.6328269 -77.514555 -22.951793 0 1222400 -22.95194 -22.95194 -21.611132 -53.74253 -32.420577 21.329711 -22.95194 0 1222500 -22.951989 -22.951989 0.045087269 0.25631125 -0.079718113 -0.041331326 -22.951989 0 1222600 -22.951989 -22.951989 -0.03839402 -0.075082 -0.077023117 0.036923058 -22.951989 0 1222700 -22.951989 -22.951989 -0.024287083 -0.035440051 -0.022834378 -0.014586821 -22.951989 0 1222800 -22.951989 -22.951989 8.5404507e-05 0.0044119512 0.0020711225 -0.0062268602 -22.951989 0 1222900 -22.951989 -22.951989 0.00055538059 0.00078318447 0.0005010983 0.000381859 -22.951989 0 1223000 -22.951989 -22.951989 6.3988296e-05 -1.3746848e-05 3.2721521e-05 0.00017299021 -22.951989 0 1223100 -22.951989 -22.951989 -1.3274341e-09 -3.2082961e-07 -9.4570212e-07 1.2625494e-06 -22.951989 0 1223200 -22.951989 -22.951989 -3.2512241e-09 -1.0016105e-08 4.5354938e-09 -4.2730613e-09 -22.951989 0 1223297 -22.951989 -22.951989 8.5989699e-10 1.3203953e-09 1.1016704e-09 1.5762528e-10 -22.951989 0 Loop time of 1.53997 on 1 procs for 906 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 = -22.9517933973 -22.9519892461 -22.9519892461 Force two-norm initial, final = 0.0843568 2.437e-12 Force max component initial, final = 0.0804292 1.36974e-12 Final line search alpha, max atom move = 1 1.36974e-12 Iterations, force evaluations = 906 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.286 | 1.286 | 1.286 | 0.0 | 83.51 Neigh | 0.016402 | 0.016402 | 0.016402 | 0.0 | 1.07 Comm | 0.066821 | 0.066821 | 0.066821 | 0.0 | 4.34 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.06 Other | | 0.1696 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 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 : 1223297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223297 -22.958476 -22.958476 -33.03826 11.977268 -10.020778 -101.07127 -22.958476 0 1223300 -22.958527 -22.958527 8.9199278 -69.433007 -4.7365981 100.92939 -22.958527 0 1223400 -22.958825 -22.958825 1.6179767 2.8438047 -0.37470638 2.3848317 -22.958825 0 1223500 -22.958827 -22.958827 0.36689159 0.73827227 0.88799013 -0.52558762 -22.958827 0 1223600 -22.958827 -22.958827 0.068762807 0.76881927 -0.4371306 -0.12540026 -22.958827 0 1223700 -22.958827 -22.958827 -0.057323354 -0.016979774 -0.062031612 -0.092958676 -22.958827 0 1223800 -22.958827 -22.958827 0.00028597551 0.00015203887 0.00055081385 0.00015507381 -22.958827 0 1223900 -22.958827 -22.958827 7.8177962e-08 -2.3603585e-07 -1.9151905e-09 4.7248492e-07 -22.958827 0 1224000 -22.958827 -22.958827 8.8837949e-08 1.4036654e-07 2.6558338e-08 9.9588968e-08 -22.958827 0 1224003 -22.958827 -22.958827 4.1390175e-11 -1.8543945e-10 9.3060876e-10 -6.2099879e-10 -22.958827 0 Loop time of 1.2641 on 1 procs for 706 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9584760406 -22.9588271695 -22.9588271695 Force two-norm initial, final = 0.110219 1.28472e-11 Force max component initial, final = 0.104851 2.86858e-12 Final line search alpha, max atom move = 0.5 1.43429e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0816 | 1.0816 | 1.0816 | 0.0 | 85.56 Neigh | 0.016254 | 0.016254 | 0.016254 | 0.0 | 1.29 Comm | 0.041312 | 0.041312 | 0.041312 | 0.0 | 3.27 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.06 Other | | 0.124 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 1224003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224003 -22.966912 -22.966912 -40.498809 14.769041 -12.205806 -124.05966 -22.966912 0 1224100 -22.967452 -22.967452 -2.5176221 -1.7528713 -5.2919731 -0.50802184 -22.967452 0 1224200 -22.967454 -22.967454 0.016295911 0.00053721941 0.063293877 -0.014943364 -22.967454 0 1224300 -22.967454 -22.967454 -0.0054132892 0.011186225 -0.013576524 -0.013849569 -22.967454 0 1224400 -22.967454 -22.967454 -0.002009516 0.0042427435 0.0010953271 -0.011366619 -22.967454 0 1224488 -22.967454 -22.967454 -0.00050165912 -0.0012079272 -8.5270141e-05 -0.00021178005 -22.967454 0 Loop time of 0.853866 on 1 procs for 485 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 = -22.9669121282 -22.9674544949 -22.9674544949 Force two-norm initial, final = 0.135342 1.52339e-06 Force max component initial, final = 0.128666 1.25232e-06 Final line search alpha, max atom move = 1 1.25232e-06 Iterations, force evaluations = 485 969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70782 | 0.70782 | 0.70782 | 0.0 | 82.90 Neigh | 0.03005 | 0.03005 | 0.03005 | 0.0 | 3.52 Comm | 0.029587 | 0.029587 | 0.029587 | 0.0 | 3.47 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.06 Other | | 0.08577 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 1224488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224488 -22.976973 -22.976973 -47.133839 16.548035 -14.443967 -143.50559 -22.976973 0 1224500 -22.977569 -22.977569 -4.0313863 14.372794 -17.478877 -8.9880759 -22.977569 0 1224600 -22.977716 -22.977716 0.083545833 0.25549934 0.55254871 -0.55741056 -22.977716 0 1224700 -22.977717 -22.977717 -0.079608615 -0.088903508 -0.023257778 -0.12666456 -22.977717 0 1224800 -22.977717 -22.977717 -0.040677021 -0.055903753 -0.022329877 -0.043797435 -22.977717 0 1224900 -22.977717 -22.977717 -0.025214919 -0.017369169 -0.037928724 -0.020346865 -22.977717 0 1225000 -22.977717 -22.977717 0.0017679781 0.00095326941 0.0043490433 1.6215606e-06 -22.977717 0 1225100 -22.977717 -22.977717 0.0010844877 -0.0050407287 0.0040719983 0.0042221935 -22.977717 0 1225166 -22.977717 -22.977717 -0.0013551166 -0.00011793174 -0.0010751347 -0.0028722835 -22.977717 0 Loop time of 1.16103 on 1 procs for 678 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 = -22.9769732072 -22.9777174217 -22.9777174217 Force two-norm initial, final = 0.156608 3.31307e-06 Force max component initial, final = 0.148788 2.9781e-06 Final line search alpha, max atom move = 1 2.9781e-06 Iterations, force evaluations = 678 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95238 | 0.95238 | 0.95238 | 0.0 | 82.03 Neigh | 0.033898 | 0.033898 | 0.033898 | 0.0 | 2.92 Comm | 0.040332 | 0.040332 | 0.040332 | 0.0 | 3.47 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.07 Other | | 0.1335 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 27 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 : 1225166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225166 -22.988363 -22.988363 -53.117918 17.494567 -16.618123 -160.2302 -22.988363 0 1225200 -22.98924 -22.98924 0.14453535 -3.2130365 6.1124391 -2.4657965 -22.98924 0 1225300 -22.989288 -22.989288 -0.92823056 -1.8989022 0.014022578 -0.89981204 -22.989288 0 1225400 -22.98929 -22.98929 0.23301296 -0.66962759 0.2895442 1.0791223 -22.98929 0 1225500 -22.98929 -22.98929 -0.031956619 0.14782554 0.1433236 -0.38701899 -22.98929 0 1225600 -22.98929 -22.98929 0.035304178 -0.039355219 0.069184004 0.07608375 -22.98929 0 1225700 -22.98929 -22.98929 0.00081941012 0.00089242757 0.00052645765 0.0010393451 -22.98929 0 1225761 -22.98929 -22.98929 -0.0018464555 -0.00013133355 -0.0015109474 -0.0038970855 -22.98929 0 Loop time of 1.02083 on 1 procs for 595 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 = -22.9883629182 -22.9892904124 -22.9892904124 Force two-norm initial, final = 0.174681 4.37542e-06 Force max component initial, final = 0.166069 4.03927e-06 Final line search alpha, max atom move = 1 4.03927e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84598 | 0.84598 | 0.84598 | 0.0 | 82.87 Neigh | 0.030618 | 0.030618 | 0.030618 | 0.0 | 3.00 Comm | 0.036257 | 0.036257 | 0.036257 | 0.0 | 3.55 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.07 Other | | 0.1071 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 1225761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225761 -23.000511 -23.000511 -55.486728 17.609051 -19.12796 -164.94127 -23.000511 0 1225800 -23.001466 -23.001466 -12.738787 -24.432945 -5.8571784 -7.926238 -23.001466 0 1225900 -23.001521 -23.001521 -0.23220945 0.19629644 -0.52571717 -0.36720761 -23.001521 0 1226000 -23.001521 -23.001521 0.11107759 0.054824215 0.14306274 0.13534581 -23.001521 0 1226100 -23.001521 -23.001521 -0.0060551091 -0.00072206067 -0.0076749148 -0.0097683517 -23.001521 0 1226200 -23.001521 -23.001521 0.00024970006 0.00029466457 0.00022578902 0.00022864659 -23.001521 0 1226212 -23.001521 -23.001521 -2.5218833e-06 -0.0002199818 0.00011816307 9.4253083e-05 -23.001521 0 Loop time of 0.783459 on 1 procs for 451 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 = -23.0005114285 -23.00152149 -23.00152149 Force two-norm initial, final = 0.180145 8.99762e-07 Force max component initial, final = 0.170884 2.27787e-07 Final line search alpha, max atom move = 1 2.27787e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63625 | 0.63625 | 0.63625 | 0.0 | 81.21 Neigh | 0.035816 | 0.035816 | 0.035816 | 0.0 | 4.57 Comm | 0.02854 | 0.02854 | 0.02854 | 0.0 | 3.64 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.07 Other | | 0.0822 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 1226212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226212 -23.012338 -23.012338 -52.700771 17.354245 -19.779463 -155.67709 -23.012338 0 1226300 -23.013241 -23.013241 1.341774 -7.3130205 6.8323653 4.5059772 -23.013241 0 1226400 -23.013254 -23.013254 0.11905645 -0.66501379 0.0616528 0.96053033 -23.013254 0 1226500 -23.013254 -23.013254 0.20885308 -0.22279248 0.19676128 0.65259042 -23.013254 0 1226600 -23.013254 -23.013254 0.0013121807 0.00089369552 0.0022391978 0.00080364886 -23.013254 0 1226689 -23.013254 -23.013254 4.3679938e-06 -4.5220163e-05 0.000108746 -5.0421859e-05 -23.013254 0 Loop time of 0.817331 on 1 procs for 477 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 = -23.0123382364 -23.0132538839 -23.0132538839 Force two-norm initial, final = 0.170441 1.35338e-07 Force max component initial, final = 0.161221 1.12586e-07 Final line search alpha, max atom move = 1 1.12586e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66671 | 0.66671 | 0.66671 | 0.0 | 81.57 Neigh | 0.035357 | 0.035357 | 0.035357 | 0.0 | 4.33 Comm | 0.029785 | 0.029785 | 0.029785 | 0.0 | 3.64 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.06 Other | | 0.08485 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 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 : 1226689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226689 -23.022183 -23.022183 -43.776703 15.10104 -18.336605 -128.09454 -23.022183 0 1226700 -23.02268 -23.02268 -2.0618906 -5.1123886 -11.440943 10.36766 -23.02268 0 1226800 -23.022792 -23.022792 -0.73990768 -1.0354765 -1.7891993 0.60495282 -23.022792 0 1226900 -23.022792 -23.022792 -0.37446569 -0.84383527 -0.46982781 0.19026603 -23.022792 0 1227000 -23.022793 -23.022793 -0.036668821 -0.1048371 0.081759116 -0.086928476 -23.022793 0 1227100 -23.022793 -23.022793 0.0028710369 0.025351734 0.0025201018 -0.019258726 -23.022793 0 1227200 -23.022793 -23.022793 7.9962355e-06 -0.00012831193 0.00017438445 -2.2083813e-05 -23.022793 0 1227300 -23.022793 -23.022793 -1.8414806e-06 -5.1160667e-06 8.6880523e-06 -9.0964273e-06 -23.022793 0 1227400 -23.022793 -23.022793 -8.6868699e-10 8.9170292e-09 -1.2132906e-08 6.0981552e-10 -23.022793 0 1227500 -23.022793 -23.022793 5.8666624e-09 -2.0128197e-08 6.3417281e-09 3.1386456e-08 -23.022793 0 1227600 -23.022793 -23.022793 -6.0633691e-10 -6.7582962e-10 8.1737806e-10 -1.9605592e-09 -23.022793 0 1227670 -23.022793 -23.022793 2.6631142e-11 -8.5349755e-10 -1.5621648e-09 2.4955558e-09 -23.022793 0 Loop time of 1.96122 on 1 procs for 981 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 = -23.0221833982 -23.0227926104 -23.0227926104 Force two-norm initial, final = 0.140548 3.57481e-12 Force max component initial, final = 0.132607 2.58364e-12 Final line search alpha, max atom move = 1 2.58364e-12 Iterations, force evaluations = 981 1961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6417 | 1.6417 | 1.6417 | 0.0 | 83.71 Neigh | 0.025276 | 0.025276 | 0.025276 | 0.0 | 1.29 Comm | 0.087221 | 0.087221 | 0.087221 | 0.0 | 4.45 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.01 Modify | 0.0011723 | 0.0011723 | 0.0011723 | 0.0 | 0.06 Other | | 0.2056 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 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 : 1227670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227670 -23.027936 -23.027936 -23.747593 13.54223 -13.511769 -71.27324 -23.027936 0 1227700 -23.028115 -23.028115 -8.5536496 -3.5141645 -8.7264599 -13.420324 -23.028115 0 1227800 -23.028128 -23.028128 -0.00032674464 0.033267112 0.074969758 -0.1092171 -23.028128 0 1227900 -23.028128 -23.028128 -0.014577555 -0.12475502 -0.076885499 0.15790785 -23.028128 0 1228000 -23.028128 -23.028128 -0.024585464 -0.027023101 -0.015128171 -0.031605119 -23.028128 0 1228100 -23.028128 -23.028128 -7.5723313e-05 0.0018455743 -0.0002861671 -0.0017865771 -23.028128 0 1228150 -23.028128 -23.028128 0.00095869654 -0.0021874879 -0.00064024453 0.005703822 -23.028128 0 Loop time of 1.62386 on 1 procs for 480 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 = -23.0279359528 -23.02812837 -23.02812837 Force two-norm initial, final = 0.0796776 6.4704e-06 Force max component initial, final = 0.0737624 5.9033e-06 Final line search alpha, max atom move = 1 5.9033e-06 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3407 | 1.3407 | 1.3407 | 0.0 | 82.56 Neigh | 0.017203 | 0.017203 | 0.017203 | 0.0 | 1.06 Comm | 0.079261 | 0.079261 | 0.079261 | 0.0 | 4.88 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.01202 | 0.01202 | 0.01202 | 0.0 | 0.74 Other | | 0.1745 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 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 : 1228150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228150 -23.027742 -23.027742 1.9949262 8.4251476 -7.1233958 4.6830269 -23.027742 0 1228200 -23.027743 -23.027743 0.010503834 -0.075308926 0.054024774 0.052795654 -23.027743 0 1228300 -23.027743 -23.027743 0.00020183929 0.0004124488 3.5715102e-05 0.00015735395 -23.027743 0 1228400 -23.027743 -23.027743 4.9019303e-05 -2.8376581e-05 8.6910057e-05 8.8524433e-05 -23.027743 0 1228500 -23.027743 -23.027743 1.0276052e-05 3.437119e-05 2.0093665e-05 -2.3636699e-05 -23.027743 0 1228600 -23.027743 -23.027743 -1.5341972e-08 6.4239007e-11 -2.9733018e-08 -1.6357136e-08 -23.027743 0 1228638 -23.027743 -23.027743 -6.6916345e-09 -4.4737633e-09 1.0801462e-09 -1.6681286e-08 -23.027743 0 Loop time of 1.05814 on 1 procs for 488 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 = -23.0277416446 -23.0277426419 -23.0277426419 Force two-norm initial, final = 0.0124877 6.57249e-11 Force max component initial, final = 0.00871805 1.72612e-11 Final line search alpha, max atom move = 1 1.72612e-11 Iterations, force evaluations = 488 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85721 | 0.85721 | 0.85721 | 0.0 | 81.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060658 | 0.060658 | 0.060658 | 0.0 | 5.73 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.05 Other | | 0.1396 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228638 -23.021248 -23.021248 31.20039 3.4048218 0.88864945 89.307698 -23.021248 0 1228700 -23.021512 -23.021512 0.29524607 0.50753827 0.51150114 -0.1333012 -23.021512 0 1228800 -23.021516 -23.021516 0.051526016 0.064815215 0.080976732 0.0087861019 -23.021516 0 1228900 -23.021516 -23.021516 -0.00011719318 3.4061516e-05 -0.00015093925 -0.00023470181 -23.021516 0 1229000 -23.021516 -23.021516 -9.14151e-06 -0.00010273076 7.8610245e-05 -3.3040122e-06 -23.021516 0 1229005 -23.021516 -23.021516 -1.0727456e-07 3.4076011e-06 4.1896385e-06 -7.9190633e-06 -23.021516 0 Loop time of 0.686043 on 1 procs for 367 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.021247588 -23.0215155465 -23.0215155465 Force two-norm initial, final = 0.0966932 3.79278e-08 Force max component initial, final = 0.0924136 8.1941e-09 Final line search alpha, max atom move = 0.5 4.09705e-09 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56129 | 0.56129 | 0.56129 | 0.0 | 81.82 Neigh | 0.030262 | 0.030262 | 0.030262 | 0.0 | 4.41 Comm | 0.025276 | 0.025276 | 0.025276 | 0.0 | 3.68 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.07 Other | | 0.06865 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 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 : 1229005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229005 -23.010001 -23.010001 54.040315 -4.7961631 7.597456 159.31965 -23.010001 0 1229100 -23.010818 -23.010818 1.4276799 4.258036 -1.0288283 1.053832 -23.010818 0 1229200 -23.010821 -23.010821 0.23888592 0.86776404 0.17453272 -0.32563899 -23.010821 0 1229300 -23.010821 -23.010821 -0.01122 0.028139121 -0.046093924 -0.015705196 -23.010821 0 1229400 -23.010821 -23.010821 -0.0027055541 -0.0067158671 -0.008440469 0.0070396737 -23.010821 0 1229500 -23.010821 -23.010821 -0.011373687 -0.01590796 -0.022404563 0.0041914605 -23.010821 0 1229582 -23.010821 -23.010821 0.00078223298 0.0003512446 -0.00017891248 0.0021743668 -23.010821 0 Loop time of 0.993278 on 1 procs for 577 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 = -23.0100012497 -23.010821278 -23.010821278 Force two-norm initial, final = 0.17268 2.3368e-06 Force max component initial, final = 0.164891 2.25024e-06 Final line search alpha, max atom move = 1 2.25024e-06 Iterations, force evaluations = 577 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81936 | 0.81936 | 0.81936 | 0.0 | 82.49 Neigh | 0.032949 | 0.032949 | 0.032949 | 0.0 | 3.32 Comm | 0.036094 | 0.036094 | 0.036094 | 0.0 | 3.63 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.07 Other | | 0.1041 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 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 : 1229582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229582 -22.996417 -22.996417 68.665453 -10.060776 11.905304 204.15183 -22.996417 0 1229600 -22.997538 -22.997538 1.3428098 -3.9343519 5.2201275 2.7426537 -22.997538 0 1229700 -22.997696 -22.997696 0.54342404 1.8529291 0.29449895 -0.51715595 -22.997696 0 1229800 -22.997697 -22.997697 0.061223812 0.026790314 0.063466265 0.093414857 -22.997697 0 1229900 -22.997697 -22.997697 0.0061169947 -0.014338441 0.0048353892 0.027854036 -22.997697 0 1230000 -22.997697 -22.997697 0.0094445951 0.01104194 0.0091318633 0.0081599816 -22.997697 0 1230100 -22.997697 -22.997697 0.00046481668 0.00059710154 0.00060771967 0.00018962882 -22.997697 0 1230200 -22.997697 -22.997697 -1.9332658e-07 1.4202922e-06 2.5562063e-06 -4.5564783e-06 -22.997697 0 1230211 -22.997697 -22.997697 -2.4474775e-06 -8.977826e-07 5.3548663e-07 -6.9801367e-06 -22.997697 0 Loop time of 1.17698 on 1 procs for 629 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 = -22.9964165239 -22.9976965853 -22.9976965853 Force two-norm initial, final = 0.221351 7.82862e-09 Force max component initial, final = 0.21136 7.22606e-09 Final line search alpha, max atom move = 1 7.22606e-09 Iterations, force evaluations = 629 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94702 | 0.94702 | 0.94702 | 0.0 | 80.46 Neigh | 0.034443 | 0.034443 | 0.034443 | 0.0 | 2.93 Comm | 0.066176 | 0.066176 | 0.066176 | 0.0 | 5.62 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.06 Other | | 0.1285 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 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 : 1230211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230211 -22.982476 -22.982476 73.480791 -13.682851 13.667021 220.4582 -22.982476 0 1230300 -22.983914 -22.983914 4.5300308 5.4182637 4.5871568 3.5846719 -22.983914 0 1230400 -22.983926 -22.983926 -0.35451623 -0.54489963 0.63307516 -1.1517242 -22.983926 0 1230500 -22.983926 -22.983926 -0.13565248 -0.15409519 -0.28635095 0.033488694 -22.983926 0 1230600 -22.983926 -22.983926 0.024460162 0.016643131 0.034266055 0.022471302 -22.983926 0 1230700 -22.983926 -22.983926 0.004055233 0.022741656 0.012167868 -0.022743825 -22.983926 0 1230800 -22.983926 -22.983926 -0.00058222965 -0.00080204803 -0.0013876903 0.0004430494 -22.983926 0 1230900 -22.983926 -22.983926 2.6711998e-05 1.0223324e-05 -9.5553403e-06 7.9468011e-05 -22.983926 0 1230917 -22.983926 -22.983926 -7.1715729e-08 3.6371982e-06 -7.9046259e-07 -3.0618828e-06 -22.983926 0 Loop time of 1.2074 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 = linesearch alpha is zero Energy initial, next-to-last, final = -22.9824762512 -22.9839259604 -22.9839259604 Force two-norm initial, final = 0.239092 7.61273e-08 Force max component initial, final = 0.228337 1.17535e-08 Final line search alpha, max atom move = 0.5 5.87674e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9969 | 0.9969 | 0.9969 | 0.0 | 82.57 Neigh | 0.037031 | 0.037031 | 0.037031 | 0.0 | 3.07 Comm | 0.044097 | 0.044097 | 0.044097 | 0.0 | 3.65 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.07 Other | | 0.1284 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59694 ave 59694 max 59694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59694 Ave neighs/atom = 514.603 Neighbor list builds = 33 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 : 1230917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230917 -22.969372 -22.969372 70.88078 -16.644409 13.716954 215.5698 -22.969372 0 1231000 -22.970723 -22.970723 -1.2133745 0.35325202 -0.2047558 -3.7886199 -22.970723 0 1231100 -22.970736 -22.970736 -0.19520471 0.05497937 -0.32017872 -0.32041477 -22.970736 0 1231200 -22.970737 -22.970737 0.02907572 0.02378165 0.039165601 0.024279911 -22.970737 0 1231300 -22.970737 -22.970737 0.0045538822 0.0032572664 -0.011464906 0.021869286 -22.970737 0 1231347 -22.970737 -22.970737 3.7534993e-05 5.4954649e-05 1.1145587e-06 5.6535771e-05 -22.970737 0 Loop time of 0.741891 on 1 procs for 430 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9693716121 -22.9707365085 -22.9707365085 Force two-norm initial, final = 0.2339 1.42084e-07 Force max component initial, final = 0.223376 5.85803e-08 Final line search alpha, max atom move = 0.5 2.92902e-08 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59659 | 0.59659 | 0.59659 | 0.0 | 80.41 Neigh | 0.03932 | 0.03932 | 0.03932 | 0.0 | 5.30 Comm | 0.02757 | 0.02757 | 0.02757 | 0.0 | 3.72 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.06 Other | | 0.07783 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59694 ave 59694 max 59694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59694 Ave neighs/atom = 514.603 Neighbor list builds = 33 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 : 1231347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231347 -22.957726 -22.957726 65.403532 -16.165471 13.808032 198.56803 -22.957726 0 1231400 -22.958838 -22.958838 -1.7980695 -1.9004182 -2.050392 -1.4433982 -22.958838 0 1231500 -22.958869 -22.958869 -0.10132294 -0.21591334 -0.5037375 0.415682 -22.958869 0 1231600 -22.95887 -22.95887 -0.073906502 0.17017748 -0.08391081 -0.30798618 -22.95887 0 1231700 -22.95887 -22.95887 -0.0040860099 -0.042977187 0.022029826 0.008689331 -22.95887 0 1231800 -22.95887 -22.95887 -0.00092182377 -0.0067337708 -0.0065545717 0.010522871 -22.95887 0 1231845 -22.95887 -22.95887 -0.0061943671 -0.0059729662 -0.0061119016 -0.0064982334 -22.95887 0 Loop time of 0.854178 on 1 procs for 498 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 = -22.9577256507 -22.9588698127 -22.9588698127 Force two-norm initial, final = 0.215396 1.31603e-05 Force max component initial, final = 0.205852 6.73645e-06 Final line search alpha, max atom move = 1 6.73645e-06 Iterations, force evaluations = 498 995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70515 | 0.70515 | 0.70515 | 0.0 | 82.55 Neigh | 0.027287 | 0.027287 | 0.027287 | 0.0 | 3.19 Comm | 0.030818 | 0.030818 | 0.030818 | 0.0 | 3.61 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.07 Other | | 0.09021 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59686 ave 59686 max 59686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59686 Ave neighs/atom = 514.534 Neighbor list builds = 23 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231845 -22.947799 -22.947799 55.380312 -15.816553 10.942507 171.01498 -22.947799 0 1231900 -22.948634 -22.948634 -2.6140262 -3.1635334 -6.8982508 2.2197055 -22.948634 0 1232000 -22.948659 -22.948659 -0.090122989 -0.16531915 -0.11075683 0.0057070145 -22.948659 0 1232100 -22.948659 -22.948659 -0.10046053 -0.32469675 -0.019116676 0.042431822 -22.948659 0 1232200 -22.948659 -22.948659 0.0037333112 0.0036260955 0.0081479616 -0.00057412358 -22.948659 0 1232239 -22.948659 -22.948659 0.0052698455 -0.0042086628 0.012492665 0.0075255345 -22.948659 0 Loop time of 0.67421 on 1 procs for 394 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 = -22.9477987496 -22.9486588742 -22.9486588742 Force two-norm initial, final = 0.185641 1.61112e-05 Force max component initial, final = 0.177366 1.2961e-05 Final line search alpha, max atom move = 1 1.2961e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5423 | 0.5423 | 0.5423 | 0.0 | 80.44 Neigh | 0.038754 | 0.038754 | 0.038754 | 0.0 | 5.75 Comm | 0.024714 | 0.024714 | 0.024714 | 0.0 | 3.67 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.06 Other | | 0.06792 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 1232239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232239 -22.939642 -22.939642 46.126291 -13.937751 9.0916043 143.22502 -22.939642 0 1232300 -22.940228 -22.940228 4.662613 11.171826 -6.4749399 9.2909532 -22.940228 0 1232400 -22.940241 -22.940241 0.10524881 0.068071949 -0.020737939 0.26841241 -22.940241 0 1232500 -22.940242 -22.940242 0.055674787 0.034853638 0.061201328 0.070969395 -22.940242 0 1232600 -22.940242 -22.940242 -0.0022259125 -0.0054308267 -0.05899612 0.057749209 -22.940242 0 1232700 -22.940242 -22.940242 0.012293569 0.013591596 -0.0023555307 0.025644641 -22.940242 0 1232800 -22.940242 -22.940242 0.0004204708 0.00062846096 0.00038014431 0.00025280712 -22.940242 0 1232900 -22.940242 -22.940242 1.7388781e-05 9.2757375e-05 5.3404148e-05 -9.3995179e-05 -22.940242 0 1232958 -22.940242 -22.940242 8.5077818e-08 1.1451775e-07 4.5365819e-08 9.5349889e-08 -22.940242 0 Loop time of 1.22741 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9396424353 -22.9402417562 -22.9402417562 Force two-norm initial, final = 0.155382 1.41354e-08 Force max component initial, final = 0.1486 2.7829e-09 Final line search alpha, max atom move = 0.5 1.39145e-09 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0254 | 1.0254 | 1.0254 | 0.0 | 83.54 Neigh | 0.02527 | 0.02527 | 0.02527 | 0.0 | 2.06 Comm | 0.044436 | 0.044436 | 0.044436 | 0.0 | 3.62 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.07 Other | | 0.1313 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 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 : 1232958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232958 -22.933265 -22.933265 35.742727 -11.358016 6.8138813 111.77232 -22.933265 0 1233000 -22.933624 -22.933624 -2.0109132 -5.8525615 -2.0478819 1.8677039 -22.933624 0 1233100 -22.933638 -22.933638 0.23576647 0.067875716 0.29786242 0.34156129 -22.933638 0 1233200 -22.933638 -22.933638 0.027409394 0.17851935 0.095749206 -0.19204037 -22.933638 0 1233300 -22.933638 -22.933638 0.0095681796 -0.0307359 0.057074832 0.0023656066 -22.933638 0 1233400 -22.933638 -22.933638 -0.00062960284 -0.00059812665 -0.00041134816 -0.00087933373 -22.933638 0 1233500 -22.933638 -22.933638 -3.0514911e-06 -2.088953e-06 -7.630888e-07 -6.3024315e-06 -22.933638 0 1233600 -22.933638 -22.933638 -2.6686932e-07 -2.9245624e-07 -4.8377613e-08 -4.597741e-07 -22.933638 0 1233700 -22.933638 -22.933638 -2.8140445e-09 -2.754519e-08 -3.3501065e-09 2.2453164e-08 -22.933638 0 1233800 -22.933638 -22.933638 -4.2736623e-09 -1.4032271e-08 -2.1920975e-08 2.3132259e-08 -22.933638 0 1233900 -22.933638 -22.933638 2.6968746e-09 -4.7077954e-10 2.5593606e-09 6.0020426e-09 -22.933638 0 1233973 -22.933638 -22.933638 -8.5843021e-11 -3.1527968e-09 8.0686591e-09 -5.1733913e-09 -22.933638 0 Loop time of 1.72225 on 1 procs for 1015 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 = -22.9332653461 -22.9336377053 -22.9336377053 Force two-norm initial, final = 0.121305 1.27218e-11 Force max component initial, final = 0.116005 8.37617e-12 Final line search alpha, max atom move = 1 8.37617e-12 Iterations, force evaluations = 1015 2027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4522 | 1.4522 | 1.4522 | 0.0 | 84.32 Neigh | 0.027049 | 0.027049 | 0.027049 | 0.0 | 1.57 Comm | 0.060575 | 0.060575 | 0.060575 | 0.0 | 3.52 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.02 Modify | 0.0011632 | 0.0011632 | 0.0011632 | 0.0 | 0.07 Other | | 0.181 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59608 ave 59608 max 59608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59608 Ave neighs/atom = 513.862 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 : 1233973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233973 -22.928634 -22.928634 25.485172 -9.3461287 4.8873044 80.914339 -22.928634 0 1234000 -22.928814 -22.928814 2.8121653 2.4951605 4.1877463 1.753589 -22.928814 0 1234100 -22.928832 -22.928832 0.10349875 -0.0044527557 -0.07434228 0.3892913 -22.928832 0 1234200 -22.928832 -22.928832 0.050512905 0.02788892 0.076131088 0.047518706 -22.928832 0 1234300 -22.928832 -22.928832 0.0009543751 9.1046595e-06 0.0029545941 -0.00010057349 -22.928832 0 1234400 -22.928832 -22.928832 9.0853016e-05 0.00067488078 -0.0001467559 -0.00025556583 -22.928832 0 1234488 -22.928832 -22.928832 1.1622734e-05 -0.00030532703 -0.00015397629 0.00049417152 -22.928832 0 Loop time of 0.88608 on 1 procs for 515 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 = -22.9286339814 -22.9288322464 -22.9288322464 Force two-norm initial, final = 0.0879294 6.3298e-07 Force max component initial, final = 0.0840002 5.13016e-07 Final line search alpha, max atom move = 1 5.13016e-07 Iterations, force evaluations = 515 1029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74318 | 0.74318 | 0.74318 | 0.0 | 83.87 Neigh | 0.014881 | 0.014881 | 0.014881 | 0.0 | 1.68 Comm | 0.030915 | 0.030915 | 0.030915 | 0.0 | 3.49 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.06 Other | | 0.09641 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59504 ave 59504 max 59504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59504 Ave neighs/atom = 512.966 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 : 1234488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234488 -22.925717 -22.925717 16.558981 -5.5830731 3.4850751 51.774941 -22.925717 0 1234500 -22.925782 -22.925782 -0.7216835 -2.9295445 0.69651308 0.067980976 -22.925782 0 1234600 -22.925796 -22.925796 1.7777084 0.99535829 2.4942203 1.8435467 -22.925796 0 1234700 -22.925798 -22.925798 0.16485848 -0.65496665 0.62879066 0.52075143 -22.925798 0 1234800 -22.925798 -22.925798 -0.035438969 -0.23045791 0.0091488824 0.11499212 -22.925798 0 1234900 -22.925798 -22.925798 -0.0021380614 -0.018790166 0.01245672 -8.0737965e-05 -22.925798 0 1235000 -22.925798 -22.925798 -0.00022371703 -0.00045939417 -0.00019354043 -1.8216481e-05 -22.925798 0 1235062 -22.925798 -22.925798 0.00013247945 0.00021544748 4.5297487e-05 0.00013669339 -22.925798 0 Loop time of 0.968852 on 1 procs for 574 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 = -22.9257173539 -22.9257979622 -22.9257979622 Force two-norm initial, final = 0.0561722 2.69541e-07 Force max component initial, final = 0.0537597 2.23737e-07 Final line search alpha, max atom move = 1 2.23737e-07 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81689 | 0.81689 | 0.81689 | 0.0 | 84.32 Neigh | 0.0098758 | 0.0098758 | 0.0098758 | 0.0 | 1.02 Comm | 0.034911 | 0.034911 | 0.034911 | 0.0 | 3.60 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.07 Other | | 0.1063 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59504 ave 59504 max 59504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59504 Ave neighs/atom = 512.966 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235062 -22.924493 -22.924493 7.1950556 -1.5803309 1.3641799 21.801318 -22.924493 0 1235100 -22.924507 -22.924507 0.048278281 0.4826059 0.34508431 -0.68285537 -22.924507 0 1235200 -22.924508 -22.924508 0.0058628171 0.030523369 0.038858238 -0.051793155 -22.924508 0 1235300 -22.924508 -22.924508 0.017654079 -0.010852053 0.058098168 0.005716123 -22.924508 0 1235364 -22.924508 -22.924508 0.010768688 0.00612014 0.016448808 0.0097371168 -22.924508 0 Loop time of 0.586399 on 1 procs for 302 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 = -22.9244930864 -22.9245077686 -22.9245077686 Force two-norm initial, final = 0.0235858 2.21365e-05 Force max component initial, final = 0.0226399 1.70824e-05 Final line search alpha, max atom move = 1 1.70824e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48521 | 0.48521 | 0.48521 | 0.0 | 82.74 Neigh | 0.0055649 | 0.0055649 | 0.0055649 | 0.0 | 0.95 Comm | 0.030983 | 0.030983 | 0.030983 | 0.0 | 5.28 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.06 Other | | 0.06423 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59464 ave 59464 max 59464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59464 Ave neighs/atom = 512.621 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 : 1235364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235364 -22.924949 -22.924949 -2.430575 0.555093 -0.18945608 -7.657362 -22.924949 0 1235400 -22.92495 -22.92495 -0.1597399 -0.10193819 -0.67473732 0.29745581 -22.92495 0 1235500 -22.92495 -22.92495 -0.1458695 -0.20174324 -0.19128827 -0.044576999 -22.92495 0 1235600 -22.92495 -22.92495 -0.0063438669 -0.0090964436 0.0086028968 -0.018538054 -22.92495 0 1235700 -22.92495 -22.92495 -0.0015352109 -0.0032675204 -0.003523932 0.0021858199 -22.92495 0 1235727 -22.92495 -22.92495 -2.676001e-06 -0.00017167424 -0.00015487318 0.00031851942 -22.92495 0 Loop time of 0.590751 on 1 procs for 363 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9249487346 -22.924950394 -22.924950394 Force two-norm initial, final = 0.00823367 1.92161e-06 Force max component initial, final = 0.00795234 3.3079e-07 Final line search alpha, max atom move = 0.5 1.65395e-07 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50102 | 0.50102 | 0.50102 | 0.0 | 84.81 Neigh | 0.0018408 | 0.0018408 | 0.0018408 | 0.0 | 0.31 Comm | 0.021424 | 0.021424 | 0.021424 | 0.0 | 3.63 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.07 Other | | 0.06592 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59496 ave 59496 max 59496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59496 Ave neighs/atom = 512.897 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235727 -22.927093 -22.927093 -10.777722 4.569055 -2.1158664 -34.786353 -22.927093 0 1235800 -22.927132 -22.927132 0.091181581 0.1694856 0.30422517 -0.20016603 -22.927132 0 1235900 -22.927132 -22.927132 0.020651336 0.02355433 0.13349853 -0.09509885 -22.927132 0 1236000 -22.927132 -22.927132 -0.0053145163 0.0092125091 0.011285224 -0.036441282 -22.927132 0 1236100 -22.927132 -22.927132 6.6180508e-05 -0.0062618148 0.0057175732 0.00074278311 -22.927132 0 1236200 -22.927132 -22.927132 0.001361449 0.0032151484 -0.00057467739 0.001443876 -22.927132 0 1236300 -22.927132 -22.927132 -0.0006726084 -0.00034735288 -0.0010093651 -0.00066110716 -22.927132 0 1236400 -22.927132 -22.927132 4.3454841e-05 -7.9207692e-05 0.00017404328 3.5528934e-05 -22.927132 0 1236500 -22.927132 -22.927132 1.2974979e-06 -1.4024286e-06 4.3723301e-06 9.2259211e-07 -22.927132 0 1236600 -22.927132 -22.927132 5.3035352e-10 2.4937762e-09 -6.8468725e-10 -2.1802844e-10 -22.927132 0 1236677 -22.927132 -22.927132 4.6171307e-10 8.2634407e-10 6.1632378e-10 -5.7528632e-11 -22.927132 0 Loop time of 2.14182 on 1 procs for 950 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 = -22.9270928573 -22.927132116 -22.927132116 Force two-norm initial, final = 0.0378634 1.21472e-12 Force max component initial, final = 0.0361257 8.58078e-13 Final line search alpha, max atom move = 1 8.58078e-13 Iterations, force evaluations = 950 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8193 | 1.8193 | 1.8193 | 0.0 | 84.94 Neigh | 0.0093405 | 0.0093405 | 0.0093405 | 0.0 | 0.44 Comm | 0.05462 | 0.05462 | 0.05462 | 0.0 | 2.55 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.0011256 | 0.0011256 | 0.0011256 | 0.0 | 0.05 Other | | 0.2573 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59552 ave 59552 max 59552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59552 Ave neighs/atom = 513.379 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 : 1236677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236677 -22.930932 -22.930932 -19.610366 7.04688 -3.7656797 -62.112298 -22.930932 0 1236700 -22.931045 -22.931045 -0.71005185 1.7339354 -13.864868 10.000777 -22.931045 0 1236800 -22.931059 -22.931059 0.10632045 0.23296847 -0.087546029 0.17353891 -22.931059 0 1236900 -22.931059 -22.931059 0.063154639 0.012976054 0.12423144 0.052256421 -22.931059 0 1237000 -22.931059 -22.931059 0.03539607 0.023146495 -0.022539295 0.10558101 -22.931059 0 1237100 -22.931059 -22.931059 0.014557781 -0.049419678 0.090482495 0.0026105267 -22.931059 0 1237200 -22.931059 -22.931059 1.8100068e-05 5.5663748e-05 4.6818117e-05 -4.8181661e-05 -22.931059 0 1237300 -22.931059 -22.931059 1.1063108e-08 -4.8627769e-07 5.8284457e-07 -6.3377564e-08 -22.931059 0 1237400 -22.931059 -22.931059 -1.8702416e-09 3.3917147e-09 2.6788637e-09 -1.1681303e-08 -22.931059 0 1237451 -22.931059 -22.931059 1.9153396e-09 6.4460564e-10 3.2825166e-09 1.8188965e-09 -22.931059 0 Loop time of 1.41089 on 1 procs for 774 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 = -22.9309324071 -22.9310593584 -22.9310593584 Force two-norm initial, final = 0.0674555 1.55898e-11 Force max component initial, final = 0.0644982 3.40812e-12 Final line search alpha, max atom move = 1 3.40812e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.207 | 1.207 | 1.207 | 0.0 | 85.55 Neigh | 0.0089369 | 0.0089369 | 0.0089369 | 0.0 | 0.63 Comm | 0.044812 | 0.044812 | 0.044812 | 0.0 | 3.18 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.02 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.06 Other | | 0.149 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59640 ave 59640 max 59640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59640 Ave neighs/atom = 514.138 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 : 1237451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237451 -22.9365 -22.9365 -28.077079 9.3383049 -5.1808741 -88.388669 -22.9365 0 1237500 -22.936752 -22.936752 1.325345 1.8696749 -0.26440643 2.3707664 -22.936752 0 1237600 -22.936762 -22.936762 0.24928749 -0.018336279 0.40771667 0.35848209 -22.936762 0 1237700 -22.936762 -22.936762 0.16394883 0.14444822 0.13745996 0.20993832 -22.936762 0 1237800 -22.936762 -22.936762 0.024438476 0.039576438 0.014120692 0.019618298 -22.936762 0 1237900 -22.936762 -22.936762 -0.0026766186 -0.0092107521 -0.0085824117 0.009763308 -22.936762 0 1238000 -22.936762 -22.936762 -0.0041611607 -0.0027895393 -0.0028131651 -0.0068807778 -22.936762 0 1238022 -22.936762 -22.936762 0.00074959792 0.0018939927 0.00088005121 -0.00052525012 -22.936762 0 Loop time of 1.11267 on 1 procs for 571 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 = -22.9364997781 -22.936762284 -22.936762284 Force two-norm initial, final = 0.0959212 3.48202e-06 Force max component initial, final = 0.0917695 1.96595e-06 Final line search alpha, max atom move = 1 1.96595e-06 Iterations, force evaluations = 571 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9582 | 0.9582 | 0.9582 | 0.0 | 86.12 Neigh | 0.019556 | 0.019556 | 0.019556 | 0.0 | 1.76 Comm | 0.034079 | 0.034079 | 0.034079 | 0.0 | 3.06 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.06 Other | | 0.1 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 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 : 1238022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238022 -22.943835 -22.943835 -37.224049 10.459973 -7.6738717 -114.45825 -22.943835 0 1238100 -22.94428 -22.94428 -2.896972 -9.0302772 -2.1422777 2.481639 -22.94428 0 1238200 -22.944281 -22.944281 0.39395033 0.28834707 0.47861492 0.414889 -22.944281 0 1238300 -22.944281 -22.944281 0.0045779346 0.033474774 -0.078251549 0.058510578 -22.944281 0 1238400 -22.944281 -22.944281 0.0057623369 0.013095626 -0.011184043 0.015375428 -22.944281 0 1238500 -22.944281 -22.944281 1.8844221e-05 -5.4441768e-05 0.00010114653 9.8278982e-06 -22.944281 0 1238600 -22.944281 -22.944281 -2.3342681e-07 -8.6955806e-07 5.0233161e-07 -3.3305399e-07 -22.944281 0 1238700 -22.944281 -22.944281 1.0254537e-08 8.0515331e-09 8.4236438e-09 1.4288434e-08 -22.944281 0 1238800 -22.944281 -22.944281 -2.9922282e-09 -5.199275e-09 7.230396e-11 -3.8497136e-09 -22.944281 0 1238842 -22.944281 -22.944281 -4.3254994e-11 -2.1564616e-11 -1.2038447e-10 1.21841e-11 -22.944281 0 Loop time of 2.14052 on 1 procs for 820 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 = -22.943835075 -22.9442808363 -22.9442808363 Force two-norm initial, final = 0.124082 3.11198e-13 Force max component initial, final = 0.11881 1.24928e-13 Final line search alpha, max atom move = 1 1.24928e-13 Iterations, force evaluations = 820 1639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7432 | 1.7432 | 1.7432 | 0.0 | 81.44 Neigh | 0.038853 | 0.038853 | 0.038853 | 0.0 | 1.82 Comm | 0.062375 | 0.062375 | 0.062375 | 0.0 | 2.91 Output | 0.0080223 | 0.0080223 | 0.0080223 | 0.0 | 0.37 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.05 Other | | 0.287 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 1238842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238842 -22.952946 -22.952946 -45.094512 12.022713 -8.8921816 -138.41407 -22.952946 0 1238900 -22.953588 -22.953588 -8.6840546 -4.5811081 -9.3575436 -12.113512 -22.953588 0 1239000 -22.953612 -22.953612 -0.021136823 -0.014407083 -0.47641642 0.42741303 -22.953612 0 1239100 -22.953612 -22.953612 0.023416226 0.025135113 0.019799296 0.02531427 -22.953612 0 1239197 -22.953612 -22.953612 3.4603355e-07 3.7754865e-06 -3.8256824e-06 1.0882965e-06 -22.953612 0 Loop time of 0.616874 on 1 procs for 355 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9529457549 -22.9536122214 -22.9536122214 Force two-norm initial, final = 0.149998 1.96394e-07 Force max component initial, final = 0.143633 4.56113e-08 Final line search alpha, max atom move = 0.5 2.28057e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49997 | 0.49997 | 0.49997 | 0.0 | 81.05 Neigh | 0.034011 | 0.034011 | 0.034011 | 0.0 | 5.51 Comm | 0.021913 | 0.021913 | 0.021913 | 0.0 | 3.55 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.06 Other | | 0.06054 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 1239197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239197 -22.963783 -22.963783 -51.570772 13.468151 -9.8744066 -158.30606 -22.963783 0 1239200 -22.963913 -22.963913 12.602654 -104.7585 -27.241167 169.80763 -22.963913 0 1239300 -22.964675 -22.964675 1.4444234 0.9992678 5.2303903 -1.8963878 -22.964675 0 1239400 -22.96468 -22.96468 0.38421627 0.25256074 1.2477086 -0.34762051 -22.96468 0 1239500 -22.964681 -22.964681 0.1638579 -0.028401636 -0.34333049 0.86330584 -22.964681 0 1239600 -22.964681 -22.964681 0.021268566 0.1049137 -0.29685831 0.25575031 -22.964681 0 1239700 -22.964681 -22.964681 0.004955499 0.13576467 -0.051029729 -0.069868449 -22.964681 0 1239800 -22.964681 -22.964681 0.00053863353 0.0058319132 -0.00088681025 -0.0033292024 -22.964681 0 1239900 -22.964681 -22.964681 0.00010167012 -0.00038990778 0.00018080047 0.00051411767 -22.964681 0 1239903 -22.964681 -22.964681 1.7129145e-07 9.4410121e-06 -1.9468926e-05 1.0541788e-05 -22.964681 0 Loop time of 1.62494 on 1 procs for 706 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9637827908 -22.964681208 -22.964681208 Force two-norm initial, final = 0.171654 1.69449e-07 Force max component initial, final = 0.164217 4.32631e-08 Final line search alpha, max atom move = 0.5 2.16315e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3359 | 1.3359 | 1.3359 | 0.0 | 82.22 Neigh | 0.060404 | 0.060404 | 0.060404 | 0.0 | 3.72 Comm | 0.042215 | 0.042215 | 0.042215 | 0.0 | 2.60 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.05 Other | | 0.1854 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 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 : 1239903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239903 -22.976131 -22.976131 -58.508535 12.793393 -11.518418 -176.80058 -22.976131 0 1240000 -22.977251 -22.977251 1.1938542 1.7960093 1.3716285 0.41392466 -22.977251 0 1240100 -22.977258 -22.977258 -0.012522521 -0.015307212 0.021595677 -0.043856028 -22.977258 0 1240200 -22.977258 -22.977258 0.1410945 0.15385625 0.15049866 0.11892859 -22.977258 0 1240300 -22.977258 -22.977258 0.00088367906 0.013243058 0.00044831821 -0.011040339 -22.977258 0 1240400 -22.977258 -22.977258 1.6989185e-05 -6.0825015e-05 0.00011726838 -5.4758072e-06 -22.977258 0 1240500 -22.977258 -22.977258 -2.2826224e-06 -2.8888831e-06 -3.6458376e-06 -3.131464e-07 -22.977258 0 1240600 -22.977258 -22.977258 -1.3493438e-06 -8.7888493e-07 -2.1417335e-07 -2.954973e-06 -22.977258 0 1240614 -22.977258 -22.977258 1.4623617e-10 8.6210351e-08 -7.6479359e-08 -9.2922831e-09 -22.977258 0 Loop time of 1.44975 on 1 procs for 711 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9761309762 -22.9772582081 -22.9772582081 Force two-norm initial, final = 0.191489 6.89905e-10 Force max component initial, final = 0.183327 1.56196e-10 Final line search alpha, max atom move = 0.5 7.8098e-11 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2161 | 1.2161 | 1.2161 | 0.0 | 83.88 Neigh | 0.037565 | 0.037565 | 0.037565 | 0.0 | 2.59 Comm | 0.039117 | 0.039117 | 0.039117 | 0.0 | 2.70 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.05 Other | | 0.1561 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 1240614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240614 -22.989572 -22.989572 -60.288915 12.649936 -10.701001 -182.81568 -22.989572 0 1240700 -22.990811 -22.990811 -3.4641078 -4.4421792 -5.0965898 -0.85355447 -22.990811 0 1240800 -22.990833 -22.990833 -0.43617834 -0.19832477 -1.2572017 0.14699147 -22.990833 0 1240900 -22.990833 -22.990833 0.078452575 0.036106724 0.087922747 0.11132825 -22.990833 0 1241000 -22.990833 -22.990833 -0.015119313 0.044855842 0.014635301 -0.10484908 -22.990833 0 1241100 -22.990833 -22.990833 -0.00011912402 0.00075611378 0.00074849229 -0.0018619781 -22.990833 0 1241196 -22.990833 -22.990833 -1.7597319e-06 -8.766355e-06 4.9664584e-06 -1.4792991e-06 -22.990833 0 Loop time of 1.05776 on 1 procs for 582 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 = -22.9895718744 -22.9908329922 -22.9908329922 Force two-norm initial, final = 0.19822 1.08076e-08 Force max component initial, final = 0.189479 9.08065e-09 Final line search alpha, max atom move = 1 9.08065e-09 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86074 | 0.86074 | 0.86074 | 0.0 | 81.37 Neigh | 0.05732 | 0.05732 | 0.05732 | 0.0 | 5.42 Comm | 0.034902 | 0.034902 | 0.034902 | 0.0 | 3.30 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.06 Other | | 0.1041 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 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 : 1241196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241196 -23.003221 -23.003221 -59.716103 10.308298 -9.7500627 -179.70654 -23.003221 0 1241200 -23.003951 -23.003951 42.938433 68.699558 136.31697 -76.201229 -23.003951 0 1241300 -23.004446 -23.004446 1.5208203 -2.0869038 3.0619783 3.5873865 -23.004446 0 1241400 -23.004455 -23.004455 -0.42473053 -0.3910564 -0.66762794 -0.21550725 -23.004455 0 1241500 -23.004455 -23.004455 0.058953778 0.022989582 0.033159799 0.12071195 -23.004455 0 1241600 -23.004455 -23.004455 0.0037517083 0.011525291 0.001684317 -0.0019544833 -23.004455 0 1241700 -23.004455 -23.004455 0.014731407 0.016399844 0.021010265 0.0067841137 -23.004455 0 1241800 -23.004455 -23.004455 0.00091000106 -0.001140379 -0.0011809801 0.0050513622 -23.004455 0 1241825 -23.004455 -23.004455 -0.0033730101 -0.010685918 -0.0057483168 0.0063152047 -23.004455 0 Loop time of 1.15893 on 1 procs for 629 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 = -23.0032212695 -23.0044552145 -23.0044552145 Force two-norm initial, final = 0.194776 1.48595e-05 Force max component initial, final = 0.186171 1.1064e-05 Final line search alpha, max atom move = 1 1.1064e-05 Iterations, force evaluations = 629 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84999 | 0.84999 | 0.84999 | 0.0 | 73.34 Neigh | 0.11254 | 0.11254 | 0.11254 | 0.0 | 9.71 Comm | 0.051446 | 0.051446 | 0.051446 | 0.0 | 4.44 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.06 Other | | 0.1441 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 1241825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241825 -23.015619 -23.015619 -54.220997 5.2395337 -8.5663967 -159.33613 -23.015619 0 1241900 -23.016559 -23.016559 14.019147 14.909728 10.813205 16.334507 -23.016559 0 1242000 -23.016592 -23.016592 -0.45733456 -0.50291439 -0.46065898 -0.4084303 -23.016592 0 1242100 -23.016592 -23.016592 0.55151613 0.44625016 0.67454479 0.53375344 -23.016592 0 1242200 -23.016592 -23.016592 -0.039759849 -0.049673331 -0.019550853 -0.050055362 -23.016592 0 1242300 -23.016593 -23.016593 -0.00020064728 0.0004089602 -0.00050092709 -0.00050997496 -23.016593 0 1242400 -23.016593 -23.016593 -2.8487084e-05 -9.88111e-05 4.2487492e-05 -2.9137644e-05 -23.016593 0 1242500 -23.016593 -23.016593 -2.531734e-05 -1.8860197e-05 -2.4541475e-05 -3.2550349e-05 -23.016593 0 1242600 -23.016593 -23.016593 -5.3190559e-08 -2.7894163e-07 -9.9026509e-08 2.1839646e-07 -23.016593 0 1242700 -23.016593 -23.016593 6.9155796e-09 7.5107814e-09 7.8145038e-09 5.4214536e-09 -23.016593 0 1242747 -23.016593 -23.016593 9.8299002e-11 8.6856599e-10 1.9115207e-10 -7.6482106e-10 -23.016593 0 Loop time of 1.69771 on 1 procs for 922 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 = -23.0156186348 -23.0165925014 -23.0165925014 Force two-norm initial, final = 0.172561 2.45158e-12 Force max component initial, final = 0.164996 8.98957e-13 Final line search alpha, max atom move = 1 8.98957e-13 Iterations, force evaluations = 922 1843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3613 | 1.3613 | 1.3613 | 0.0 | 80.19 Neigh | 0.052846 | 0.052846 | 0.052846 | 0.0 | 3.11 Comm | 0.075138 | 0.075138 | 0.075138 | 0.0 | 4.43 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.05 Other | | 0.2072 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 1242747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242747 -23.024762 -23.024762 -39.23862 0.43701291 -3.821951 -114.33092 -23.024762 0 1242800 -23.025245 -23.025245 -5.5156921 -24.119615 1.5639635 6.0085757 -23.025245 0 1242900 -23.025256 -23.025256 -0.08826949 -0.10999907 -0.47948576 0.32467637 -23.025256 0 1243000 -23.025256 -23.025256 0.060199193 0.017396111 0.083618369 0.079583098 -23.025256 0 1243100 -23.025256 -23.025256 0.0057567276 0.020563378 0.0015193169 -0.0048125125 -23.025256 0 1243200 -23.025256 -23.025256 -0.001624038 -0.0015421126 -0.0024325429 -0.00089745848 -23.025256 0 1243284 -23.025256 -23.025256 4.2411707e-05 4.1704022e-06 5.9339631e-05 6.3725088e-05 -23.025256 0 Loop time of 0.878053 on 1 procs for 537 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 = -23.0247622045 -23.0252556292 -23.0252556292 Force two-norm initial, final = 0.123731 9.11091e-08 Force max component initial, final = 0.118347 6.59675e-08 Final line search alpha, max atom move = 1 6.59675e-08 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74736 | 0.74736 | 0.74736 | 0.0 | 85.12 Neigh | 0.020908 | 0.020908 | 0.020908 | 0.0 | 2.38 Comm | 0.028924 | 0.028924 | 0.028924 | 0.0 | 3.29 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.06 Other | | 0.08018 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 1243284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243284 -23.028543 -23.028543 -15.500604 -4.82563 3.3303116 -45.006494 -23.028543 0 1243300 -23.028606 -23.028606 -1.0537856 -2.599614 -4.7369341 4.1751913 -23.028606 0 1243400 -23.028617 -23.028617 0.13716616 -0.12953259 0.34313726 0.19789382 -23.028617 0 1243500 -23.028617 -23.028617 -0.020780866 -0.16280657 -0.035987934 0.13645191 -23.028617 0 1243600 -23.028617 -23.028617 0.0012036687 0.0014974562 0.0017629012 0.00035064871 -23.028617 0 1243664 -23.028617 -23.028617 2.7969483e-05 2.4529777e-05 3.8634607e-05 2.0744064e-05 -23.028617 0 Loop time of 0.583418 on 1 procs for 380 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0285428294 -23.0286173422 -23.0286173422 Force two-norm initial, final = 0.0491007 5.71166e-07 Force max component initial, final = 0.0465752 1.02186e-07 Final line search alpha, max atom move = 0.5 5.10928e-08 Iterations, force evaluations = 380 759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48802 | 0.48802 | 0.48802 | 0.0 | 83.65 Neigh | 0.013495 | 0.013495 | 0.013495 | 0.0 | 2.31 Comm | 0.021006 | 0.021006 | 0.021006 | 0.0 | 3.60 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.06 Other | | 0.06042 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 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 : 1243664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243664 -23.025944 -23.025944 12.340119 -11.157652 11.034598 37.143412 -23.025944 0 1243700 -23.025991 -23.025991 -0.066824176 2.8780245 -2.0773208 -1.0011762 -23.025991 0 1243800 -23.025993 -23.025993 0.024393259 0.056174689 0.055015915 -0.038010827 -23.025993 0 1243900 -23.025993 -23.025993 0.0065836001 -0.020096278 0.038947309 0.00089976982 -23.025993 0 1244000 -23.025993 -23.025993 0.0032427305 0.011350001 -0.0070751334 0.0054533244 -23.025993 0 1244100 -23.025993 -23.025993 4.5802957e-05 0.0010596333 0.00079417997 -0.0017164044 -23.025993 0 1244123 -23.025993 -23.025993 2.6979764e-05 -1.3771509e-05 -2.5801742e-05 0.00012051254 -23.025993 0 Loop time of 0.738163 on 1 procs for 459 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 = -23.0259442628 -23.025993059 -23.025993059 Force two-norm initial, final = 0.043345 2.06402e-07 Force max component initial, final = 0.0384343 1.24698e-07 Final line search alpha, max atom move = 1 1.24698e-07 Iterations, force evaluations = 459 917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61474 | 0.61474 | 0.61474 | 0.0 | 83.28 Neigh | 0.0087981 | 0.0087981 | 0.0087981 | 0.0 | 1.19 Comm | 0.037885 | 0.037885 | 0.037885 | 0.0 | 5.13 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.07 Other | | 0.0761 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 8 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244123 -23.017872 -23.017872 37.144064 -18.026862 17.751386 111.70767 -23.017872 0 1244200 -23.018289 -23.018289 -0.37385369 1.8385894 -2.8730762 -0.087074184 -23.018289 0 1244300 -23.018292 -23.018292 -0.012523417 -0.055990117 -0.0026915674 0.021111433 -23.018292 0 1244400 -23.018292 -23.018292 -0.0035882197 0.0017082401 0.00026550428 -0.012738404 -23.018292 0 1244500 -23.018292 -23.018292 -0.008010088 -0.013310688 -0.011874407 0.0011548313 -23.018292 0 1244600 -23.018292 -23.018292 0.0002776219 0.0014135592 0.0013435082 -0.0019242018 -23.018292 0 1244700 -23.018292 -23.018292 0.00010291451 3.1004714e-05 3.9238836e-05 0.00023849999 -23.018292 0 1244800 -23.018292 -23.018292 -0.00023345237 -0.0002762345 -0.00016880803 -0.00025531459 -23.018292 0 1244900 -23.018292 -23.018292 6.4072998e-05 7.5097759e-05 6.0803416e-05 5.631782e-05 -23.018292 0 1245000 -23.018292 -23.018292 -3.9886337e-06 -6.2154317e-06 -6.7130218e-06 9.6255251e-07 -23.018292 0 1245011 -23.018292 -23.018292 -2.6980198e-06 -4.6447005e-06 -3.9986873e-06 5.4932849e-07 -23.018292 0 Loop time of 1.36045 on 1 procs for 888 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 = -23.0178718761 -23.0182921208 -23.0182921208 Force two-norm initial, final = 0.123765 6.54709e-09 Force max component initial, final = 0.115599 4.80823e-09 Final line search alpha, max atom move = 1 4.80823e-09 Iterations, force evaluations = 888 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1429 | 1.1429 | 1.1429 | 0.0 | 84.01 Neigh | 0.022514 | 0.022514 | 0.022514 | 0.0 | 1.65 Comm | 0.049943 | 0.049943 | 0.049943 | 0.0 | 3.67 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.02 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.07 Other | | 0.1439 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 21 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 : 1245011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245011 -23.006533 -23.006533 56.76772 -19.136149 22.392793 167.04652 -23.006533 0 1245100 -23.007398 -23.007398 -1.086873 5.7806482 0.75950774 -9.8007748 -23.007398 0 1245200 -23.007404 -23.007404 -0.47731444 -2.0087633 0.27905376 0.29776618 -23.007404 0 1245300 -23.007405 -23.007405 -0.20208507 0.38465096 -0.59263455 -0.39827163 -23.007405 0 1245400 -23.007405 -23.007405 0.0075214065 0.042676218 -0.040654739 0.02054274 -23.007405 0 1245500 -23.007405 -23.007405 -1.6915131e-05 -0.00016637167 7.8248425e-05 3.7377847e-05 -23.007405 0 1245600 -23.007405 -23.007405 -1.1996293e-06 -2.1642121e-06 -1.2671619e-06 -1.6751388e-07 -23.007405 0 1245700 -23.007405 -23.007405 9.8882608e-09 -1.3139028e-07 2.7686485e-08 1.3336858e-07 -23.007405 0 1245800 -23.007405 -23.007405 3.4415872e-09 1.1565816e-08 -5.8565668e-10 -6.5539805e-10 -23.007405 0 1245802 -23.007405 -23.007405 1.5076164e-09 -5.3475027e-09 4.9367173e-09 4.9336347e-09 -23.007405 0 Loop time of 1.30696 on 1 procs for 791 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 = -23.0065333867 -23.0074046182 -23.0074046182 Force two-norm initial, final = 0.183093 1.12154e-11 Force max component initial, final = 0.172903 5.53773e-12 Final line search alpha, max atom move = 1 5.53773e-12 Iterations, force evaluations = 791 1579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.109 | 1.109 | 1.109 | 0.0 | 84.85 Neigh | 0.029877 | 0.029877 | 0.029877 | 0.0 | 2.29 Comm | 0.043558 | 0.043558 | 0.043558 | 0.0 | 3.33 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.07 Other | | 0.1235 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 1245802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245802 -22.99414 -22.99414 63.864542 -21.324691 22.906986 190.01133 -22.99414 0 1245900 -22.995243 -22.995243 0.29623673 0.2127806 0.26243142 0.41349817 -22.995243 0 1246000 -22.995244 -22.995244 0.088168516 -0.16784856 -0.005280981 0.43763509 -22.995244 0 1246100 -22.995244 -22.995244 -0.16657892 -0.29365544 -0.36986022 0.16377889 -22.995244 0 1246200 -22.995244 -22.995244 0.0046879951 0.064418092 -0.020661296 -0.029692811 -22.995244 0 1246300 -22.995244 -22.995244 -7.6944512e-05 0.00024850987 -0.00035785055 -0.00012149285 -22.995244 0 1246400 -22.995244 -22.995244 2.6384414e-06 5.3226105e-07 1.0317874e-05 -2.934811e-06 -22.995244 0 1246500 -22.995244 -22.995244 4.541504e-09 -8.0519323e-10 1.6222759e-08 -1.7930541e-09 -22.995244 0 1246532 -22.995244 -22.995244 1.844844e-08 1.9909449e-08 1.9439674e-08 1.5996195e-08 -22.995244 0 Loop time of 1.2147 on 1 procs for 730 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 = -22.9941396814 -22.9952441303 -22.9952441303 Force two-norm initial, final = 0.20792 3.56706e-11 Force max component initial, final = 0.19674 2.06255e-11 Final line search alpha, max atom move = 1 2.06255e-11 Iterations, force evaluations = 730 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97263 | 0.97263 | 0.97263 | 0.0 | 80.07 Neigh | 0.069234 | 0.069234 | 0.069234 | 0.0 | 5.70 Comm | 0.041191 | 0.041191 | 0.041191 | 0.0 | 3.39 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.06 Other | | 0.1307 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 1246532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246532 -23.002831 -23.002831 -37.449368 -7.6402091 4.638438 -109.34633 -23.002831 0 1246600 -23.003242 -23.003242 -5.8999682 1.8069177 -12.479329 -7.0274931 -23.003242 0 1246700 -23.003262 -23.003262 -0.83439989 -0.89456086 0.60424299 -2.2128818 -23.003262 0 1246800 -23.003263 -23.003263 -0.36032343 -0.75540384 0.52193157 -0.84749801 -23.003263 0 1246900 -23.003264 -23.003264 0.030771595 0.034291836 0.022055432 0.035967517 -23.003264 0 1247000 -23.003264 -23.003264 0.057107881 0.046769851 0.11547003 0.00908376 -23.003264 0 1247100 -23.003264 -23.003264 -0.00037027408 -0.0002651272 0.00034475498 -0.00119045 -23.003264 0 1247200 -23.003264 -23.003264 -3.5521939e-06 2.7696278e-05 -4.9866312e-05 1.1513453e-05 -23.003264 0 1247300 -23.003264 -23.003264 3.1849681e-09 -8.8074002e-09 -3.3393828e-08 5.1756132e-08 -23.003264 0 1247376 -23.003264 -23.003264 -3.2879472e-10 9.222992e-10 -2.1459547e-10 -1.6940879e-09 -23.003264 0 Loop time of 1.27961 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 = -23.0028308776 -23.003263881 -23.003263881 Force two-norm initial, final = 0.118522 2.85252e-12 Force max component initial, final = 0.113263 1.75482e-12 Final line search alpha, max atom move = 1 1.75482e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.062 | 1.062 | 1.062 | 0.0 | 83.00 Neigh | 0.039825 | 0.039825 | 0.039825 | 0.0 | 3.11 Comm | 0.04699 | 0.04699 | 0.04699 | 0.0 | 3.67 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.07 Other | | 0.1297 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 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 : 1247376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247376 -22.990635 -22.990635 60.811912 -24.44312 25.711637 181.16722 -22.990635 0 1247400 -22.991556 -22.991556 -9.6420062 -7.7602375 -16.902994 -4.2627868 -22.991556 0 1247500 -22.991642 -22.991642 0.14776814 0.38043194 -1.5205526 1.5834251 -22.991642 0 1247600 -22.991642 -22.991642 0.076106912 0.31712892 -0.064317342 -0.024490841 -22.991642 0 1247700 -22.991642 -22.991642 0.0057127398 0.017034931 0.011103284 -0.010999996 -22.991642 0 1247800 -22.991642 -22.991642 3.2046104e-05 3.737005e-05 2.440383e-05 3.4364431e-05 -22.991642 0 1247824 -22.991642 -22.991642 2.9141909e-06 -3.3463502e-06 6.0351936e-06 6.0537292e-06 -22.991642 0 Loop time of 0.859342 on 1 procs for 448 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 = -22.9906353341 -22.9916423295 -22.9916423295 Force two-norm initial, final = 0.199264 1.11304e-08 Force max component initial, final = 0.187606 6.26855e-09 Final line search alpha, max atom move = 1 6.26855e-09 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.688 | 0.688 | 0.688 | 0.0 | 80.06 Neigh | 0.033151 | 0.033151 | 0.033151 | 0.0 | 3.86 Comm | 0.05031 | 0.05031 | 0.05031 | 0.0 | 5.85 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.05 Other | | 0.08727 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 29 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 : 1247824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247824 -22.979904 -22.979904 58.635383 -21.178307 22.881503 174.20295 -22.979904 0 1247900 -22.980788 -22.980788 -1.2982148 2.2167517 -3.0988105 -3.0125855 -22.980788 0 1248000 -22.980801 -22.980801 0.92580538 0.95222705 0.80786229 1.0173268 -22.980801 0 1248100 -22.980803 -22.980803 0.25834802 0.372046 0.38535331 0.017644747 -22.980803 0 1248200 -22.980805 -22.980805 -0.6049914 0.068305363 -0.66833418 -1.2149454 -22.980805 0 1248300 -22.980805 -22.980805 -0.099552759 -0.13629623 -0.013935071 -0.14842698 -22.980805 0 1248400 -22.980805 -22.980805 -0.0018572284 -0.0032543487 -0.00232455 7.2136342e-06 -22.980805 0 1248500 -22.980805 -22.980805 -0.00034809136 -0.00045575253 -0.00054073131 -4.7790229e-05 -22.980805 0 1248600 -22.980805 -22.980805 2.9615975e-05 2.1849499e-05 6.4681739e-05 2.3166878e-06 -22.980805 0 1248700 -22.980805 -22.980805 -4.2598564e-07 -1.6609979e-06 -2.9994482e-06 3.3824892e-06 -22.980805 0 1248800 -22.980805 -22.980805 -1.6014673e-08 -1.7054756e-08 -4.6704069e-09 -2.6318855e-08 -22.980805 0 1248866 -22.980805 -22.980805 -1.3427533e-10 -3.0235462e-10 -8.9425382e-10 7.9378244e-10 -22.980805 0 Loop time of 1.66292 on 1 procs for 1042 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 = -22.9799039825 -22.9808051264 -22.9808051264 Force two-norm initial, final = 0.190758 1.88348e-12 Force max component initial, final = 0.180463 9.26683e-13 Final line search alpha, max atom move = 1 9.26683e-13 Iterations, force evaluations = 1042 2083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3768 | 1.3768 | 1.3768 | 0.0 | 82.79 Neigh | 0.062899 | 0.062899 | 0.062899 | 0.0 | 3.78 Comm | 0.057139 | 0.057139 | 0.057139 | 0.0 | 3.44 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0011504 | 0.0011504 | 0.0011504 | 0.0 | 0.07 Other | | 0.1647 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59733 ave 59733 max 59733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59733 Ave neighs/atom = 514.94 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 : 1248866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248866 -22.970643 -22.970643 50.049973 -19.953143 19.010577 151.09249 -22.970643 0 1248900 -22.971291 -22.971291 -1.7901807 -3.4103576 0.94383436 -2.9040189 -22.971291 0 1249000 -22.971334 -22.971334 -0.18528079 -0.87171709 -1.2449421 1.5608168 -22.971334 0 1249100 -22.971334 -22.971334 -0.13447032 -0.25872085 0.034445098 -0.17913522 -22.971334 0 1249200 -22.971334 -22.971334 -0.0027536031 -0.00074059408 -0.010588741 0.0030685255 -22.971334 0 1249300 -22.971334 -22.971334 0.00059320761 0.00023975351 0.00095481668 0.00058505265 -22.971334 0 1249400 -22.971334 -22.971334 -9.7311979e-05 -3.4108465e-05 -5.8981447e-05 -0.00019884603 -22.971334 0 1249500 -22.971334 -22.971334 -3.0334438e-06 -1.512332e-05 5.7558422e-06 2.6714677e-07 -22.971334 0 1249600 -22.971334 -22.971334 8.2513321e-10 7.1756267e-10 2.0055194e-09 -2.4768245e-10 -22.971334 0 1249601 -22.971334 -22.971334 8.2513321e-10 7.1756267e-10 2.0055194e-09 -2.4768245e-10 -22.971334 0 Loop time of 1.09619 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9706432337 -22.9713344642 -22.9713344642 Force two-norm initial, final = 0.165646 2.86989e-11 Force max component initial, final = 0.15658 6.0929e-12 Final line search alpha, max atom move = 0.5 3.04645e-12 Iterations, force evaluations = 735 1469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91167 | 0.91167 | 0.91167 | 0.0 | 83.17 Neigh | 0.034883 | 0.034883 | 0.034883 | 0.0 | 3.18 Comm | 0.039793 | 0.039793 | 0.039793 | 0.0 | 3.63 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.07 Other | | 0.1089 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 Neighbor list builds = 35 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 : 1249601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249601 -22.963064 -22.963064 41.859807 -15.159727 15.516171 125.22298 -22.963064 0 1249700 -22.963538 -22.963538 -1.0915608 -2.3805858 -0.23702528 -0.65707138 -22.963538 0 1249800 -22.96354 -22.96354 -0.16880893 0.008977472 -0.13568208 -0.37972219 -22.96354 0 1249900 -22.96354 -22.96354 -0.050841686 -0.06238806 -0.084568434 -0.0055685631 -22.96354 0 1250000 -22.96354 -22.96354 0.0017016703 0.018382683 0.0059055013 -0.019183173 -22.96354 0 1250046 -22.96354 -22.96354 0.00013713468 -0.00011439136 7.6428567e-06 0.00051815256 -22.96354 0 Loop time of 0.676828 on 1 procs for 445 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 = -22.9630639194 -22.9635400104 -22.9635400104 Force two-norm initial, final = 0.137022 6.9957e-07 Force max component initial, final = 0.129814 5.37141e-07 Final line search alpha, max atom move = 1 5.37141e-07 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54919 | 0.54919 | 0.54919 | 0.0 | 81.14 Neigh | 0.021319 | 0.021319 | 0.021319 | 0.0 | 3.15 Comm | 0.039953 | 0.039953 | 0.039953 | 0.0 | 5.90 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.06 Other | | 0.06583 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250046 -22.957257 -22.957257 31.658007 -12.610675 11.494004 96.090693 -22.957257 0 1250100 -22.957526 -22.957526 -1.6443304 2.089627 -5.6903748 -1.3322435 -22.957526 0 1250200 -22.957539 -22.957539 1.6949902 2.2855201 2.0020721 0.79737828 -22.957539 0 1250300 -22.95754 -22.95754 -0.049871119 0.30069935 -0.14085331 -0.3094594 -22.95754 0 1250400 -22.95754 -22.95754 0.025000089 0.021155183 0.043711234 0.010133851 -22.95754 0 1250500 -22.95754 -22.95754 -0.0034427349 -0.0038296242 -0.0020373673 -0.0044612132 -22.95754 0 1250600 -22.95754 -22.95754 -0.00015397826 -3.0857383e-05 -0.00022374568 -0.00020733172 -22.95754 0 1250628 -22.95754 -22.95754 -1.6602217e-06 3.3776242e-05 -2.5052142e-05 -1.3704765e-05 -22.95754 0 Loop time of 0.873224 on 1 procs for 582 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 = -22.9572569023 -22.9575403029 -22.9575403029 Force two-norm initial, final = 0.105198 4.67623e-08 Force max component initial, final = 0.0996415 3.50332e-08 Final line search alpha, max atom move = 1 3.50332e-08 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73151 | 0.73151 | 0.73151 | 0.0 | 83.77 Neigh | 0.020119 | 0.020119 | 0.020119 | 0.0 | 2.30 Comm | 0.031468 | 0.031468 | 0.031468 | 0.0 | 3.60 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.07 Other | | 0.08934 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 Neighbor list builds = 19 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 : 1250628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250628 -22.953251 -22.953251 21.773881 -9.4863056 8.0323427 66.775606 -22.953251 0 1250700 -22.953386 -22.953386 0.3768395 0.27370855 0.36598063 0.49082931 -22.953386 0 1250800 -22.953388 -22.953388 -0.018615348 -0.005952471 -0.024727153 -0.025166421 -22.953388 0 1250900 -22.953388 -22.953388 -0.0003015761 -0.00023699008 -0.00021517605 -0.00045256218 -22.953388 0 1251000 -22.953388 -22.953388 -5.770268e-05 -9.9645621e-05 3.7713025e-05 -0.00011117544 -22.953388 0 1251100 -22.953388 -22.953388 -8.4107461e-07 -2.9745403e-06 -4.4177482e-07 8.9309131e-07 -22.953388 0 1251200 -22.953388 -22.953388 -3.4846924e-09 -5.363637e-09 -2.0928657e-09 -2.9975746e-09 -22.953388 0 1251256 -22.953388 -22.953388 -1.9396462e-10 -4.7590925e-09 1.8472925e-09 2.3299062e-09 -22.953388 0 Loop time of 0.95834 on 1 procs for 628 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 = -22.9532513345 -22.9533883485 -22.9533883485 Force two-norm initial, final = 0.0731519 5.84246e-12 Force max component initial, final = 0.0692584 4.93691e-12 Final line search alpha, max atom move = 1 4.93691e-12 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8003 | 0.8003 | 0.8003 | 0.0 | 83.51 Neigh | 0.022415 | 0.022415 | 0.022415 | 0.0 | 2.34 Comm | 0.034791 | 0.034791 | 0.034791 | 0.0 | 3.63 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.07 Other | | 0.1 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59608 ave 59608 max 59608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59608 Ave neighs/atom = 513.862 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251256 -22.951055 -22.951055 13.378629 -3.5066186 4.9342804 38.708224 -22.951055 0 1251300 -22.951097 -22.951097 -0.19795116 -0.30088537 -0.19544159 -0.097526519 -22.951097 0 1251400 -22.951099 -22.951099 -0.010063354 -0.0021117186 -0.0063245238 -0.021753821 -22.951099 0 1251500 -22.951099 -22.951099 -0.00050703009 -0.00052727992 0.00046336885 -0.0014571792 -22.951099 0 1251600 -22.951099 -22.951099 -3.7684379e-06 -1.1863746e-05 -5.0290667e-06 5.5874987e-06 -22.951099 0 1251700 -22.951099 -22.951099 -1.9751966e-08 -2.3483223e-08 -2.3250576e-08 -1.2522098e-08 -22.951099 0 1251800 -22.951099 -22.951099 4.5994455e-10 5.6785013e-10 5.0667029e-11 7.6131647e-10 -22.951099 0 1251805 -22.951099 -22.951099 -1.7592416e-09 -1.5853107e-09 -3.0232575e-09 -6.6915652e-10 -22.951099 0 Loop time of 0.790836 on 1 procs for 549 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 = -22.9510552432 -22.951098895 -22.951098895 Force two-norm initial, final = 0.0420703 3.95814e-12 Force max component initial, final = 0.0401536 3.13642e-12 Final line search alpha, max atom move = 1 3.13642e-12 Iterations, force evaluations = 549 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66942 | 0.66942 | 0.66942 | 0.0 | 84.65 Neigh | 0.01145 | 0.01145 | 0.01145 | 0.0 | 1.45 Comm | 0.028655 | 0.028655 | 0.028655 | 0.0 | 3.62 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.07 Other | | 0.0806 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59568 ave 59568 max 59568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59568 Ave neighs/atom = 513.517 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 : 1251805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251805 -22.950661 -22.950661 1.5812209 -1.6774048 0.20701388 6.2140537 -22.950661 0 1251900 -22.950662 -22.950662 0.057440241 0.10368638 0.042648071 0.025986272 -22.950662 0 1252000 -22.950662 -22.950662 1.2010936e-05 -0.0018930126 0.00060384755 0.0013251978 -22.950662 0 1252073 -22.950662 -22.950662 -9.634955e-05 0.00019837035 -2.3744716e-05 -0.00046367429 -22.950662 0 Loop time of 0.381458 on 1 procs for 268 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 = -22.9506606499 -22.9506621153 -22.9506621153 Force two-norm initial, final = 0.00699098 5.56509e-07 Force max component initial, final = 0.00644671 4.81033e-07 Final line search alpha, max atom move = 1 4.81033e-07 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32959 | 0.32959 | 0.32959 | 0.0 | 86.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013281 | 0.013281 | 0.013281 | 0.0 | 3.48 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.07 Other | | 0.03827 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252073 -22.952063 -22.952063 -7.4577295 2.6809353 -2.6711872 -22.382936 -22.952063 0 1252100 -22.952078 -22.952078 0.37527788 -0.19081181 0.76943881 0.54720663 -22.952078 0 1252200 -22.952079 -22.952079 0.0070076295 -0.00495006 0.029645138 -0.003672189 -22.952079 0 1252300 -22.952079 -22.952079 0.00010126252 0.00051583747 -0.00024546231 3.3412409e-05 -22.952079 0 1252400 -22.952079 -22.952079 9.8027775e-06 -2.0000283e-05 1.9080021e-05 3.0328595e-05 -22.952079 0 1252467 -22.952079 -22.952079 -5.8874427e-06 -6.8215049e-06 -6.1649599e-06 -4.6758632e-06 -22.952079 0 Loop time of 0.591201 on 1 procs for 394 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 = -22.9520634969 -22.952079041 -22.952079041 Force two-norm initial, final = 0.0243999 1.11065e-08 Force max component initial, final = 0.0232213 7.07656e-09 Final line search alpha, max atom move = 1 7.07656e-09 Iterations, force evaluations = 394 787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50898 | 0.50898 | 0.50898 | 0.0 | 86.09 Neigh | 0.004199 | 0.004199 | 0.004199 | 0.0 | 0.71 Comm | 0.020314 | 0.020314 | 0.020314 | 0.0 | 3.44 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.07 Other | | 0.0572 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 1252467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252467 -22.955269 -22.955269 -16.406553 7.6584675 -5.927208 -50.950918 -22.955269 0 1252500 -22.955345 -22.955345 -2.8053203 -0.54218455 -4.6004106 -3.2733658 -22.955345 0 1252600 -22.955351 -22.955351 0.25905703 -0.63756855 0.45159821 0.96314143 -22.955351 0 1252700 -22.955351 -22.955351 0.55776322 0.54953604 0.59545638 0.52829722 -22.955351 0 1252800 -22.955351 -22.955351 0.10726757 0.0027475277 0.014654936 0.30440026 -22.955351 0 1252900 -22.955351 -22.955351 -0.0010533409 -0.0014138212 -0.00091741426 -0.00082878727 -22.955351 0 1253000 -22.955351 -22.955351 1.7394385e-06 0.00013080195 -5.5567102e-05 -7.0016529e-05 -22.955351 0 1253100 -22.955351 -22.955351 3.7110368e-07 -1.4536503e-06 1.9160594e-06 6.5090203e-07 -22.955351 0 1253200 -22.955351 -22.955351 -2.0049398e-09 -2.5202188e-09 -2.1485271e-09 -1.3460734e-09 -22.955351 0 1253225 -22.955351 -22.955351 -6.170844e-10 -4.923525e-10 7.237846e-10 -2.0826853e-09 -22.955351 0 Loop time of 1.16352 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 = -22.9552694186 -22.9553514666 -22.9553514666 Force two-norm initial, final = 0.0557448 2.8885e-12 Force max component initial, final = 0.0528563 2.16059e-12 Final line search alpha, max atom move = 1 2.16059e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98862 | 0.98862 | 0.98862 | 0.0 | 84.97 Neigh | 0.014013 | 0.014013 | 0.014013 | 0.0 | 1.20 Comm | 0.041078 | 0.041078 | 0.041078 | 0.0 | 3.53 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.07 Other | | 0.1188 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 1253225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253225 -22.960276 -22.960276 -25.02066 9.8174871 -8.8696865 -76.009782 -22.960276 0 1253300 -22.96047 -22.96047 1.6100016 2.7360512 -1.8543485 3.948302 -22.96047 0 1253400 -22.960472 -22.960472 0.062481326 0.051742822 0.044297203 0.091403951 -22.960472 0 1253500 -22.960472 -22.960472 0.0016305198 0.010944069 -0.003936914 -0.002115596 -22.960472 0 1253600 -22.960472 -22.960472 -5.6002975e-05 0.0025334898 -0.00360259 0.00090109126 -22.960472 0 1253700 -22.960472 -22.960472 0.0016076331 0.0018732948 -4.8144392e-06 0.0029544188 -22.960472 0 1253800 -22.960472 -22.960472 0.00059475555 0.0012511093 -0.00057308276 0.0011062401 -22.960472 0 1253900 -22.960472 -22.960472 -0.00058322936 -0.00082475136 -0.0022377745 0.0013128378 -22.960472 0 1254000 -22.960472 -22.960472 -3.7874257e-06 0.00027529696 6.7150432e-05 -0.00035380967 -22.960472 0 1254033 -22.960472 -22.960472 4.8439404e-07 1.3666293e-06 -7.246911e-08 1.5902195e-07 -22.960472 0 Loop time of 1.21375 on 1 procs for 808 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 = -22.9602763502 -22.9604718569 -22.9604718569 Force two-norm initial, final = 0.0831358 3.46475e-09 Force max component initial, final = 0.0788426 1.41726e-09 Final line search alpha, max atom move = 0.5 7.08629e-10 Iterations, force evaluations = 808 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0318 | 1.0318 | 1.0318 | 0.0 | 85.01 Neigh | 0.01669 | 0.01669 | 0.01669 | 0.0 | 1.38 Comm | 0.042511 | 0.042511 | 0.042511 | 0.0 | 3.50 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.07 Other | | 0.1217 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 1254033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254033 -22.967063 -22.967063 -33.524811 12.406514 -12.030634 -100.95031 -22.967063 0 1254100 -22.967412 -22.967412 2.6688007 1.4483598 3.7691413 2.788901 -22.967412 0 1254200 -22.967417 -22.967417 -0.051587173 -0.51690256 0.28632547 0.075815563 -22.967417 0 1254300 -22.967417 -22.967417 0.0039916304 0.0035936712 0.016964325 -0.0085831047 -22.967417 0 1254388 -22.967417 -22.967417 -6.1861596e-07 -3.1058847e-05 1.3334703e-05 1.5868296e-05 -22.967417 0 Loop time of 0.664129 on 1 procs for 355 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9670634763 -22.967416862 -22.967416862 Force two-norm initial, final = 0.110395 1.23735e-06 Force max component initial, final = 0.104693 3.92646e-07 Final line search alpha, max atom move = 0.5 1.96323e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55146 | 0.55146 | 0.55146 | 0.0 | 83.03 Neigh | 0.024645 | 0.024645 | 0.024645 | 0.0 | 3.71 Comm | 0.020178 | 0.020178 | 0.020178 | 0.0 | 3.04 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.06 Other | | 0.06736 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 1254388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254388 -22.975577 -22.975577 -40.602911 15.474159 -14.543357 -122.73953 -22.975577 0 1254400 -22.976015 -22.976015 4.2269233 -3.9292274 12.190397 4.4196001 -22.976015 0 1254500 -22.976113 -22.976113 2.8300028 1.8067109 4.3119497 2.3713478 -22.976113 0 1254600 -22.976114 -22.976114 -0.036400915 0.00056509275 -0.062809274 -0.046958563 -22.976114 0 1254700 -22.976114 -22.976114 -0.00039070716 -0.00065332655 -0.0013209579 0.00080216298 -22.976114 0 1254743 -22.976114 -22.976114 -3.4108125e-08 -1.6263242e-06 -1.7326815e-07 1.697268e-06 -22.976114 0 Loop time of 0.549882 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9755772212 -22.9761139365 -22.9761139365 Force two-norm initial, final = 0.134344 9.26144e-09 Force max component initial, final = 0.127258 1.75978e-09 Final line search alpha, max atom move = 0.5 8.79891e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45013 | 0.45013 | 0.45013 | 0.0 | 81.86 Neigh | 0.026276 | 0.026276 | 0.026276 | 0.0 | 4.78 Comm | 0.019926 | 0.019926 | 0.019926 | 0.0 | 3.62 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.07 Other | | 0.05307 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 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 : 1254743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254743 -22.985629 -22.985629 -46.778577 18.561699 -17.242434 -141.65499 -22.985629 0 1254800 -22.986329 -22.986329 -5.1609759 -11.176397 -2.7556073 -1.5509229 -22.986329 0 1254900 -22.986354 -22.986354 0.82161101 0.63389208 1.8251141 0.0058268704 -22.986354 0 1255000 -22.986355 -22.986355 0.42112598 0.1328142 0.96025331 0.17031044 -22.986355 0 1255100 -22.986355 -22.986355 0.0038310266 0.1055761 0.043455881 -0.13753891 -22.986355 0 1255200 -22.986355 -22.986355 -0.03226615 -0.0070208563 -0.021351138 -0.068426456 -22.986355 0 1255300 -22.986355 -22.986355 0.00027726295 0.00040790871 0.00018136649 0.00024251365 -22.986355 0 1255366 -22.986355 -22.986355 -1.4645933e-05 -0.00028434556 -0.00025588715 0.00049629491 -22.986355 0 Loop time of 1.0671 on 1 procs for 623 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 = -22.9856291574 -22.9863554353 -22.9863554353 Force two-norm initial, final = 0.155192 6.81756e-07 Force max component initial, final = 0.146825 5.14425e-07 Final line search alpha, max atom move = 1 5.14425e-07 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86314 | 0.86314 | 0.86314 | 0.0 | 80.89 Neigh | 0.033844 | 0.033844 | 0.033844 | 0.0 | 3.17 Comm | 0.033748 | 0.033748 | 0.033748 | 0.0 | 3.16 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.06 Other | | 0.1356 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 1255366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255366 -22.996831 -22.996831 -52.258742 19.450797 -20.658164 -155.56886 -22.996831 0 1255400 -22.997651 -22.997651 17.730061 45.747653 4.87304 2.5694907 -22.997651 0 1255500 -22.997709 -22.997709 0.61718684 0.30574768 1.3099578 0.23585504 -22.997709 0 1255600 -22.99771 -22.99771 0.41385887 0.77146612 0.13464197 0.33546853 -22.99771 0 1255700 -22.99771 -22.99771 0.33059259 0.73521866 0.14741402 0.10914509 -22.99771 0 1255800 -22.997711 -22.997711 -0.024948077 -0.035254031 0.063118 -0.1027082 -22.997711 0 1255900 -22.997711 -22.997711 -9.8157476e-05 -0.00012508539 -0.00035697078 0.00018758373 -22.997711 0 1255954 -22.997711 -22.997711 -1.054747e-05 -3.7787719e-05 1.7402975e-06 4.4050112e-06 -22.997711 0 Loop time of 1.06621 on 1 procs for 588 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 = -22.9968308821 -22.9977106174 -22.9977106174 Force two-norm initial, final = 0.170444 8.10414e-08 Force max component initial, final = 0.16119 3.91339e-08 Final line search alpha, max atom move = 1 3.91339e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88776 | 0.88776 | 0.88776 | 0.0 | 83.26 Neigh | 0.02704 | 0.02704 | 0.02704 | 0.0 | 2.54 Comm | 0.031763 | 0.031763 | 0.031763 | 0.0 | 2.98 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.06 Other | | 0.1189 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 1255954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255954 -23.008462 -23.008462 -52.254197 20.886871 -22.505054 -155.14441 -23.008462 0 1256000 -23.009328 -23.009328 -1.2008391 0.28530264 -2.0480471 -1.8397729 -23.009328 0 1256100 -23.009365 -23.009365 -0.054719522 -0.2365831 0.68570686 -0.61328233 -23.009365 0 1256200 -23.009365 -23.009365 0.0053862582 0.055003426 -0.039331623 0.00048697207 -23.009365 0 1256300 -23.009365 -23.009365 0.0046030488 0.0077867487 0.0031409034 0.0028814943 -23.009365 0 1256400 -23.009365 -23.009365 0.0004040695 0.00065788191 -4.7383272e-05 0.00060170988 -23.009365 0 1256500 -23.009365 -23.009365 1.0889471e-05 1.7124846e-05 -9.1497617e-07 1.6458543e-05 -23.009365 0 1256600 -23.009365 -23.009365 6.0966667e-08 2.7211356e-08 8.6978412e-08 6.8710234e-08 -23.009365 0 1256699 -23.009365 -23.009365 -2.1107826e-09 1.1416899e-08 4.3574398e-09 -2.2106687e-08 -23.009365 0 Loop time of 1.23544 on 1 procs for 745 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 = -23.00846208 -23.0093650392 -23.0093650392 Force two-norm initial, final = 0.170644 2.65e-11 Force max component initial, final = 0.160689 2.28981e-11 Final line search alpha, max atom move = 1 2.28981e-11 Iterations, force evaluations = 745 1489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0372 | 1.0372 | 1.0372 | 0.0 | 83.95 Neigh | 0.036872 | 0.036872 | 0.036872 | 0.0 | 2.98 Comm | 0.04173 | 0.04173 | 0.04173 | 0.0 | 3.38 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.07 Other | | 0.1187 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 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 : 1256699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256699 -23.019215 -23.019215 -47.308271 21.037816 -22.966414 -139.99622 -23.019215 0 1256700 -23.019249 -23.019249 23.451473 40.7096 24.156333 5.4884855 -23.019249 0 1256800 -23.019959 -23.019959 -2.123766 -4.3765251 0.14227244 -2.1370454 -23.019959 0 1256900 -23.01996 -23.01996 -0.044086203 0.054927215 -0.018751813 -0.16843401 -23.01996 0 1257000 -23.019961 -23.019961 0.0090936485 0.0063703047 0.00010155021 0.020809091 -23.019961 0 1257054 -23.019961 -23.019961 -4.8952901e-07 1.3045066e-05 -2.8992398e-05 1.4478745e-05 -23.019961 0 Loop time of 0.637467 on 1 procs for 355 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.019214794 -23.0199605034 -23.0199605034 Force two-norm initial, final = 0.154765 3.53439e-07 Force max component initial, final = 0.144946 6.29028e-08 Final line search alpha, max atom move = 0.5 3.14514e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52517 | 0.52517 | 0.52517 | 0.0 | 82.38 Neigh | 0.030364 | 0.030364 | 0.030364 | 0.0 | 4.76 Comm | 0.021715 | 0.021715 | 0.021715 | 0.0 | 3.41 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.06 Other | | 0.05974 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 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 : 1257054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257054 -23.02725 -23.02725 -35.089087 19.399061 -22.025335 -102.64099 -23.02725 0 1257100 -23.027628 -23.027628 3.4050626 -5.416861 10.259139 5.3729099 -23.027628 0 1257200 -23.027647 -23.027647 0.26582452 0.56909784 0.73328193 -0.5049062 -23.027647 0 1257300 -23.027648 -23.027648 -0.21791991 -0.28195618 -0.080710016 -0.29109352 -23.027648 0 1257400 -23.027648 -23.027648 -0.0049732518 0.011922569 -0.012815033 -0.014027292 -23.027648 0 1257466 -23.027648 -23.027648 0.011317827 0.019897471 0.012357882 0.0016981285 -23.027648 0 Loop time of 0.702074 on 1 procs for 412 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 = -23.0272502912 -23.0276477706 -23.0276477706 Force two-norm initial, final = 0.115102 2.44625e-05 Force max component initial, final = 0.106235 2.05862e-05 Final line search alpha, max atom move = 1 2.05862e-05 Iterations, force evaluations = 412 823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56886 | 0.56886 | 0.56886 | 0.0 | 81.03 Neigh | 0.031262 | 0.031262 | 0.031262 | 0.0 | 4.45 Comm | 0.023719 | 0.023719 | 0.023719 | 0.0 | 3.38 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.07 Other | | 0.07767 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 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 : 1257466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257466 -23.030416 -23.030416 -12.625049 17.941378 -17.341622 -38.474902 -23.030416 0 1257500 -23.030469 -23.030469 6.08688 6.9378203 6.6283359 4.6944838 -23.030469 0 1257600 -23.030472 -23.030472 0.13790919 1.0710243 0.09331888 -0.75061564 -23.030472 0 1257700 -23.030473 -23.030473 0.51539823 0.27324236 0.28633949 0.98661282 -23.030473 0 1257800 -23.030473 -23.030473 -0.058381203 0.0023708189 -0.21108305 0.033568626 -23.030473 0 1257895 -23.030473 -23.030473 0.0003372528 -0.00017993097 0.00099811618 0.00019357319 -23.030473 0 Loop time of 0.724866 on 1 procs for 429 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 = -23.0304156053 -23.0304731839 -23.0304731839 Force two-norm initial, final = 0.0490511 1.83422e-06 Force max component initial, final = 0.0398129 1.03283e-06 Final line search alpha, max atom move = 1 1.03283e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62083 | 0.62083 | 0.62083 | 0.0 | 85.65 Neigh | 0.010069 | 0.010069 | 0.010069 | 0.0 | 1.39 Comm | 0.024205 | 0.024205 | 0.024205 | 0.0 | 3.34 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.06 Other | | 0.06921 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257895 -23.027272 -23.027272 15.453355 13.110971 -9.7445161 42.993611 -23.027272 0 1257900 -23.027312 -23.027312 -29.678272 -12.365591 -40.111328 -36.557897 -23.027312 0 1258000 -23.027336 -23.027336 -0.067650965 0.067082132 -0.26038769 -0.0096473381 -23.027336 0 1258100 -23.027337 -23.027337 -0.095984551 -0.13379889 0.14287983 -0.29703459 -23.027337 0 1258200 -23.027337 -23.027337 -0.058517405 -0.05186906 -0.16123801 0.037554858 -23.027337 0 1258300 -23.027337 -23.027337 -0.003489806 -0.0021635186 -0.00307838 -0.0052275194 -23.027337 0 1258368 -23.027337 -23.027337 1.9768318e-06 2.0615346e-06 1.8495148e-06 2.0194461e-06 -23.027337 0 Loop time of 0.780065 on 1 procs for 473 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0272722026 -23.0273366031 -23.0273366031 Force two-norm initial, final = 0.0495021 1.0199e-08 Force max component initial, final = 0.0444852 2.13321e-09 Final line search alpha, max atom move = 0.5 1.06661e-09 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65045 | 0.65045 | 0.65045 | 0.0 | 83.38 Neigh | 0.013046 | 0.013046 | 0.013046 | 0.0 | 1.67 Comm | 0.02577 | 0.02577 | 0.02577 | 0.0 | 3.30 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.07 Other | | 0.09015 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 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 : 1258368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258368 -23.018154 -23.018154 43.715655 6.9836956 -1.8367399 126.00001 -23.018154 0 1258400 -23.018636 -23.018636 -17.552802 -16.664995 -17.125448 -18.867964 -23.018636 0 1258500 -23.018676 -23.018676 0.046487929 -0.86814385 2.4502046 -1.4425969 -23.018676 0 1258600 -23.018676 -23.018676 -0.0074196958 0.12232384 -0.20105766 0.056474735 -23.018676 0 1258700 -23.018676 -23.018676 3.8207475e-06 0.023792753 0.00090207208 -0.024683363 -23.018676 0 1258790 -23.018676 -23.018676 0.0021624331 0.0070078634 -0.0055520853 0.0050315213 -23.018676 0 Loop time of 0.667129 on 1 procs for 422 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 = -23.0181540039 -23.0186764642 -23.0186764642 Force two-norm initial, final = 0.13655 1.06627e-05 Force max component initial, final = 0.130383 7.25401e-06 Final line search alpha, max atom move = 1 7.25401e-06 Iterations, force evaluations = 422 843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53931 | 0.53931 | 0.53931 | 0.0 | 80.84 Neigh | 0.039427 | 0.039427 | 0.039427 | 0.0 | 5.91 Comm | 0.023818 | 0.023818 | 0.023818 | 0.0 | 3.57 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.06 Other | | 0.0641 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 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 : 1258790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258790 -23.005105 -23.005105 65.15728 -0.46257791 5.2341009 190.70032 -23.005105 0 1258800 -23.006012 -23.006012 20.267119 39.069327 2.0689491 19.663082 -23.006012 0 1258900 -23.006232 -23.006232 -2.0766996 1.5726512 -5.0119825 -2.7907676 -23.006232 0 1259000 -23.006233 -23.006233 0.30596345 0.21949756 0.9944879 -0.2960951 -23.006233 0 1259100 -23.006233 -23.006233 0.35824348 0.13428026 0.66845126 0.27199892 -23.006233 0 1259200 -23.006233 -23.006233 -0.0088826442 -0.059887514 -0.047266752 0.080506333 -23.006233 0 1259300 -23.006233 -23.006233 0.097388147 0.054819121 0.069830731 0.16751459 -23.006233 0 1259400 -23.006233 -23.006233 -0.0087691799 -0.013558577 -0.015368674 0.0026197115 -23.006233 0 1259471 -23.006233 -23.006233 0.0022518833 -0.00074215065 -0.0009683976 0.0084661982 -23.006233 0 Loop time of 1.03047 on 1 procs for 681 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 = -23.0051049454 -23.0062333993 -23.0062333993 Force two-norm initial, final = 0.206256 8.96482e-06 Force max component initial, final = 0.197386 8.76233e-06 Final line search alpha, max atom move = 1 8.76233e-06 Iterations, force evaluations = 681 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86133 | 0.86133 | 0.86133 | 0.0 | 83.59 Neigh | 0.027385 | 0.027385 | 0.027385 | 0.0 | 2.66 Comm | 0.03701 | 0.03701 | 0.03701 | 0.0 | 3.59 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.07 Other | | 0.1039 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 1259471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259471 -22.990538 -22.990538 75.191671 -7.4723903 9.0383775 224.00903 -22.990538 0 1259500 -22.991948 -22.991948 5.4985324 -2.5855108 8.8824672 10.198641 -22.991948 0 1259600 -22.992048 -22.992048 2.2040151 2.7296137 4.0323179 -0.14988627 -22.992048 0 1259700 -22.992051 -22.992051 0.10274916 0.055267479 0.23433463 0.018645364 -22.992051 0 1259800 -22.992051 -22.992051 -0.019438519 0.13720905 -0.10382313 -0.09170147 -22.992051 0 1259900 -22.992051 -22.992051 0.00031769397 0.00065221462 -0.00018457733 0.00048544462 -22.992051 0 1259930 -22.992051 -22.992051 -7.2386597e-05 -0.00031191605 -8.1803184e-05 0.00017655945 -22.992051 0 Loop time of 0.760902 on 1 procs for 459 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.990538256 -22.9920510144 -22.9920510144 Force two-norm initial, final = 0.242485 1.32017e-06 Force max component initial, final = 0.231953 3.23167e-07 Final line search alpha, max atom move = 0.5 1.61583e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60716 | 0.60716 | 0.60716 | 0.0 | 79.80 Neigh | 0.042461 | 0.042461 | 0.042461 | 0.0 | 5.58 Comm | 0.039055 | 0.039055 | 0.039055 | 0.0 | 5.13 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.06 Other | | 0.07164 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 1259930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259930 -22.976152 -22.976152 77.327939 -11.380365 10.817057 232.54713 -22.976152 0 1260000 -22.977721 -22.977721 -7.1379592 -10.621935 -11.385735 0.59379302 -22.977721 0 1260100 -22.97774 -22.97774 0.18258707 -0.29166419 0.76453944 0.074885961 -22.97774 0 1260200 -22.977741 -22.977741 0.059927649 0.055711874 0.064044115 0.060026959 -22.977741 0 1260300 -22.977741 -22.977741 0.00025179512 -0.00049899251 -0.00046330204 0.0017176799 -22.977741 0 1260399 -22.977741 -22.977741 -0.0015802949 -0.0025479466 -0.0024231493 0.00023021123 -22.977741 0 Loop time of 0.829459 on 1 procs for 469 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 = -22.9761519416 -22.9777409319 -22.9777409319 Force two-norm initial, final = 0.251764 3.67867e-06 Force max component initial, final = 0.240903 2.64109e-06 Final line search alpha, max atom move = 1 2.64109e-06 Iterations, force evaluations = 469 937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67135 | 0.67135 | 0.67135 | 0.0 | 80.94 Neigh | 0.030161 | 0.030161 | 0.030161 | 0.0 | 3.64 Comm | 0.025827 | 0.025827 | 0.025827 | 0.0 | 3.11 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.06 Other | | 0.1015 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59678 ave 59678 max 59678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59678 Ave neighs/atom = 514.466 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 : 1260399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260399 -22.96291 -22.96291 72.433654 -15.194094 10.789098 221.70596 -22.96291 0 1260400 -22.96299 -22.96299 -48.087593 -58.652245 -50.432321 -35.178213 -22.96299 0 1260500 -22.964333 -22.964333 2.0415965 1.4932075 1.7893449 2.842237 -22.964333 0 1260600 -22.964343 -22.964343 -0.0039525029 -0.24362302 0.038454564 0.19331094 -22.964343 0 1260700 -22.964343 -22.964343 0.029188359 0.19553278 -0.19880707 0.09083937 -22.964343 0 1260800 -22.964343 -22.964343 -0.033964106 -0.072162986 0.014198194 -0.043927526 -22.964343 0 1260900 -22.964343 -22.964343 0.00055136621 -0.0031790348 0.0077261109 -0.0028929775 -22.964343 0 1261000 -22.964343 -22.964343 0.0035411857 -7.6175428e-05 0.0076830711 0.0030166615 -22.964343 0 1261068 -22.964343 -22.964343 0.0020949332 0.00024467726 0.0044186403 0.0016214821 -22.964343 0 Loop time of 1.47644 on 1 procs for 669 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 = -22.9629096909 -22.9643432532 -22.9643432532 Force two-norm initial, final = 0.240188 5.58015e-06 Force max component initial, final = 0.229783 4.58154e-06 Final line search alpha, max atom move = 1 4.58154e-06 Iterations, force evaluations = 669 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2572 | 1.2572 | 1.2572 | 0.0 | 85.15 Neigh | 0.055089 | 0.055089 | 0.055089 | 0.0 | 3.73 Comm | 0.041873 | 0.041873 | 0.041873 | 0.0 | 2.84 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.05 Other | | 0.1213 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59670 ave 59670 max 59670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59670 Ave neighs/atom = 514.397 Neighbor list builds = 29 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 : 1261068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261068 -22.951289 -22.951289 65.26163 -15.141195 10.095888 200.8302 -22.951289 0 1261100 -22.952375 -22.952375 1.2976239 1.0562546 0.57276593 2.2638514 -22.952375 0 1261200 -22.952452 -22.952452 0.25203198 0.45891651 0.47477688 -0.17759745 -22.952452 0 1261300 -22.952452 -22.952452 0.068701434 -0.074564007 0.25748706 0.023181246 -22.952452 0 1261400 -22.952452 -22.952452 0.032972065 0.034440763 0.019917285 0.044558147 -22.952452 0 1261500 -22.952452 -22.952452 -0.0034706818 -0.0016278466 -0.0077147828 -0.001069416 -22.952452 0 1261600 -22.952452 -22.952452 -0.00032368306 0.0028471432 -0.0051076618 0.0012894694 -22.952452 0 1261700 -22.952452 -22.952452 0.0005417271 0.0013779884 -0.00054251473 0.00078970763 -22.952452 0 1261739 -22.952452 -22.952452 -0.00089330996 -0.0024303959 -0.00062790069 0.00037836673 -22.952452 0 Loop time of 1.20955 on 1 procs for 671 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 = -22.951288788 -22.9524523452 -22.9524523452 Force two-norm initial, final = 0.217512 2.69146e-06 Force max component initial, final = 0.208246 2.52143e-06 Final line search alpha, max atom move = 1 2.52143e-06 Iterations, force evaluations = 671 1341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0175 | 1.0175 | 1.0175 | 0.0 | 84.12 Neigh | 0.025491 | 0.025491 | 0.025491 | 0.0 | 2.11 Comm | 0.041577 | 0.041577 | 0.041577 | 0.0 | 3.44 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.07 Other | | 0.124 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59638 ave 59638 max 59638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59638 Ave neighs/atom = 514.121 Neighbor list builds = 25 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 : 1261739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261739 -22.941444 -22.941444 56.287188 -14.616914 9.5386096 173.93987 -22.941444 0 1261800 -22.942297 -22.942297 -2.9768141 1.9289727 -9.5712762 -1.2881387 -22.942297 0 1261900 -22.942313 -22.942313 -0.48993091 0.80032494 -0.094138731 -2.1759789 -22.942313 0 1262000 -22.942314 -22.942314 -0.74231096 -0.42654975 -0.47598773 -1.3243954 -22.942314 0 1262100 -22.942315 -22.942315 -0.075323889 -0.2232886 -0.040042263 0.037359192 -22.942315 0 1262200 -22.942315 -22.942315 0.0080100491 0.0043884507 0.011275221 0.0083664758 -22.942315 0 1262300 -22.942315 -22.942315 -0.0020776676 -0.0035666818 -0.0088797023 0.0062133814 -22.942315 0 1262400 -22.942315 -22.942315 -0.0021366191 0.00079815667 -0.0024229194 -0.0047850945 -22.942315 0 1262500 -22.942315 -22.942315 0.00062393437 0.0031748321 -0.0010830807 -0.00021994824 -22.942315 0 1262562 -22.942315 -22.942315 -0.00025313971 0.00082824369 -0.00097366483 -0.00061399799 -22.942315 0 Loop time of 1.64287 on 1 procs for 823 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 = -22.9414438744 -22.9423145822 -22.9423145822 Force two-norm initial, final = 0.188412 1.51534e-06 Force max component initial, final = 0.180441 1.01041e-06 Final line search alpha, max atom move = 1 1.01041e-06 Iterations, force evaluations = 823 1643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3379 | 1.3379 | 1.3379 | 0.0 | 81.44 Neigh | 0.041399 | 0.041399 | 0.041399 | 0.0 | 2.52 Comm | 0.067484 | 0.067484 | 0.067484 | 0.0 | 4.11 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.06 Other | | 0.1949 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59630 ave 59630 max 59630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59630 Ave neighs/atom = 514.052 Neighbor list builds = 33 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 : 1262562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262562 -22.933407 -22.933407 45.470574 -13.159987 7.2428048 142.3289 -22.933407 0 1262600 -22.933978 -22.933978 0.26133876 3.2206487 1.1111876 -3.5478201 -22.933978 0 1262700 -22.934001 -22.934001 -0.028858555 -0.0036359511 0.012662937 -0.095602652 -22.934001 0 1262800 -22.934002 -22.934002 0.0055024948 -0.058229164 0.041957461 0.032779187 -22.934002 0 1262900 -22.934002 -22.934002 2.2054226e-05 -3.7465371e-05 -1.6961496e-05 0.00012058954 -22.934002 0 1262904 -22.934002 -22.934002 2.447674e-05 0.00018796073 4.3783503e-05 -0.00015831401 -22.934002 0 Loop time of 0.57505 on 1 procs for 342 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 = -22.933407355 -22.9340015729 -22.9340015729 Force two-norm initial, final = 0.154274 3.67636e-07 Force max component initial, final = 0.147707 1.95134e-07 Final line search alpha, max atom move = 1 1.95134e-07 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45291 | 0.45291 | 0.45291 | 0.0 | 78.76 Neigh | 0.047745 | 0.047745 | 0.047745 | 0.0 | 8.30 Comm | 0.020292 | 0.020292 | 0.020292 | 0.0 | 3.53 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.07 Other | | 0.05362 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 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 : 1262904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262904 -22.927134 -22.927134 35.561757 -10.445952 5.7121473 111.41908 -22.927134 0 1263000 -22.927494 -22.927494 2.2390962 3.1915584 2.9571746 0.56855563 -22.927494 0 1263100 -22.927502 -22.927502 0.76482983 0.32694963 0.77282043 1.1947195 -22.927502 0 1263200 -22.927502 -22.927502 -0.2958838 -0.56726603 -0.15840136 -0.161984 -22.927502 0 1263300 -22.927502 -22.927502 0.035561615 0.022882438 0.027329677 0.056472729 -22.927502 0 1263400 -22.927502 -22.927502 -0.00021515142 0.00053305954 0.00048640865 -0.0016649225 -22.927502 0 1263500 -22.927502 -22.927502 -0.00038716546 -0.00046751217 -0.00046678981 -0.00022719441 -22.927502 0 1263600 -22.927502 -22.927502 5.5157153e-06 -1.0930837e-05 -1.32276e-05 4.0705583e-05 -22.927502 0 1263610 -22.927502 -22.927502 2.6680972e-09 1.0846308e-07 -1.1458955e-07 1.4130767e-08 -22.927502 0 Loop time of 1.10452 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9271341237 -22.9275023763 -22.9275023763 Force two-norm initial, final = 0.120752 4.41034e-09 Force max component initial, final = 0.115667 1.09402e-09 Final line search alpha, max atom move = 0.5 5.4701e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91982 | 0.91982 | 0.91982 | 0.0 | 83.28 Neigh | 0.033839 | 0.033839 | 0.033839 | 0.0 | 3.06 Comm | 0.039579 | 0.039579 | 0.039579 | 0.0 | 3.58 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.07 Other | | 0.1104 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 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 : 1263610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263610 -22.922594 -22.922594 24.960442 -9.2080169 3.743249 80.346095 -22.922594 0 1263700 -22.922785 -22.922785 2.1634302 6.1906201 0.31129949 -0.011628942 -22.922785 0 1263800 -22.922788 -22.922788 -0.070430968 -0.64531994 -0.14596207 0.5799891 -22.922788 0 1263900 -22.922788 -22.922788 -0.0040293474 0.12677693 -0.18352637 0.044661396 -22.922788 0 1264000 -22.922788 -22.922788 -0.0045550755 -0.010497453 0.019547976 -0.022715749 -22.922788 0 1264100 -22.922788 -22.922788 -0.00011835096 0.00081429177 0.0003870477 -0.0015563923 -22.922788 0 1264200 -22.922788 -22.922788 -5.7175101e-05 -8.9829657e-05 -3.1292432e-05 -5.0403215e-05 -22.922788 0 1264300 -22.922788 -22.922788 -4.9505623e-08 6.1086875e-07 -7.8625143e-07 2.686581e-08 -22.922788 0 1264400 -22.922788 -22.922788 9.8580303e-10 1.0473541e-08 8.3782203e-10 -8.3539536e-09 -22.922788 0 1264500 -22.922788 -22.922788 2.2449912e-10 7.9919095e-11 4.9116624e-10 1.0241203e-10 -22.922788 0 1264507 -22.922788 -22.922788 5.6397653e-10 1.0076886e-09 7.1631192e-11 6.1260985e-10 -22.922788 0 Loop time of 1.31504 on 1 procs for 897 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 = -22.9225935862 -22.9227882559 -22.9227882559 Force two-norm initial, final = 0.0872281 1.25891e-12 Force max component initial, final = 0.0834309 1.0466e-12 Final line search alpha, max atom move = 1 1.0466e-12 Iterations, force evaluations = 897 1793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1176 | 1.1176 | 1.1176 | 0.0 | 84.98 Neigh | 0.014977 | 0.014977 | 0.014977 | 0.0 | 1.14 Comm | 0.047044 | 0.047044 | 0.047044 | 0.0 | 3.58 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.07 Other | | 0.1343 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59504 ave 59504 max 59504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59504 Ave neighs/atom = 512.966 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 : 1264507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264507 -22.91974 -22.91974 16.292972 -5.3002532 2.8921943 51.286974 -22.91974 0 1264600 -22.919819 -22.919819 0.44825122 0.55061342 0.66051853 0.13362172 -22.919819 0 1264700 -22.919819 -22.919819 0.060028106 0.25758826 0.018823738 -0.096327677 -22.919819 0 1264800 -22.919819 -22.919819 -0.072053499 -0.0059524247 -0.016291075 -0.193917 -22.919819 0 1264900 -22.919819 -22.919819 0.13953586 0.068542096 0.19008051 0.15998499 -22.919819 0 1265000 -22.919819 -22.919819 0.00017889492 0.0001370525 0.00016634216 0.00023329012 -22.919819 0 1265100 -22.919819 -22.919819 2.3055069e-05 4.7975867e-05 3.7555736e-05 -1.6366396e-05 -22.919819 0 1265200 -22.919819 -22.919819 -1.4338034e-05 9.400408e-06 -1.3735401e-05 -3.867911e-05 -22.919819 0 1265221 -22.919819 -22.919819 -1.0883441e-06 -1.0344023e-06 -1.1340296e-06 -1.0966005e-06 -22.919819 0 Loop time of 1.15486 on 1 procs for 714 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9197402914 -22.9198190362 -22.9198190362 Force two-norm initial, final = 0.055573 4.87161e-09 Force max component initial, final = 0.0532662 1.24216e-09 Final line search alpha, max atom move = 0.5 6.21082e-10 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99754 | 0.99754 | 0.99754 | 0.0 | 86.38 Neigh | 0.0063288 | 0.0063288 | 0.0063288 | 0.0 | 0.55 Comm | 0.0382 | 0.0382 | 0.0382 | 0.0 | 3.31 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.06 Other | | 0.1119 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59504 ave 59504 max 59504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59504 Ave neighs/atom = 512.966 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 : 1265221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265221 -22.918554 -22.918554 7.2027399 -0.97088398 1.1305726 21.448531 -22.918554 0 1265300 -22.918568 -22.918568 -0.66865602 -0.68801084 -0.8568738 -0.46108342 -22.918568 0 1265400 -22.918568 -22.918568 0.00072667193 0.0015104801 0.00079468323 -0.0001251475 -22.918568 0 1265500 -22.918568 -22.918568 0.00017075476 0.00010973739 0.00028887059 0.00011365629 -22.918568 0 1265600 -22.918568 -22.918568 -9.2975312e-08 1.1847903e-05 -5.7905998e-06 -6.3362287e-06 -22.918568 0 1265699 -22.918568 -22.918568 -2.1733506e-07 -3.2749955e-07 -9.4674054e-08 -2.2983157e-07 -22.918568 0 Loop time of 0.782441 on 1 procs for 478 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 = -22.9185541894 -22.9185683416 -22.9185683416 Force two-norm initial, final = 0.023153 4.4342e-10 Force max component initial, final = 0.022279 3.40199e-10 Final line search alpha, max atom move = 1 3.40199e-10 Iterations, force evaluations = 478 955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67527 | 0.67527 | 0.67527 | 0.0 | 86.30 Neigh | 0.0083792 | 0.0083792 | 0.0083792 | 0.0 | 1.07 Comm | 0.025307 | 0.025307 | 0.025307 | 0.0 | 3.23 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.06 Other | | 0.0729 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59464 ave 59464 max 59464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59464 Ave neighs/atom = 512.621 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 : 1265699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265699 -22.919018 -22.919018 -2.6836456 0.45432448 -0.54879915 -7.9564622 -22.919018 0 1265700 -22.919018 -22.919018 1.1722432 1.9043676 1.5370231 0.075339033 -22.919018 0 1265800 -22.91902 -22.91902 0.13761987 0.23243486 0.10094698 0.079477772 -22.91902 0 1265900 -22.91902 -22.91902 0.033505206 0.034859822 0.029336969 0.036318826 -22.91902 0 1266000 -22.91902 -22.91902 0.0034578709 0.0023686935 0.004278311 0.0037266081 -22.91902 0 1266100 -22.91902 -22.91902 -1.2297894e-06 1.4251741e-05 -8.5034619e-06 -9.437647e-06 -22.91902 0 1266200 -22.91902 -22.91902 -1.685106e-07 1.3637519e-07 -1.4745339e-07 -4.9445359e-07 -22.91902 0 1266272 -22.91902 -22.91902 1.9928213e-09 3.1361375e-11 4.8719846e-09 1.0751178e-09 -22.91902 0 Loop time of 0.868647 on 1 procs for 573 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 = -22.9190178249 -22.9190196224 -22.9190196224 Force two-norm initial, final = 0.008564 1.85355e-11 Force max component initial, final = 0.00826499 5.06081e-12 Final line search alpha, max atom move = 1 5.06081e-12 Iterations, force evaluations = 573 1145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7432 | 0.7432 | 0.7432 | 0.0 | 85.56 Neigh | 0.0018902 | 0.0018902 | 0.0018902 | 0.0 | 0.22 Comm | 0.03089 | 0.03089 | 0.03089 | 0.0 | 3.56 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.07 Other | | 0.09192 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59480 ave 59480 max 59480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59480 Ave neighs/atom = 512.759 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266272 -22.921143 -22.921143 -10.74245 4.0398332 -1.3595611 -34.907623 -22.921143 0 1266300 -22.92118 -22.92118 1.1667661 -0.95742621 6.4918936 -2.0341692 -22.92118 0 1266400 -22.921182 -22.921182 0.26340599 0.086387167 0.25029791 0.45353291 -22.921182 0 1266500 -22.921182 -22.921182 0.035134812 0.20588471 -0.13639432 0.035914053 -22.921182 0 1266600 -22.921182 -22.921182 -0.03162528 -0.022297139 -0.02810934 -0.044469363 -22.921182 0 1266700 -22.921182 -22.921182 0.00047449372 0.0088219021 0.0008423527 -0.0082407737 -22.921182 0 1266800 -22.921182 -22.921182 -0.00052996257 -0.00015114582 -0.0019940887 0.0005553468 -22.921182 0 1266900 -22.921182 -22.921182 0.0004792178 0.0011872897 0.00041849339 -0.00016812965 -22.921182 0 1267000 -22.921182 -22.921182 9.3502811e-05 -3.1098026e-05 -2.3466257e-05 0.00033507271 -22.921182 0 1267086 -22.921182 -22.921182 -4.9921872e-05 0.0001188459 -0.00013038667 -0.00013822484 -22.921182 0 Loop time of 1.18782 on 1 procs for 814 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 = -22.9211428385 -22.9211822273 -22.9211822273 Force two-norm initial, final = 0.0378844 2.42484e-07 Force max component initial, final = 0.0362605 1.43582e-07 Final line search alpha, max atom move = 1 1.43582e-07 Iterations, force evaluations = 814 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0137 | 1.0137 | 1.0137 | 0.0 | 85.34 Neigh | 0.0074353 | 0.0074353 | 0.0074353 | 0.0 | 0.63 Comm | 0.042308 | 0.042308 | 0.042308 | 0.0 | 3.56 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.07 Other | | 0.1234 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59512 ave 59512 max 59512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59512 Ave neighs/atom = 513.034 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 : 1267086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267086 -22.924937 -22.924937 -19.492801 6.7652008 -3.0909582 -62.152647 -22.924937 0 1267100 -22.92504 -22.92504 -3.0272345 -0.98423028 -14.900822 6.8033485 -22.92504 0 1267200 -22.925064 -22.925064 0.2556546 0.30733375 0.29262795 0.16700211 -22.925064 0 1267300 -22.925064 -22.925064 -0.029017749 0.068642745 -0.1607719 0.0050759051 -22.925064 0 1267400 -22.925064 -22.925064 -0.025367979 -0.048848642 -0.011422555 -0.015832741 -22.925064 0 1267500 -22.925064 -22.925064 0.0056519752 0.002841049 0.0087751267 0.0053397498 -22.925064 0 1267600 -22.925064 -22.925064 0.00023745472 0.0018327884 -0.00058286982 -0.00053755442 -22.925064 0 1267681 -22.925064 -22.925064 -6.0414719e-05 0.00019157563 -9.5085237e-05 -0.00027773455 -22.925064 0 Loop time of 0.898316 on 1 procs for 595 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 = -22.9249374444 -22.9250641159 -22.9250641159 Force two-norm initial, final = 0.0674189 3.67769e-07 Force max component initial, final = 0.0645558 2.88474e-07 Final line search alpha, max atom move = 1 2.88474e-07 Iterations, force evaluations = 595 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75617 | 0.75617 | 0.75617 | 0.0 | 84.18 Neigh | 0.016613 | 0.016613 | 0.016613 | 0.0 | 1.85 Comm | 0.032086 | 0.032086 | 0.032086 | 0.0 | 3.57 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.07 Other | | 0.09264 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59600 ave 59600 max 59600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59600 Ave neighs/atom = 513.793 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 : 1267681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267681 -22.930443 -22.930443 -28.097566 8.4496717 -4.2622065 -88.480162 -22.930443 0 1267700 -22.930665 -22.930665 -0.95517526 -1.318268 -2.9377765 1.3905187 -22.930665 0 1267800 -22.930704 -22.930704 0.85079406 0.35617064 1.393824 0.80238759 -22.930704 0 1267900 -22.930705 -22.930705 -0.0039654058 0.015512269 -0.042590301 0.015181814 -22.930705 0 1268000 -22.930705 -22.930705 3.7648612e-05 -0.0001911094 0.00030417617 -1.2093246e-07 -22.930705 0 1268100 -22.930705 -22.930705 3.8723636e-06 2.2721792e-05 1.0877885e-05 -2.1982586e-05 -22.930705 0 1268200 -22.930705 -22.930705 4.4192488e-06 -1.9571465e-05 4.8653654e-05 -1.5824442e-05 -22.930705 0 1268300 -22.930705 -22.930705 -1.7697397e-07 1.6507535e-05 6.2718582e-06 -2.3310315e-05 -22.930705 0 1268394 -22.930705 -22.930705 1.037422e-08 -8.4507035e-09 4.6683495e-08 -7.1101321e-09 -22.930705 0 Loop time of 1.15167 on 1 procs for 713 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9304427542 -22.9307048536 -22.9307048536 Force two-norm initial, final = 0.0958642 2.92665e-09 Force max component initial, final = 0.0918868 5.69806e-10 Final line search alpha, max atom move = 0.5 2.84903e-10 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98694 | 0.98694 | 0.98694 | 0.0 | 85.70 Neigh | 0.016778 | 0.016778 | 0.016778 | 0.0 | 1.46 Comm | 0.038065 | 0.038065 | 0.038065 | 0.0 | 3.31 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.06 Other | | 0.109 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 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 : 1268394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268394 -22.937702 -22.937702 -36.350637 10.499144 -5.6920849 -113.85897 -22.937702 0 1268400 -22.938001 -22.938001 -11.479854 -5.4173636 -27.226269 -1.7959306 -22.938001 0 1268500 -22.938143 -22.938143 1.2201021 0.20699497 0.5473032 2.9060081 -22.938143 0 1268600 -22.938146 -22.938146 0.019921618 0.041053445 -0.050288133 0.068999542 -22.938146 0 1268700 -22.938146 -22.938146 0.04072007 0.021394569 0.09902376 0.0017418815 -22.938146 0 1268800 -22.938146 -22.938146 -0.0013042501 -0.0019332626 -0.00094843978 -0.001031048 -22.938146 0 1268900 -22.938146 -22.938146 3.5926255e-05 -0.00032814345 -0.00017830815 0.00061423036 -22.938146 0 1269000 -22.938146 -22.938146 1.2576505e-05 2.2644482e-05 8.1187555e-06 6.966278e-06 -22.938146 0 1269100 -22.938146 -22.938146 -2.0448315e-08 -9.4805737e-07 5.4038698e-07 3.4632545e-07 -22.938146 0 Loop time of 1.15248 on 1 procs for 706 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9377021085 -22.9381455378 -22.9381455378 Force two-norm initial, final = 0.12336 6.71619e-09 Force max component initial, final = 0.118216 1.52193e-09 Final line search alpha, max atom move = 0.5 7.60966e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97225 | 0.97225 | 0.97225 | 0.0 | 84.36 Neigh | 0.026413 | 0.026413 | 0.026413 | 0.0 | 2.29 Comm | 0.039704 | 0.039704 | 0.039704 | 0.0 | 3.45 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.07 Other | | 0.1132 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 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 : 1269100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269100 -22.946743 -22.946743 -44.861057 11.649607 -7.5346928 -138.69809 -22.946743 0 1269200 -22.947407 -22.947407 4.9258816 5.0336908 3.5225164 6.2214377 -22.947407 0 1269300 -22.94741 -22.94741 0.86979261 1.2805505 0.38494696 0.94388041 -22.94741 0 1269400 -22.947411 -22.947411 0.17711062 0.094428367 0.47505585 -0.038152351 -22.947411 0 1269500 -22.947411 -22.947411 0.0079746551 0.23940167 0.035470763 -0.25094846 -22.947411 0 1269600 -22.947411 -22.947411 -0.078899557 -0.018160329 -0.085501596 -0.13303675 -22.947411 0 1269700 -22.947411 -22.947411 0.0015986997 0.029650552 0.0076871031 -0.032541556 -22.947411 0 1269800 -22.947411 -22.947411 0.0053514489 0.005327514 0.0093626206 0.0013642122 -22.947411 0 1269806 -22.947411 -22.947411 5.783491e-07 -0.00032676836 -0.0004610974 0.0007896008 -22.947411 0 Loop time of 1.22164 on 1 procs for 706 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9467434252 -22.9474112671 -22.9474112671 Force two-norm initial, final = 0.150184 2.52562e-06 Force max component initial, final = 0.143963 8.19578e-07 Final line search alpha, max atom move = 0.5 4.09789e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0146 | 1.0146 | 1.0146 | 0.0 | 83.05 Neigh | 0.033126 | 0.033126 | 0.033126 | 0.0 | 2.71 Comm | 0.038203 | 0.038203 | 0.038203 | 0.0 | 3.13 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.06 Other | | 0.1349 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 1269806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269806 -22.957561 -22.957561 -52.693622 12.266415 -8.6586424 -161.68864 -22.957561 0 1269900 -22.958478 -22.958478 -1.2972304 -1.4732892 -1.4157031 -1.0026989 -22.958478 0 1270000 -22.958479 -22.958479 -0.63282217 -1.4646747 -0.60008493 0.16629311 -22.958479 0 1270100 -22.95848 -22.95848 0.092008357 0.0117393 -0.015745181 0.28003095 -22.95848 0 1270200 -22.95848 -22.95848 0.012816121 0.04407579 -0.00094644299 -0.0046809841 -22.95848 0 1270300 -22.95848 -22.95848 0.017022461 0.0089916152 0.024792266 0.017283502 -22.95848 0 1270400 -22.95848 -22.95848 5.1274336e-06 0.00042649908 -0.00084489569 0.0004337789 -22.95848 0 1270500 -22.95848 -22.95848 -7.6285564e-05 -0.00019495593 -0.0001237425 8.9841737e-05 -22.95848 0 1270512 -22.95848 -22.95848 -1.6657516e-08 1.3056849e-06 -8.235927e-07 -5.3206471e-07 -22.95848 0 Loop time of 1.08042 on 1 procs for 706 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9575607528 -22.9584799593 -22.9584799593 Force two-norm initial, final = 0.17495 2.54549e-08 Force max component initial, final = 0.167765 5.0225e-09 Final line search alpha, max atom move = 0.5 2.51125e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89553 | 0.89553 | 0.89553 | 0.0 | 82.89 Neigh | 0.037024 | 0.037024 | 0.037024 | 0.0 | 3.43 Comm | 0.039253 | 0.039253 | 0.039253 | 0.0 | 3.63 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.07 Other | | 0.1077 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 1270512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270512 -22.970021 -22.970021 -58.602154 11.812365 -9.329027 -178.2898 -22.970021 0 1270600 -22.971179 -22.971179 0.028840305 -1.2809488 0.3016842 1.0657855 -22.971179 0 1270700 -22.971185 -22.971185 0.28215696 0.70311362 0.16376225 -0.020404975 -22.971185 0 1270800 -22.971186 -22.971186 0.017668549 0.0062676452 -0.01634188 0.063079882 -22.971186 0 1270900 -22.971186 -22.971186 -0.06103759 -0.061557214 -0.16885103 0.047295473 -22.971186 0 1271000 -22.971186 -22.971186 -0.0012047186 -0.001644058 -0.0026379468 0.00066784897 -22.971186 0 1271100 -22.971186 -22.971186 -4.1927995e-06 -3.9472421e-06 -8.1262207e-06 -5.0493569e-07 -22.971186 0 1271200 -22.971186 -22.971186 -4.05393e-07 1.4741655e-06 -2.1334212e-06 -5.5692322e-07 -22.971186 0 1271300 -22.971186 -22.971186 -7.7709228e-07 -1.4043894e-06 -9.5813632e-07 3.1248898e-08 -22.971186 0 1271400 -22.971186 -22.971186 9.0424572e-10 6.8637661e-09 -1.1491531e-08 7.3405021e-09 -22.971186 0 1271500 -22.971186 -22.971186 1.8324818e-09 -2.3402229e-09 3.9800545e-09 3.8576139e-09 -22.971186 0 1271516 -22.971186 -22.971186 8.4115843e-11 3.4521782e-11 1.1620557e-10 1.0162018e-10 -22.971186 0 Loop time of 1.87783 on 1 procs for 1004 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 = -22.9700207063 -22.9711856598 -22.9711856598 Force two-norm initial, final = 0.19299 5.54723e-13 Force max component initial, final = 0.184913 1.37318e-13 Final line search alpha, max atom move = 1 1.37318e-13 Iterations, force evaluations = 1004 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5522 | 1.5522 | 1.5522 | 0.0 | 82.66 Neigh | 0.06022 | 0.06022 | 0.06022 | 0.0 | 3.21 Comm | 0.055699 | 0.055699 | 0.055699 | 0.0 | 2.97 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.02 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.06 Other | | 0.2084 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 1271516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271516 -22.983788 -22.983788 -62.455074 10.926331 -9.0356464 -189.25591 -22.983788 0 1271600 -22.985114 -22.985114 -1.9313635 -4.3471268 0.25867947 -1.7056431 -22.985114 0 1271700 -22.985131 -22.985131 0.069314048 -0.0071153423 0.14486335 0.070194138 -22.985131 0 1271800 -22.985131 -22.985131 0.0022264354 0.0026290829 0.003564213 0.00048601016 -22.985131 0 1271833 -22.985131 -22.985131 -0.0027009552 -0.00035510357 -0.0091971022 0.0014493402 -22.985131 0 Loop time of 0.598399 on 1 procs for 317 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 = -22.9837879437 -22.9851307586 -22.9851307586 Force two-norm initial, final = 0.204884 9.69716e-06 Force max component initial, final = 0.196196 9.53037e-06 Final line search alpha, max atom move = 1 9.53037e-06 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48342 | 0.48342 | 0.48342 | 0.0 | 80.79 Neigh | 0.033323 | 0.033323 | 0.033323 | 0.0 | 5.57 Comm | 0.029891 | 0.029891 | 0.029891 | 0.0 | 5.00 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.06 Other | | 0.05135 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 1271833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271833 -22.998125 -22.998125 -63.999281 7.282346 -7.9763003 -191.30389 -22.998125 0 1271900 -22.999496 -22.999496 0.66618862 -0.71380747 -2.417455 5.1298283 -22.999496 0 1272000 -22.999517 -22.999517 0.23238847 0.21669973 -0.048970852 0.52943653 -22.999517 0 1272100 -22.999517 -22.999517 0.23340483 0.20750992 0.58072676 -0.088022183 -22.999517 0 1272200 -22.999517 -22.999517 -0.0016228955 0.10491409 -0.07199904 -0.03778374 -22.999517 0 1272300 -22.999518 -22.999518 -0.10662995 -0.20117966 0.11088607 -0.22959626 -22.999518 0 1272400 -22.999518 -22.999518 0.00056982906 -0.0078305428 0.001537611 0.0080024189 -22.999518 0 1272500 -22.999518 -22.999518 0.00061633703 0.0030243482 0.00029794736 -0.0014732845 -22.999518 0 1272505 -22.999518 -22.999518 -0.00048319222 0.00026887214 -0.0024046116 0.0006861628 -22.999518 0 Loop time of 1.12285 on 1 procs for 672 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 = -22.9981250425 -22.9995175833 -22.9995175833 Force two-norm initial, final = 0.206931 4.01836e-06 Force max component initial, final = 0.198224 2.49056e-06 Final line search alpha, max atom move = 1 2.49056e-06 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89282 | 0.89282 | 0.89282 | 0.0 | 79.51 Neigh | 0.080922 | 0.080922 | 0.080922 | 0.0 | 7.21 Comm | 0.03878 | 0.03878 | 0.03878 | 0.0 | 3.45 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.06 Other | | 0.1094 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 1272505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272505 -23.011807 -23.011807 -58.946452 3.4825383 -4.6821443 -175.63975 -23.011807 0 1272600 -23.012988 -23.012988 0.72243753 1.6625471 0.48643501 0.018330444 -23.012988 0 1272700 -23.012998 -23.012998 0.14910965 0.018061167 0.28815734 0.14111043 -23.012998 0 1272800 -23.012998 -23.012998 -0.017812246 -0.061602525 -0.00013712555 0.0083029129 -23.012998 0 1272900 -23.012998 -23.012998 0.0035757254 0.0013532498 0.0012676452 0.0081062812 -23.012998 0 1273000 -23.012998 -23.012998 -0.019960418 -0.020804342 -0.014250735 -0.024826179 -23.012998 0 1273100 -23.012998 -23.012998 0.001375518 0.0029859811 0.0077253427 -0.0065847698 -23.012998 0 1273200 -23.012998 -23.012998 0.001254678 -0.00011728709 0.0025505779 0.0013307431 -23.012998 0 1273300 -23.012998 -23.012998 -0.00033477078 0.0012184402 -0.001397387 -0.00082536561 -23.012998 0 1273400 -23.012998 -23.012998 -2.3448117e-05 -8.4213805e-05 1.921719e-05 -5.3477373e-06 -23.012998 0 1273500 -23.012998 -23.012998 7.8130073e-06 9.3956338e-06 7.044341e-06 6.9990473e-06 -23.012998 0 1273562 -23.012998 -23.012998 -3.3113381e-09 2.9971185e-09 -1.0892923e-08 -2.03821e-09 -23.012998 0 Loop time of 1.60348 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0118074658 -23.012998241 -23.012998241 Force two-norm initial, final = 0.189999 3.80009e-10 Force max component initial, final = 0.181906 8.71831e-11 Final line search alpha, max atom move = 0.5 4.35916e-11 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3322 | 1.3322 | 1.3322 | 0.0 | 83.08 Neigh | 0.046175 | 0.046175 | 0.046175 | 0.0 | 2.88 Comm | 0.05837 | 0.05837 | 0.05837 | 0.0 | 3.64 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 0.07 Other | | 0.1654 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 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 : 1273562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273562 -23.02295 -23.02295 -47.852404 -2.7193862 -1.2562293 -139.5816 -23.02295 0 1273600 -23.023661 -23.023661 2.6963713 9.3635868 7.8463345 -9.1208074 -23.023661 0 1273700 -23.023693 -23.023693 1.0567073 2.592731 0.28407868 0.29331205 -23.023693 0 1273800 -23.023694 -23.023694 -0.11530095 -0.39861928 0.083995924 -0.031279492 -23.023694 0 1273900 -23.023694 -23.023694 -0.014394702 0.02061871 -0.023578805 -0.04022401 -23.023694 0 1274000 -23.023694 -23.023694 0.0014081528 0.0023130846 0.00034344104 0.001567933 -23.023694 0 1274100 -23.023694 -23.023694 -0.00010400927 -0.0009693552 0.00079016873 -0.00013284133 -23.023694 0 1274200 -23.023694 -23.023694 -0.00029554233 -0.00028741934 -0.00028795436 -0.00031125329 -23.023694 0 1274300 -23.023694 -23.023694 -0.00058575761 -0.00078821514 -0.00014542919 -0.00082362851 -23.023694 0 1274400 -23.023694 -23.023694 3.2940176e-06 -6.0949949e-06 2.8521802e-07 1.569183e-05 -23.023694 0 1274500 -23.023694 -23.023694 2.6319188e-05 6.4081619e-05 2.8731336e-05 -1.385539e-05 -23.023694 0 1274600 -23.023694 -23.023694 -3.0892506e-06 -2.4362194e-06 -1.1764505e-06 -5.6550819e-06 -23.023694 0 1274613 -23.023694 -23.023694 -4.814358e-06 -6.7497031e-06 -1.0261463e-05 2.5680925e-06 -23.023694 0 Loop time of 1.57525 on 1 procs for 1051 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 = -23.0229501517 -23.0236943711 -23.0236943711 Force two-norm initial, final = 0.150999 1.34275e-08 Force max component initial, final = 0.1445 1.06199e-08 Final line search alpha, max atom move = 1 1.06199e-08 Iterations, force evaluations = 1051 2099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.32 | 1.32 | 1.32 | 0.0 | 83.79 Neigh | 0.034029 | 0.034029 | 0.034029 | 0.0 | 2.16 Comm | 0.056989 | 0.056989 | 0.056989 | 0.0 | 3.62 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.02 Modify | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 0.07 Other | | 0.1629 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 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 : 1274613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274613 -23.029371 -23.029371 -27.384779 -9.4734 5.4287137 -78.109652 -23.029371 0 1274700 -23.029597 -23.029597 1.5051624 2.9464724 0.8350626 0.73395223 -23.029597 0 1274800 -23.029598 -23.029598 -0.0344465 -0.1633347 -0.041453705 0.10144891 -23.029598 0 1274900 -23.029598 -23.029598 0.0036312181 -0.011996611 0.043048309 -0.020158043 -23.029598 0 1275000 -23.029598 -23.029598 0.0010853953 -0.0005652424 0.00061371932 0.0032077091 -23.029598 0 1275100 -23.029598 -23.029598 -0.00081643732 -0.00090110044 -0.0012745577 -0.00027365386 -23.029598 0 1275200 -23.029598 -23.029598 -1.1035443e-06 4.3824458e-05 1.4211966e-05 -6.1347056e-05 -23.029598 0 1275300 -23.029598 -23.029598 3.1443982e-05 3.5866059e-05 2.9374025e-05 2.9091862e-05 -23.029598 0 1275400 -23.029598 -23.029598 1.3072652e-06 9.5143597e-07 2.4559527e-06 5.1440693e-07 -23.029598 0 1275494 -23.029598 -23.029598 -3.8770004e-09 -4.6743903e-07 -4.2424964e-08 4.9823299e-07 -23.029598 0 Loop time of 2.20713 on 1 procs for 881 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 = -23.0293708422 -23.0295980498 -23.0295980498 Force two-norm initial, final = 0.0852741 7.54536e-10 Force max component initial, final = 0.0808359 5.15645e-10 Final line search alpha, max atom move = 1 5.15645e-10 Iterations, force evaluations = 881 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9061 | 1.9061 | 1.9061 | 0.0 | 86.36 Neigh | 0.01703 | 0.01703 | 0.01703 | 0.0 | 0.77 Comm | 0.079295 | 0.079295 | 0.079295 | 0.0 | 3.59 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.04 Other | | 0.2035 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 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 : 1275494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275494 -23.029546 -23.029546 -0.38777943 -15.88242 13.548092 1.1709902 -23.029546 0 1275500 -23.029547 -23.029547 -0.011619691 0.20151892 -0.17629075 -0.060087242 -23.029547 0 1275600 -23.029547 -23.029547 -0.0040144264 -0.00061808475 0.00022027952 -0.011645474 -23.029547 0 1275700 -23.029547 -23.029547 7.0344672e-05 0.00027512195 -4.4047028e-05 -2.004091e-05 -23.029547 0 1275800 -23.029547 -23.029547 -6.21305e-08 8.5623757e-07 -1.393268e-06 3.5063898e-07 -23.029547 0 1275900 -23.029547 -23.029547 -9.8675361e-08 -1.0068498e-07 -3.0286987e-07 1.0752878e-07 -23.029547 0 1276000 -23.029547 -23.029547 -2.0920193e-08 -4.151536e-08 2.2557177e-08 -4.3802397e-08 -23.029547 0 1276051 -23.029547 -23.029547 9.3948553e-09 5.0639814e-09 1.4038655e-08 9.0819294e-09 -23.029547 0 Loop time of 1.00319 on 1 procs for 557 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 = -23.0295461335 -23.0295471747 -23.0295471747 Force two-norm initial, final = 0.0216382 1.84318e-11 Force max component initial, final = 0.0164339 1.45252e-11 Final line search alpha, max atom move = 1 1.45252e-11 Iterations, force evaluations = 557 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88896 | 0.88896 | 0.88896 | 0.0 | 88.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028812 | 0.028812 | 0.028812 | 0.0 | 2.87 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.06 Other | | 0.08469 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276051 -23.023737 -23.023737 26.024207 -22.140721 20.62722 79.586122 -23.023737 0 1276100 -23.023955 -23.023955 2.1257392 -1.3838546 7.532043 0.22902935 -23.023955 0 1276200 -23.023959 -23.023959 -0.70698369 -1.0688079 -0.45841776 -0.59372547 -23.023959 0 1276300 -23.023959 -23.023959 -0.0072033474 -0.009074124 -0.019521931 0.0069860132 -23.023959 0 1276400 -23.023959 -23.023959 -0.0056123818 -0.0068705732 -0.00028687127 -0.009679701 -23.023959 0 1276500 -23.023959 -23.023959 8.5081988e-05 0.0001425052 5.1901154e-06 0.00010755064 -23.023959 0 1276600 -23.023959 -23.023959 -6.9839166e-07 -5.605025e-06 -4.9142813e-07 4.0012782e-06 -23.023959 0 1276700 -23.023959 -23.023959 -7.121461e-07 -2.9579034e-06 9.3875241e-07 -1.1728733e-07 -23.023959 0 1276800 -23.023959 -23.023959 -1.2538136e-07 -2.5762752e-07 -2.6176343e-07 1.4324686e-07 -23.023959 0 1276900 -23.023959 -23.023959 -9.2261167e-08 -1.1527886e-07 -1.6217401e-07 6.6936895e-10 -23.023959 0 1277000 -23.023959 -23.023959 -2.6042551e-07 -2.8985465e-07 -2.8283029e-07 -2.0859159e-07 -23.023959 0 1277100 -23.023959 -23.023959 -2.3827438e-08 -3.4887694e-09 -2.6166727e-08 -4.1826816e-08 -23.023959 0 1277108 -23.023959 -23.023959 -8.8311588e-10 4.3010892e-09 -1.1775418e-08 4.8249813e-09 -23.023959 0 Loop time of 1.55596 on 1 procs for 1057 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0237372182 -23.0239589454 -23.0239589454 Force two-norm initial, final = 0.0917302 1.01958e-10 Force max component initial, final = 0.0823493 2.13408e-11 Final line search alpha, max atom move = 0.5 1.06704e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3207 | 1.3207 | 1.3207 | 0.0 | 84.88 Neigh | 0.014927 | 0.014927 | 0.014927 | 0.0 | 0.96 Comm | 0.056104 | 0.056104 | 0.056104 | 0.0 | 3.61 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.02 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.07 Other | | 0.1629 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 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 : 1277108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277108 -23.013842 -23.013842 47.593142 -23.123916 24.994326 140.90901 -23.013842 0 1277200 -23.014484 -23.014484 0.50329311 2.7455577 -2.5358654 1.300187 -23.014484 0 1277300 -23.014492 -23.014492 -0.40442778 -0.75875867 -0.58636229 0.13183764 -23.014492 0 1277400 -23.014492 -23.014492 -0.081622713 -0.15089178 -0.083668219 -0.010308134 -23.014492 0 1277500 -23.014492 -23.014492 0.017361892 0.13394819 -0.025749868 -0.056112647 -23.014492 0 1277600 -23.014492 -23.014492 0.00024302962 -0.0002160132 0.00087135935 7.3742714e-05 -23.014492 0 1277700 -23.014492 -23.014492 9.16752e-07 2.1700672e-06 1.9965671e-06 -1.4163783e-06 -23.014492 0 1277800 -23.014492 -23.014492 -1.3891869e-08 7.980493e-09 -1.6146796e-08 -3.3509305e-08 -23.014492 0 1277900 -23.014492 -23.014492 7.2796772e-09 8.9750315e-09 3.2823681e-09 9.5816319e-09 -23.014492 0 1277904 -23.014492 -23.014492 -3.4509877e-10 -1.5052714e-09 -3.0182914e-09 3.4882665e-09 -23.014492 0 Loop time of 1.3074 on 1 procs for 796 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 = -23.013842085 -23.0144918967 -23.0144918967 Force two-norm initial, final = 0.156488 5.08599e-12 Force max component initial, final = 0.145824 3.6097e-12 Final line search alpha, max atom move = 1 3.6097e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0901 | 1.0901 | 1.0901 | 0.0 | 83.38 Neigh | 0.02311 | 0.02311 | 0.02311 | 0.0 | 1.77 Comm | 0.043782 | 0.043782 | 0.043782 | 0.0 | 3.35 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.07 Other | | 0.1494 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 21 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 : 1277904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277904 -23.002203 -23.002203 58.322444 -25.45592 26.976937 173.44631 -23.002203 0 1278000 -23.003144 -23.003144 3.0061383 2.0953166 0.4300138 6.4930846 -23.003144 0 1278100 -23.003146 -23.003146 0.079805512 0.73576394 -0.80788112 0.31153372 -23.003146 0 1278200 -23.003146 -23.003146 0.068575473 -0.21623111 0.033403978 0.38855355 -23.003146 0 1278300 -23.003146 -23.003146 -0.032698619 0.052823799 -0.11484565 -0.036074011 -23.003146 0 1278400 -23.003146 -23.003146 0.0038785249 -0.0035138611 0.0068602685 0.0082891674 -23.003146 0 1278500 -23.003146 -23.003146 0.00066115159 0.00052359779 0.00099451887 0.00046533812 -23.003146 0 1278600 -23.003146 -23.003146 1.8850182e-05 7.4573804e-05 2.1894991e-05 -3.991825e-05 -23.003146 0 1278610 -23.003146 -23.003146 6.4109913e-08 -2.8650937e-06 4.7849488e-07 2.5789286e-06 -23.003146 0 Loop time of 1.19194 on 1 procs for 706 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0022026816 -23.0031462101 -23.0031462101 Force two-norm initial, final = 0.191481 3.25484e-08 Force max component initial, final = 0.179548 7.2554e-09 Final line search alpha, max atom move = 0.5 3.6277e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99545 | 0.99545 | 0.99545 | 0.0 | 83.52 Neigh | 0.032942 | 0.032942 | 0.032942 | 0.0 | 2.76 Comm | 0.039274 | 0.039274 | 0.039274 | 0.0 | 3.29 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.06 Other | | 0.1234 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 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 : 1278610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278610 -23.011081 -23.011081 -39.155542 -8.0762217 3.5319331 -112.92234 -23.011081 0 1278700 -23.011544 -23.011544 0.25854914 -1.7279763 -2.9981214 5.5017452 -23.011544 0 1278800 -23.011545 -23.011545 0.83093474 1.2228157 0.22421618 1.0457723 -23.011545 0 1278900 -23.011546 -23.011546 -0.33763073 -0.6367732 -0.032676458 -0.34344254 -23.011546 0 1279000 -23.011546 -23.011546 0.029550637 -0.028223306 0.2183636 -0.10148838 -23.011546 0 1279100 -23.011546 -23.011546 -9.008348e-05 -0.00020582572 -0.00010688183 4.2457112e-05 -23.011546 0 1279200 -23.011546 -23.011546 6.3637286e-06 1.6412477e-05 1.8142011e-05 -1.5463303e-05 -23.011546 0 1279300 -23.011546 -23.011546 -5.4681428e-09 -3.3113706e-09 -1.9373768e-08 6.2807098e-09 -23.011546 0 1279319 -23.011546 -23.011546 -1.46807e-10 2.5679243e-09 -5.9333105e-09 2.9249652e-09 -23.011546 0 Loop time of 1.54361 on 1 procs for 709 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 = -23.0110806003 -23.0115460205 -23.0115460205 Force two-norm initial, final = 0.122385 1.83929e-11 Force max component initial, final = 0.116936 6.14231e-12 Final line search alpha, max atom move = 1 6.14231e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2738 | 1.2738 | 1.2738 | 0.0 | 82.52 Neigh | 0.020866 | 0.020866 | 0.020866 | 0.0 | 1.35 Comm | 0.10066 | 0.10066 | 0.10066 | 0.0 | 6.52 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.05 Other | | 0.1474 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 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 : 1279319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279319 -22.999519 -22.999519 57.774842 -27.268796 30.170129 170.42319 -22.999519 0 1279400 -23.00042 -23.00042 -6.1606267 -13.894451 -0.40795153 -4.1794771 -23.00042 0 1279500 -23.000425 -23.000425 0.18808672 0.065744694 -0.018967059 0.51748253 -23.000425 0 1279600 -23.000425 -23.000425 0.067931339 0.45742857 -0.13132667 -0.12230788 -23.000425 0 1279700 -23.000425 -23.000425 0.0042577387 -0.0029390626 0.026027932 -0.010315653 -23.000425 0 1279800 -23.000425 -23.000425 0.0022112286 0.0032855841 0.0095704291 -0.0062223275 -23.000425 0 1279900 -23.000425 -23.000425 6.1536044e-05 0.00018713017 0.00014955639 -0.00015207843 -23.000425 0 1280000 -23.000425 -23.000425 1.4765927e-05 4.6540384e-05 -4.2429782e-06 2.0003764e-06 -23.000425 0 1280025 -23.000425 -23.000425 -1.9043824e-07 4.8207231e-07 8.3423617e-08 -1.1368106e-06 -23.000425 0 Loop time of 1.14417 on 1 procs for 706 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9995192367 -23.0004249057 -23.0004249057 Force two-norm initial, final = 0.18903 3.11645e-08 Force max component initial, final = 0.176434 5.80196e-09 Final line search alpha, max atom move = 0.5 2.90098e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93881 | 0.93881 | 0.93881 | 0.0 | 82.05 Neigh | 0.040956 | 0.040956 | 0.040956 | 0.0 | 3.58 Comm | 0.054666 | 0.054666 | 0.054666 | 0.0 | 4.78 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.06 Other | | 0.1089 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 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 : 1280025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280025 -22.988933 -22.988933 56.939935 -23.913919 26.753985 167.97974 -22.988933 0 1280100 -22.98977 -22.98977 -3.4085801 -7.1305888 6.9891105 -10.084262 -22.98977 0 1280200 -22.989782 -22.989782 0.19277282 0.13917775 0.30301273 0.13612799 -22.989782 0 1280300 -22.989782 -22.989782 0.0081787379 0.0081340476 0.022985159 -0.0065829927 -22.989782 0 1280400 -22.989782 -22.989782 0.0087672095 0.0063757055 0.0074407352 0.012485188 -22.989782 0 1280490 -22.989782 -22.989782 2.0767452e-05 0.00018188498 -9.2508429e-05 -2.7074194e-05 -22.989782 0 Loop time of 0.690614 on 1 procs for 465 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 = -22.988932717 -22.9897823061 -22.9897823061 Force two-norm initial, final = 0.185115 2.19442e-07 Force max component initial, final = 0.173965 1.88453e-07 Final line search alpha, max atom move = 1 1.88453e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56584 | 0.56584 | 0.56584 | 0.0 | 81.93 Neigh | 0.031685 | 0.031685 | 0.031685 | 0.0 | 4.59 Comm | 0.025281 | 0.025281 | 0.025281 | 0.0 | 3.66 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.07 Other | | 0.06724 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 31 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 : 1280490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280490 -22.979677 -22.979677 49.681435 -21.485545 22.674156 147.85569 -22.979677 0 1280500 -22.980211 -22.980211 33.845578 65.187785 17.804066 18.544884 -22.980211 0 1280600 -22.980344 -22.980344 1.161633 1.1570632 1.3496277 0.97820811 -22.980344 0 1280700 -22.980347 -22.980347 0.0018474712 -0.0065575534 -0.0065014368 0.018601404 -22.980347 0 1280800 -22.980347 -22.980347 -0.045947925 -0.061327053 -0.029284138 -0.047232584 -22.980347 0 1280900 -22.980347 -22.980347 0.0090096257 0.017912963 0.0067749575 0.0023409566 -22.980347 0 1281000 -22.980347 -22.980347 -0.00072602105 -0.001942602 -6.0193323e-06 -0.00022944178 -22.980347 0 1281100 -22.980347 -22.980347 5.0428548e-05 -0.0009726323 0.00045675978 0.00066715817 -22.980347 0 1281200 -22.980347 -22.980347 1.6196421e-06 -0.00015193695 -0.00031337594 0.00047017182 -22.980347 0 1281209 -22.980347 -22.980347 1.0989293e-06 2.3555914e-06 2.3321738e-07 7.0797924e-07 -22.980347 0 Loop time of 1.04674 on 1 procs for 719 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9796769744 -22.9803471529 -22.9803471529 Force two-norm initial, final = 0.162975 1.39611e-07 Force max component initial, final = 0.153179 2.79705e-08 Final line search alpha, max atom move = 0.5 1.39853e-08 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87813 | 0.87813 | 0.87813 | 0.0 | 83.89 Neigh | 0.024719 | 0.024719 | 0.024719 | 0.0 | 2.36 Comm | 0.037432 | 0.037432 | 0.037432 | 0.0 | 3.58 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.07 Other | | 0.1055 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 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 : 1281209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281209 -22.972042 -22.972042 41.798481 -16.502395 18.305602 123.59224 -22.972042 0 1281300 -22.97251 -22.97251 -3.7585143 -1.6655912 -5.1818168 -4.4281349 -22.97251 0 1281400 -22.972511 -22.972511 -0.22428057 -0.64976433 -0.47220707 0.4491297 -22.972511 0 1281500 -22.972511 -22.972511 0.12086213 0.074468345 0.2461355 0.041982548 -22.972511 0 1281600 -22.972511 -22.972511 -0.00045633962 0.0016487464 0.0025310399 -0.0055488051 -22.972511 0 1281700 -22.972511 -22.972511 -0.0013511361 -0.0029418274 -0.00074129984 -0.00037028116 -22.972511 0 1281800 -22.972511 -22.972511 -0.00061616945 -0.00031931549 -0.00069590924 -0.00083328361 -22.972511 0 1281900 -22.972511 -22.972511 -3.0851056e-05 -3.7701197e-05 1.5328493e-05 -7.0180464e-05 -22.972511 0 1282000 -22.972511 -22.972511 1.7106611e-05 -2.419098e-06 1.989407e-05 3.384486e-05 -22.972511 0 1282100 -22.972511 -22.972511 6.4831689e-06 4.2337706e-06 4.3583315e-06 1.0857404e-05 -22.972511 0 1282200 -22.972511 -22.972511 1.3512337e-06 1.0182786e-06 1.0745799e-06 1.9608427e-06 -22.972511 0 1282300 -22.972511 -22.972511 1.6263547e-08 -1.9419723e-08 4.2892784e-08 2.531758e-08 -22.972511 0 1282400 -22.972511 -22.972511 9.2334077e-10 7.6530834e-10 3.0287298e-09 -1.0240158e-09 -22.972511 0 1282449 -22.972511 -22.972511 1.802964e-09 6.6488915e-09 -2.1268996e-10 -1.0273094e-09 -22.972511 0 Loop time of 1.8279 on 1 procs for 1240 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 = -22.972042249 -22.9725110332 -22.9725110332 Force two-norm initial, final = 0.135874 7.01377e-12 Force max component initial, final = 0.128083 6.89271e-12 Final line search alpha, max atom move = 1 6.89271e-12 Iterations, force evaluations = 1240 2477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5506 | 1.5506 | 1.5506 | 0.0 | 84.83 Neigh | 0.022986 | 0.022986 | 0.022986 | 0.0 | 1.26 Comm | 0.065338 | 0.065338 | 0.065338 | 0.0 | 3.57 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0013008 | 0.0013008 | 0.0013008 | 0.0 | 0.07 Other | | 0.1874 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 23 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282449 -22.96617 -22.96617 31.775258 -13.555404 13.583607 95.297573 -22.96617 0 1282500 -22.966441 -22.966441 -1.5220318 -2.5470032 -2.2784636 0.25937141 -22.966441 0 1282600 -22.966452 -22.966452 0.45721455 0.34020102 0.92630375 0.10513889 -22.966452 0 1282700 -22.966452 -22.966452 -0.0036814665 0.021920501 0.0018603679 -0.034825268 -22.966452 0 1282800 -22.966452 -22.966452 -0.00088188715 -0.0011135158 -0.00028119452 -0.0012509512 -22.966452 0 1282900 -22.966452 -22.966452 -0.0019278414 -0.0046358365 -0.0033099385 0.002162251 -22.966452 0 1283000 -22.966452 -22.966452 -1.2665186e-05 -3.6564065e-06 -8.2908175e-06 -2.6048334e-05 -22.966452 0 1283100 -22.966452 -22.966452 -9.367044e-07 1.7205023e-07 -2.7199806e-06 -2.6218277e-07 -22.966452 0 1283200 -22.966452 -22.966452 2.7446855e-07 2.2292765e-07 2.1654957e-07 3.8392844e-07 -22.966452 0 1283288 -22.966452 -22.966452 -3.3462009e-08 -1.1513462e-08 -9.3326492e-09 -7.9539915e-08 -22.966452 0 Loop time of 1.34965 on 1 procs for 839 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 = -22.9661701143 -22.9664515922 -22.9664515922 Force two-norm initial, final = 0.104785 8.53334e-11 Force max component initial, final = 0.0987874 8.24517e-11 Final line search alpha, max atom move = 1 8.24517e-11 Iterations, force evaluations = 839 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1416 | 1.1416 | 1.1416 | 0.0 | 84.58 Neigh | 0.027885 | 0.027885 | 0.027885 | 0.0 | 2.07 Comm | 0.046555 | 0.046555 | 0.046555 | 0.0 | 3.45 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.02 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.07 Other | | 0.1325 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 25 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 : 1283288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283288 -22.962115 -22.962115 21.901063 -10.084682 9.4389398 66.348931 -22.962115 0 1283300 -22.962224 -22.962224 -1.66814 -7.9701253 2.0170521 0.9486533 -22.962224 0 1283400 -22.962251 -22.962251 -1.5079067 -1.2127363 -1.6337131 -1.6772707 -22.962251 0 1283500 -22.962251 -22.962251 -0.17116243 0.10736458 -0.32249743 -0.29835445 -22.962251 0 1283600 -22.962251 -22.962251 0.00051462994 0.0091929677 0.003803977 -0.011453055 -22.962251 0 1283700 -22.962251 -22.962251 0.0031356947 0.0029207698 0.0039305868 0.0025557276 -22.962251 0 1283758 -22.962251 -22.962251 -6.7317646e-07 8.2565339e-08 -2.0195016e-07 -1.9001446e-06 -22.962251 0 Loop time of 0.714426 on 1 procs for 470 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9621147994 -22.9622513137 -22.9622513137 Force two-norm initial, final = 0.0729897 4.63394e-09 Force max component initial, final = 0.0687936 1.97014e-09 Final line search alpha, max atom move = 0.5 9.85069e-10 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59282 | 0.59282 | 0.59282 | 0.0 | 82.98 Neigh | 0.021947 | 0.021947 | 0.021947 | 0.0 | 3.07 Comm | 0.025928 | 0.025928 | 0.025928 | 0.0 | 3.63 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.07 Other | | 0.07309 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283758 -22.9599 -22.9599 12.163175 -4.1882803 4.8674563 35.810348 -22.9599 0 1283800 -22.959939 -22.959939 -2.4822936 -2.8609149 -1.865642 -2.7203237 -22.959939 0 1283900 -22.959941 -22.959941 0.025006143 -0.11781681 0.12288502 0.069950217 -22.959941 0 1284000 -22.959941 -22.959941 0.0011429072 -0.00027936272 0.002409028 0.0012990563 -22.959941 0 1284100 -22.959941 -22.959941 0.0016161637 0.0045352258 -0.0036547607 0.0039680261 -22.959941 0 1284130 -22.959941 -22.959941 0.00011957754 0.00016672223 7.5926372e-05 0.00011608401 -22.959941 0 Loop time of 0.584155 on 1 procs for 372 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.959899514 -22.9599409691 -22.9599409691 Force two-norm initial, final = 0.0392452 4.50544e-07 Force max component initial, final = 0.0371354 1.72908e-07 Final line search alpha, max atom move = 0.5 8.64538e-08 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48995 | 0.48995 | 0.48995 | 0.0 | 83.87 Neigh | 0.010618 | 0.010618 | 0.010618 | 0.0 | 1.82 Comm | 0.021313 | 0.021313 | 0.021313 | 0.0 | 3.65 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.07 Other | | 0.06177 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59632 ave 59632 max 59632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59632 Ave neighs/atom = 514.069 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 : 1284130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284130 -22.959517 -22.959517 2.0471248 -1.454049 0.89709517 6.6983283 -22.959517 0 1284200 -22.959519 -22.959519 -0.057903082 -0.26077904 -0.13227535 0.21934514 -22.959519 0 1284300 -22.959519 -22.959519 0.002243581 -0.0082473358 -0.017642388 0.032620467 -22.959519 0 1284400 -22.959519 -22.959519 0.00037372649 -0.0009846328 0.00050132283 0.0016044894 -22.959519 0 1284485 -22.959519 -22.959519 1.4553269e-06 -6.8013542e-06 6.2786058e-06 4.8887291e-06 -22.959519 0 Loop time of 0.518738 on 1 procs for 355 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9595173019 -22.9595187724 -22.9595187724 Force two-norm initial, final = 0.00744761 5.08382e-07 Force max component initial, final = 0.00694679 1.28044e-07 Final line search alpha, max atom move = 0.5 6.40222e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44677 | 0.44677 | 0.44677 | 0.0 | 86.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0182 | 0.0182 | 0.0182 | 0.0 | 3.51 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.07 Other | | 0.05333 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284485 -22.960971 -22.960971 -7.660759 2.9430726 -3.1815264 -22.743823 -22.960971 0 1284500 -22.960984 -22.960984 2.4559252 2.8048486 3.9004057 0.66252136 -22.960984 0 1284600 -22.960986 -22.960986 -0.061317043 0.13618351 0.38713791 -0.70727254 -22.960986 0 1284700 -22.960987 -22.960987 0.017933088 -0.18611915 -0.10732209 0.3472405 -22.960987 0 1284800 -22.960987 -22.960987 -0.012526648 0.085138707 -0.006026072 -0.11669258 -22.960987 0 1284900 -22.960987 -22.960987 0.0095300547 -0.0086445928 -0.0098469014 0.047081658 -22.960987 0 1285000 -22.960987 -22.960987 4.4857165e-07 2.8352268e-06 -2.2195682e-06 7.3005634e-07 -22.960987 0 1285100 -22.960987 -22.960987 8.6459265e-09 4.5049675e-08 2.3262264e-08 -4.237416e-08 -22.960987 0 1285101 -22.960987 -22.960987 -3.834691e-09 2.1103791e-10 -7.7317125e-09 -3.9833984e-09 -22.960987 0 Loop time of 0.924308 on 1 procs for 616 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 = -22.9609707345 -22.9609868825 -22.9609868825 Force two-norm initial, final = 0.0248848 1.11527e-11 Force max component initial, final = 0.0235878 8.01822e-12 Final line search alpha, max atom move = 1 8.01822e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7885 | 0.7885 | 0.7885 | 0.0 | 85.31 Neigh | 0.0056219 | 0.0056219 | 0.0056219 | 0.0 | 0.61 Comm | 0.033127 | 0.033127 | 0.033127 | 0.0 | 3.58 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.08 Other | | 0.09617 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 1285101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285101 -22.964255 -22.964255 -15.986693 8.2941416 -6.7980968 -49.456124 -22.964255 0 1285200 -22.964337 -22.964337 -0.81452045 -0.4935614 -1.4465849 -0.50341501 -22.964337 0 1285300 -22.964337 -22.964337 0.12900445 0.09980124 -0.23871799 0.52593009 -22.964337 0 1285400 -22.964337 -22.964337 0.02500222 0.22179248 -0.33338028 0.18659446 -22.964337 0 1285500 -22.964337 -22.964337 -0.0023987084 -0.011651687 -0.0081799917 0.012635553 -22.964337 0 1285600 -22.964337 -22.964337 -1.1728594e-05 -0.00010037535 -3.8189298e-05 0.00010337887 -22.964337 0 1285700 -22.964337 -22.964337 1.0079503e-05 2.5889486e-05 -2.0857817e-05 2.520684e-05 -22.964337 0 1285800 -22.964337 -22.964337 4.8761831e-07 9.1640686e-07 2.4164999e-07 3.0479806e-07 -22.964337 0 1285900 -22.964337 -22.964337 4.2182474e-08 -5.0213046e-08 4.9353178e-07 -3.1677131e-07 -22.964337 0 1286000 -22.964337 -22.964337 2.9518176e-08 2.8768726e-08 5.5163735e-08 4.6220678e-09 -22.964337 0 1286100 -22.964337 -22.964337 -3.9427192e-09 -6.3724486e-08 3.6561305e-08 1.5335024e-08 -22.964337 0 1286200 -22.964337 -22.964337 5.9027728e-10 2.7379321e-09 3.8298692e-10 -1.3500871e-09 -22.964337 0 1286259 -22.964337 -22.964337 -1.9716006e-11 -8.6220023e-10 -9.4591337e-11 8.9764355e-10 -22.964337 0 Loop time of 2.19147 on 1 procs for 1158 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 = -22.9642553587 -22.9643373945 -22.9643373945 Force two-norm initial, final = 0.0545175 1.41417e-12 Force max component initial, final = 0.0512885 9.3091e-13 Final line search alpha, max atom move = 1 9.3091e-13 Iterations, force evaluations = 1158 2315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8472 | 1.8472 | 1.8472 | 0.0 | 84.29 Neigh | 0.0093408 | 0.0093408 | 0.0093408 | 0.0 | 0.43 Comm | 0.07875 | 0.07875 | 0.07875 | 0.0 | 3.59 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Modify | 0.0012605 | 0.0012605 | 0.0012605 | 0.0 | 0.06 Other | | 0.2546 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 1286259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286259 -22.969358 -22.969358 -25.352138 10.624474 -10.564412 -76.116476 -22.969358 0 1286300 -22.969547 -22.969547 5.9382753 12.434917 5.3118987 0.068010278 -22.969547 0 1286400 -22.969555 -22.969555 0.010484275 0.5439699 -0.25070846 -0.26180861 -22.969555 0 1286500 -22.969555 -22.969555 -0.0043881421 0.0060306802 0.00373545 -0.022930556 -22.969555 0 1286600 -22.969555 -22.969555 -0.0013246067 -0.0015650311 -0.001416 -0.0009927891 -22.969555 0 1286700 -22.969555 -22.969555 -9.1613245e-05 -7.0053313e-05 8.4258246e-06 -0.00021321225 -22.969555 0 1286800 -22.969555 -22.969555 1.5721137e-08 -2.3894246e-08 -7.4403364e-09 7.8497993e-08 -22.969555 0 1286886 -22.969555 -22.969555 2.48204e-10 2.6791619e-10 2.464267e-10 2.302691e-10 -22.969555 0 Loop time of 1.46193 on 1 procs for 627 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 = -22.9693577839 -22.9695554039 -22.9695554039 Force two-norm initial, final = 0.0835932 5.34528e-13 Force max component initial, final = 0.0789273 2.7775e-13 Final line search alpha, max atom move = 1 2.7775e-13 Iterations, force evaluations = 627 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2661 | 1.2661 | 1.2661 | 0.0 | 86.60 Neigh | 0.019832 | 0.019832 | 0.019832 | 0.0 | 1.36 Comm | 0.037144 | 0.037144 | 0.037144 | 0.0 | 2.54 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.05 Other | | 0.138 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 1286886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286886 -22.976247 -22.976247 -33.439505 13.661649 -13.892196 -100.08797 -22.976247 0 1286900 -22.976544 -22.976544 5.8835199 17.217401 25.181355 -24.748196 -22.976544 0 1287000 -22.976599 -22.976599 0.0056707356 0.1496375 -0.036240246 -0.096385046 -22.976599 0 1287100 -22.976599 -22.976599 0.16826254 0.15922123 0.48750758 -0.14194119 -22.976599 0 1287200 -22.976599 -22.976599 -0.0035765486 -0.003905472 -0.0036503417 -0.0031738322 -22.976599 0 1287246 -22.976599 -22.976599 -0.0027150872 -0.0031899094 -0.0022638466 -0.0026915057 -22.976599 0 Loop time of 1.00117 on 1 procs for 360 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 = -22.9762472805 -22.976599057 -22.976599057 Force two-norm initial, final = 0.109943 5.2084e-06 Force max component initial, final = 0.103765 3.30613e-06 Final line search alpha, max atom move = 1 3.30613e-06 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86868 | 0.86868 | 0.86868 | 0.0 | 86.77 Neigh | 0.057555 | 0.057555 | 0.057555 | 0.0 | 5.75 Comm | 0.020166 | 0.020166 | 0.020166 | 0.0 | 2.01 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.04 Other | | 0.05428 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 1287246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287246 -22.984815 -22.984815 -40.786849 17.005345 -17.427243 -121.93865 -22.984815 0 1287300 -22.985337 -22.985337 -6.6394673 -10.654639 -5.13455 -4.129213 -22.985337 0 1287400 -22.985345 -22.985345 -0.099654796 -0.025895144 0.012533926 -0.28560317 -22.985345 0 1287500 -22.985345 -22.985345 -0.05499813 -0.042044236 -0.33864253 0.21569238 -22.985345 0 1287600 -22.985345 -22.985345 -0.019208504 -0.017384843 -0.020891042 -0.019349628 -22.985345 0 1287700 -22.985345 -22.985345 -3.9313623e-05 0.00033993621 -0.00025989312 -0.00019798396 -22.985345 0 1287800 -22.985345 -22.985345 8.7962515e-06 0.00011576273 -0.00015700803 6.7634053e-05 -22.985345 0 1287865 -22.985345 -22.985345 1.6702871e-06 -2.2483813e-05 1.4829878e-05 1.2664796e-05 -22.985345 0 Loop time of 1.72047 on 1 procs for 619 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 = -22.9848146854 -22.9853453693 -22.9853453693 Force two-norm initial, final = 0.134063 3.4566e-08 Force max component initial, final = 0.126387 2.32955e-08 Final line search alpha, max atom move = 1 2.32955e-08 Iterations, force evaluations = 619 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4931 | 1.4931 | 1.4931 | 0.0 | 86.78 Neigh | 0.024091 | 0.024091 | 0.024091 | 0.0 | 1.40 Comm | 0.061055 | 0.061055 | 0.061055 | 0.0 | 3.55 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.04 Other | | 0.1414 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 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 : 1287865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287865 -22.994808 -22.994808 -46.571631 20.364126 -21.285289 -138.79373 -22.994808 0 1287900 -22.995464 -22.995464 -1.2884063 2.3916654 -5.1208397 -1.1360446 -22.995464 0 1288000 -22.99551 -22.99551 -0.66956036 -1.4054123 -0.054732067 -0.54853667 -22.99551 0 1288100 -22.99551 -22.99551 -0.036300746 0.16029343 -0.51369408 0.2444984 -22.99551 0 1288200 -22.99551 -22.99551 0.16448468 0.26209579 0.24774527 -0.016387014 -22.99551 0 1288300 -22.99551 -22.99551 0.017047147 0.024586525 0.013770317 0.012784598 -22.99551 0 1288400 -22.99551 -22.99551 3.2753993e-07 -4.3875851e-05 4.0071379e-05 4.7870913e-06 -22.99551 0 1288500 -22.99551 -22.99551 -2.1603104e-07 -2.840522e-07 -1.6731498e-07 -1.9672594e-07 -22.99551 0 1288535 -22.99551 -22.99551 2.9911566e-07 4.7415717e-07 6.8629613e-07 -2.6310632e-07 -22.99551 0 Loop time of 1.42715 on 1 procs for 670 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 = -22.9948082745 -22.9955099042 -22.9955099042 Force two-norm initial, final = 0.152981 9.11571e-10 Force max component initial, final = 0.143814 7.10915e-10 Final line search alpha, max atom move = 1 7.10915e-10 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2082 | 1.2082 | 1.2082 | 0.0 | 84.66 Neigh | 0.03982 | 0.03982 | 0.03982 | 0.0 | 2.79 Comm | 0.057902 | 0.057902 | 0.057902 | 0.0 | 4.06 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.05 Other | | 0.1203 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 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 : 1288535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288535 -23.005737 -23.005737 -51.211684 21.518215 -24.885006 -150.26826 -23.005737 0 1288600 -23.006525 -23.006525 -10.50211 -11.305968 -11.645022 -8.5553412 -23.006525 0 1288700 -23.006555 -23.006555 1.4218956 2.2016591 0.6288533 1.4351745 -23.006555 0 1288800 -23.006556 -23.006556 -0.45726134 -0.91409506 -0.044742685 -0.41294629 -23.006556 0 1288900 -23.006556 -23.006556 0.034782206 0.056906243 0.050279898 -0.0028395244 -23.006556 0 1289000 -23.006556 -23.006556 -0.021109875 -0.0084963184 -0.038816353 -0.016016954 -23.006556 0 1289100 -23.006556 -23.006556 -7.715493e-05 -0.00011933659 -8.5842541e-05 -2.6285661e-05 -23.006556 0 1289200 -23.006556 -23.006556 -1.1109282e-05 -9.3422893e-05 2.877584e-05 3.1319207e-05 -23.006556 0 1289241 -23.006556 -23.006556 -1.0006326e-08 -1.4369525e-07 1.8775273e-07 -7.4076457e-08 -23.006556 0 Loop time of 1.38324 on 1 procs for 706 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0057371496 -23.006555854 -23.006555854 Force two-norm initial, final = 0.165705 2.12965e-09 Force max component initial, final = 0.155651 5.19811e-10 Final line search alpha, max atom move = 0.5 2.59906e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1685 | 1.1685 | 1.1685 | 0.0 | 84.47 Neigh | 0.045068 | 0.045068 | 0.045068 | 0.0 | 3.26 Comm | 0.043314 | 0.043314 | 0.043314 | 0.0 | 3.13 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.06 Other | | 0.1254 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 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 : 1289241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289241 -23.016689 -23.016689 -48.902249 24.173208 -26.674465 -144.20549 -23.016689 0 1289300 -23.017453 -23.017453 3.0521785 -10.139176 11.604041 7.6916708 -23.017453 0 1289400 -23.017473 -23.017473 0.42747688 0.50228938 0.7590587 0.021082571 -23.017473 0 1289500 -23.017473 -23.017473 -0.2084793 -0.25628676 -0.16462549 -0.20452567 -23.017473 0 1289600 -23.017473 -23.017473 0.00061330598 -0.020163752 0.026099911 -0.0040962401 -23.017473 0 1289663 -23.017473 -23.017473 -1.3800066e-05 4.3639116e-05 -4.3122499e-06 -8.0727066e-05 -23.017473 0 Loop time of 0.789524 on 1 procs for 422 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0166892095 -23.0174734762 -23.0174734762 Force two-norm initial, final = 0.160288 5.97338e-07 Force max component initial, final = 0.149316 1.45408e-07 Final line search alpha, max atom move = 0.5 7.27041e-08 Iterations, force evaluations = 422 843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6268 | 0.6268 | 0.6268 | 0.0 | 79.39 Neigh | 0.033458 | 0.033458 | 0.033458 | 0.0 | 4.24 Comm | 0.026649 | 0.026649 | 0.026649 | 0.0 | 3.38 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.06 Other | | 0.102 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 1289663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289663 -23.026153 -23.026153 -42.252193 24.359889 -27.332001 -123.78447 -23.026153 0 1289700 -23.026687 -23.026687 -3.6624566 -3.6381708 -3.313814 -4.035385 -23.026687 0 1289800 -23.026723 -23.026723 -0.12413115 0.24132322 -0.37970784 -0.23400883 -23.026723 0 1289900 -23.026723 -23.026723 0.08586465 -0.27845927 0.78570944 -0.24965622 -23.026723 0 1290000 -23.026723 -23.026723 0.033880336 -0.18679501 0.058357462 0.23007856 -23.026723 0 1290100 -23.026723 -23.026723 0.00094763184 -0.0053788433 -0.0027913875 0.011013126 -23.026723 0 1290200 -23.026723 -23.026723 0.00021953174 0.00024943074 0.00021015571 0.00019900878 -23.026723 0 1290300 -23.026723 -23.026723 5.3981088e-06 0.00014086806 -8.5520258e-05 -3.9153472e-05 -23.026723 0 1290400 -23.026723 -23.026723 4.0739263e-07 -5.6462095e-07 8.8009241e-07 9.0670642e-07 -23.026723 0 1290500 -23.026723 -23.026723 3.2242946e-08 2.1981991e-08 2.7681867e-08 4.706498e-08 -23.026723 0 1290600 -23.026723 -23.026723 4.5845909e-10 -3.0882143e-09 8.303017e-11 4.3805614e-09 -23.026723 0 1290611 -23.026723 -23.026723 2.0667695e-09 -4.7765596e-09 1.3384031e-08 -2.4071633e-09 -23.026723 0 Loop time of 1.64242 on 1 procs for 948 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 = -23.02615275 -23.0267230244 -23.0267230244 Force two-norm initial, final = 0.139005 1.49695e-11 Force max component initial, final = 0.128128 1.38513e-11 Final line search alpha, max atom move = 1 1.38513e-11 Iterations, force evaluations = 948 1895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3751 | 1.3751 | 1.3751 | 0.0 | 83.73 Neigh | 0.029057 | 0.029057 | 0.029057 | 0.0 | 1.77 Comm | 0.057367 | 0.057367 | 0.057367 | 0.0 | 3.49 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.02 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.06 Other | | 0.1796 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 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 : 1290611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290611 -23.032118 -23.032118 -25.278572 24.745852 -25.090436 -75.491132 -23.032118 0 1290700 -23.032331 -23.032331 1.7861775 3.1694431 1.9927348 0.19635469 -23.032331 0 1290800 -23.032334 -23.032334 -0.095476148 0.087314137 0.22440861 -0.59815119 -23.032334 0 1290900 -23.032334 -23.032334 -0.51334745 -0.66526439 -0.51605601 -0.35872195 -23.032334 0 1291000 -23.032334 -23.032334 -0.0028279594 0.0030797552 -0.010359002 -0.0012046315 -23.032334 0 1291100 -23.032334 -23.032334 -0.000115063 -1.1687756e-05 -5.4038e-05 -0.00027946325 -23.032334 0 1291103 -23.032334 -23.032334 0.00032451625 0.00046192355 0.00035498738 0.0001566378 -23.032334 0 Loop time of 0.849191 on 1 procs for 492 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 = -23.032118108 -23.0323343674 -23.0323343674 Force two-norm initial, final = 0.0894632 7.56673e-07 Force max component initial, final = 0.0781181 4.77844e-07 Final line search alpha, max atom move = 1 4.77844e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70893 | 0.70893 | 0.70893 | 0.0 | 83.48 Neigh | 0.017757 | 0.017757 | 0.017757 | 0.0 | 2.09 Comm | 0.030305 | 0.030305 | 0.030305 | 0.0 | 3.57 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.06 Other | | 0.09152 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291103 -23.032525 -23.032525 -0.82796685 22.317445 -20.576449 -4.2248964 -23.032525 0 1291200 -23.032528 -23.032528 -0.0061852612 -0.003501838 -0.0080979596 -0.006955986 -23.032528 0 1291300 -23.032528 -23.032528 -4.4943379e-05 -0.00014902832 -4.0603945e-05 5.4802124e-05 -23.032528 0 1291400 -23.032528 -23.032528 2.0778311e-07 1.0827891e-06 -1.1424103e-06 6.8297057e-07 -23.032528 0 1291500 -23.032528 -23.032528 -1.377189e-08 -2.0365366e-08 -6.9608554e-08 4.8658251e-08 -23.032528 0 1291600 -23.032528 -23.032528 1.0175816e-08 8.5514702e-09 9.3009886e-09 1.2674988e-08 -23.032528 0 1291608 -23.032528 -23.032528 -2.5139568e-08 -5.535257e-08 -3.1830088e-08 1.1763953e-08 -23.032528 0 Loop time of 0.814052 on 1 procs for 505 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 = -23.0325254199 -23.0325281938 -23.0325281938 Force two-norm initial, final = 0.0317368 6.79649e-11 Force max component initial, final = 0.0230903 5.72635e-11 Final line search alpha, max atom move = 1 5.72635e-11 Iterations, force evaluations = 505 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69766 | 0.69766 | 0.69766 | 0.0 | 85.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028685 | 0.028685 | 0.028685 | 0.0 | 3.52 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.07 Other | | 0.08698 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 1291608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291608 -23.026472 -23.026472 29.233138 18.323186 -12.939033 82.315261 -23.026472 0 1291700 -23.026699 -23.026699 0.085132737 -0.12920893 0.26578315 0.11882399 -23.026699 0 1291800 -23.0267 -23.0267 0.02360093 0.043739477 -0.0076334918 0.034696804 -23.0267 0 1291900 -23.0267 -23.0267 0.0086518733 -0.051702645 0.0049449422 0.072713323 -23.0267 0 1292000 -23.0267 -23.0267 -0.00026616393 -0.00028444022 -0.00053016538 1.6113797e-05 -23.0267 0 1292100 -23.0267 -23.0267 -4.2988927e-05 -0.00011631654 8.4223314e-05 -9.6873561e-05 -23.0267 0 1292200 -23.0267 -23.0267 -1.7954326e-06 -6.91501e-07 -1.9770506e-06 -2.7177461e-06 -23.0267 0 1292203 -23.0267 -23.0267 1.1186858e-07 5.2801817e-08 6.672745e-08 2.1607648e-07 -23.0267 0 Loop time of 1.19569 on 1 procs for 595 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 = -23.026471686 -23.0266998402 -23.0266998402 Force two-norm initial, final = 0.0920091 4.14161e-10 Force max component initial, final = 0.0851654 2.23549e-10 Final line search alpha, max atom move = 1 2.23549e-10 Iterations, force evaluations = 595 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97449 | 0.97449 | 0.97449 | 0.0 | 81.50 Neigh | 0.012341 | 0.012341 | 0.012341 | 0.0 | 1.03 Comm | 0.060527 | 0.060527 | 0.060527 | 0.0 | 5.06 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.06 Other | | 0.1474 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292203 -23.014987 -23.014987 56.036723 11.305412 -4.1321011 160.93686 -23.014987 0 1292300 -23.015818 -23.015818 0.50521947 -1.8056434 0.1150685 3.2062333 -23.015818 0 1292400 -23.015821 -23.015821 -0.14137445 0.11946071 -0.15529951 -0.38828454 -23.015821 0 1292500 -23.015821 -23.015821 -0.061060956 -0.66298439 0.16601551 0.31378602 -23.015821 0 1292600 -23.015821 -23.015821 -0.010111464 0.0053955362 -0.0055147412 -0.030215186 -23.015821 0 1292700 -23.015821 -23.015821 -0.0027169369 0.0022651417 0.0011020028 -0.011517955 -23.015821 0 1292800 -23.015821 -23.015821 -0.00023045175 -0.00067276198 -9.082505e-05 7.2231773e-05 -23.015821 0 1292900 -23.015821 -23.015821 -2.8586859e-05 -0.00024961969 3.849208e-05 0.00012536704 -23.015821 0 1292909 -23.015821 -23.015821 -5.2930959e-09 -5.5912499e-08 2.1513447e-07 -1.7510126e-07 -23.015821 0 Loop time of 2.09352 on 1 procs for 706 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0149874281 -23.0158210461 -23.0158210461 Force two-norm initial, final = 0.174592 3.46753e-08 Force max component initial, final = 0.166538 8.87446e-09 Final line search alpha, max atom move = 0.5 4.43723e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7879 | 1.7879 | 1.7879 | 0.0 | 85.40 Neigh | 0.042303 | 0.042303 | 0.042303 | 0.0 | 2.02 Comm | 0.077284 | 0.077284 | 0.077284 | 0.0 | 3.69 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.04 Other | | 0.1851 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292909 -23.000436 -23.000436 73.880636 2.1548944 2.5592675 216.92775 -23.000436 0 1293000 -23.001859 -23.001859 -7.7349305 -17.645103 -7.6132107 2.0535219 -23.001859 0 1293100 -23.001872 -23.001872 0.0071309952 0.10560968 -0.039961455 -0.044255243 -23.001872 0 1293200 -23.001872 -23.001872 0.0035746528 -0.013349463 0.035923172 -0.011849751 -23.001872 0 1293300 -23.001872 -23.001872 0.020878302 0.00961139 0.034410381 0.018613133 -23.001872 0 1293400 -23.001872 -23.001872 0.00040584874 -2.053846e-05 0.00079949142 0.00043859325 -23.001872 0 1293500 -23.001872 -23.001872 2.0353015e-05 -2.6358702e-05 9.2746716e-05 -5.3289713e-06 -23.001872 0 1293600 -23.001872 -23.001872 6.1785225e-06 1.5557787e-05 3.8050339e-05 -3.5072559e-05 -23.001872 0 1293700 -23.001872 -23.001872 -1.8548043e-06 -3.0704178e-06 -3.7185045e-06 1.2245094e-06 -23.001872 0 1293800 -23.001872 -23.001872 -2.5887655e-07 -5.3191728e-08 -1.5009062e-08 -7.0842887e-07 -23.001872 0 1293900 -23.001872 -23.001872 -2.8191887e-09 -2.2333682e-09 -3.1074293e-09 -3.1167687e-09 -23.001872 0 1293974 -23.001872 -23.001872 3.5502893e-10 -2.0120135e-10 1.0651941e-09 2.0109406e-10 -23.001872 0 Loop time of 1.72738 on 1 procs for 1065 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 = -23.00043615 -23.0018721258 -23.0018721258 Force two-norm initial, final = 0.234549 1.55355e-12 Force max component initial, final = 0.224551 1.10308e-12 Final line search alpha, max atom move = 1 1.10308e-12 Iterations, force evaluations = 1065 2127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4079 | 1.4079 | 1.4079 | 0.0 | 81.50 Neigh | 0.087827 | 0.087827 | 0.087827 | 0.0 | 5.08 Comm | 0.059847 | 0.059847 | 0.059847 | 0.0 | 3.46 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0011332 | 0.0011332 | 0.0011332 | 0.0 | 0.07 Other | | 0.1705 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 1293974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293974 -22.985102 -22.985102 80.708708 -5.2351388 6.3620915 240.99917 -22.985102 0 1294000 -22.986712 -22.986712 32.52872 17.366714 17.039092 63.180354 -22.986712 0 1294100 -22.986825 -22.986825 -0.25295144 -2.0333671 -0.45233683 1.7268496 -22.986825 0 1294200 -22.986826 -22.986826 -0.049299766 -0.13561459 0.088535691 -0.1008204 -22.986826 0 1294300 -22.986826 -22.986826 -0.012643878 -0.030697328 -0.0012213042 -0.0060130022 -22.986826 0 1294400 -22.986826 -22.986826 0.0005494436 0.00013219851 0.00089907423 0.00061705807 -22.986826 0 1294500 -22.986826 -22.986826 2.5468869e-05 0.00049454102 -0.00035886174 -5.9272681e-05 -22.986826 0 1294593 -22.986826 -22.986826 -2.4665354e-07 1.6966418e-06 -2.3913106e-06 -4.5291891e-08 -22.986826 0 Loop time of 0.956819 on 1 procs for 619 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 = -22.9851023312 -22.9868258224 -22.9868258224 Force two-norm initial, final = 0.260637 5.6299e-09 Force max component initial, final = 0.24958 2.47753e-09 Final line search alpha, max atom move = 1 2.47753e-09 Iterations, force evaluations = 619 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78624 | 0.78624 | 0.78624 | 0.0 | 82.17 Neigh | 0.040328 | 0.040328 | 0.040328 | 0.0 | 4.21 Comm | 0.034806 | 0.034806 | 0.034806 | 0.0 | 3.64 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.07 Other | | 0.09462 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 1294593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294593 -22.970397 -22.970397 80.288729 -9.6575839 8.1693571 242.35441 -22.970397 0 1294600 -22.971547 -22.971547 20.9703 17.273428 10.65061 34.986861 -22.971547 0 1294700 -22.972096 -22.972096 -0.35647167 -0.38660029 -0.59627014 -0.086544584 -22.972096 0 1294800 -22.972101 -22.972101 -0.37597296 0.42660549 -0.81268164 -0.74184272 -22.972101 0 1294900 -22.972102 -22.972102 0.11762776 0.25610696 -0.26543056 0.36220689 -22.972102 0 1295000 -22.972102 -22.972102 -0.0039575002 -0.0048329202 0.0077734129 -0.014812993 -22.972102 0 1295100 -22.972102 -22.972102 -0.0094857913 -0.0047608108 -0.012037375 -0.011659188 -22.972102 0 1295200 -22.972102 -22.972102 -1.5023694e-05 -8.9806033e-05 4.1884849e-05 2.8501018e-06 -22.972102 0 1295300 -22.972102 -22.972102 -1.3970611e-06 -1.4731158e-06 -1.3256511e-06 -1.3924163e-06 -22.972102 0 1295400 -22.972102 -22.972102 8.1133823e-08 -1.5457601e-06 8.0647936e-07 9.8268224e-07 -22.972102 0 1295464 -22.972102 -22.972102 8.0792816e-08 1.4918728e-07 1.7489345e-08 7.5701825e-08 -22.972102 0 Loop time of 1.60373 on 1 procs for 871 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 = -22.9703971614 -22.9721023944 -22.9721023944 Force two-norm initial, final = 0.262103 1.8556e-10 Force max component initial, final = 0.251107 1.5467e-10 Final line search alpha, max atom move = 1 1.5467e-10 Iterations, force evaluations = 871 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3386 | 1.3386 | 1.3386 | 0.0 | 83.47 Neigh | 0.06002 | 0.06002 | 0.06002 | 0.0 | 3.74 Comm | 0.065928 | 0.065928 | 0.065928 | 0.0 | 4.11 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.06 Other | | 0.138 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59630 ave 59630 max 59630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59630 Ave neighs/atom = 514.052 Neighbor list builds = 49 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 : 1295464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295464 -22.957076 -22.957076 74.48447 -12.606591 8.8308561 227.22914 -22.957076 0 1295500 -22.958502 -22.958502 5.9727108 4.7149052 13.674069 -0.47084133 -22.958502 0 1295600 -22.958565 -22.958565 -0.73706066 -1.2097655 -0.27177681 -0.72963969 -22.958565 0 1295700 -22.958566 -22.958566 -0.028498071 -0.058359068 0.16922415 -0.1963593 -22.958566 0 1295800 -22.958566 -22.958566 -0.0034013526 -0.083000872 -0.043741273 0.11653809 -22.958566 0 1295900 -22.958566 -22.958566 -0.00042232415 0.00039591403 0.00038306121 -0.0020459477 -22.958566 0 1296000 -22.958566 -22.958566 -0.0011932048 -0.00011945554 -0.0033178674 -0.00014229157 -22.958566 0 1296041 -22.958566 -22.958566 -5.6889092e-06 -7.3583379e-06 1.5737407e-05 -2.5445797e-05 -22.958566 0 Loop time of 0.885168 on 1 procs for 577 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 = -22.9570759905 -22.9585661023 -22.9585661023 Force two-norm initial, final = 0.245808 5.52834e-08 Force max component initial, final = 0.235554 2.63772e-08 Final line search alpha, max atom move = 1 2.63772e-08 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72315 | 0.72315 | 0.72315 | 0.0 | 81.70 Neigh | 0.042828 | 0.042828 | 0.042828 | 0.0 | 4.84 Comm | 0.032334 | 0.032334 | 0.032334 | 0.0 | 3.65 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.07 Other | | 0.08613 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59638 ave 59638 max 59638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59638 Ave neighs/atom = 514.121 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 : 1296041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296041 -22.945503 -22.945503 66.003713 -13.718695 7.8009276 203.92891 -22.945503 0 1296100 -22.946655 -22.946655 0.42609674 3.7551721 -10.480749 8.0038668 -22.946655 0 1296200 -22.946685 -22.946685 0.82135157 1.2849993 1.3131116 -0.13405613 -22.946685 0 1296300 -22.946688 -22.946688 0.13879004 -0.15773888 1.2643549 -0.69024586 -22.946688 0 1296400 -22.946689 -22.946689 0.083540106 -0.11402622 0.50954572 -0.14489918 -22.946689 0 1296500 -22.946689 -22.946689 -0.040672505 -0.027599119 0.052961381 -0.14737978 -22.946689 0 1296600 -22.946689 -22.946689 -0.0092888343 -0.0026924996 -0.016032606 -0.0091413976 -22.946689 0 1296700 -22.946689 -22.946689 -0.013682691 -0.0071491571 -0.025316883 -0.008582034 -22.946689 0 1296774 -22.946689 -22.946689 2.0545388e-06 2.9392323e-06 3.8577834e-06 -6.3339916e-07 -22.946689 0 Loop time of 1.14488 on 1 procs for 733 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 = -22.9455025819 -22.9466893681 -22.9466893681 Force two-norm initial, final = 0.220524 2.3666e-07 Force max component initial, final = 0.211504 4.81863e-08 Final line search alpha, max atom move = 0.5 2.40931e-08 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95438 | 0.95438 | 0.95438 | 0.0 | 83.36 Neigh | 0.03306 | 0.03306 | 0.03306 | 0.0 | 2.89 Comm | 0.040857 | 0.040857 | 0.040857 | 0.0 | 3.57 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.07 Other | | 0.1156 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59590 ave 59590 max 59590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59590 Ave neighs/atom = 513.707 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 : 1296774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296774 -22.935764 -22.935764 54.906468 -14.594593 6.918019 172.39598 -22.935764 0 1296800 -22.936563 -22.936563 15.512886 -8.6639973 37.059697 18.142958 -22.936563 0 1296900 -22.93663 -22.93663 -0.24674864 0.25155762 -0.5993723 -0.39243123 -22.93663 0 1297000 -22.93663 -22.93663 -0.036951075 0.052309857 -0.27424058 0.11107749 -22.93663 0 1297100 -22.93663 -22.93663 0.13195006 0.045472941 0.12064016 0.2297371 -22.93663 0 1297200 -22.93663 -22.93663 0.0038053016 0.066719253 -0.022953824 -0.032349524 -22.93663 0 1297300 -22.93663 -22.93663 2.0983436e-05 1.9556722e-05 -0.00028269646 0.00032609005 -22.93663 0 1297400 -22.93663 -22.93663 2.2239762e-07 1.6034047e-07 1.4489009e-07 3.619623e-07 -22.93663 0 1297500 -22.93663 -22.93663 -7.2758782e-09 1.0735648e-08 -2.6681193e-08 -5.8820893e-09 -22.93663 0 1297512 -22.93663 -22.93663 -2.4820625e-09 -8.553577e-09 -1.1491807e-08 1.2599196e-08 -22.93663 0 Loop time of 1.20797 on 1 procs for 738 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 = -22.9357644339 -22.9366302656 -22.9366302656 Force two-norm initial, final = 0.186742 2.19384e-11 Force max component initial, final = 0.17888 1.30729e-11 Final line search alpha, max atom move = 1 1.30729e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0143 | 1.0143 | 1.0143 | 0.0 | 83.97 Neigh | 0.032082 | 0.032082 | 0.032082 | 0.0 | 2.66 Comm | 0.041553 | 0.041553 | 0.041553 | 0.0 | 3.44 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.07 Other | | 0.119 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59558 ave 59558 max 59558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59558 Ave neighs/atom = 513.431 Neighbor list builds = 27 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297512 -22.927828 -22.927828 44.809993 -13.129996 6.1318435 141.42813 -22.927828 0 1297600 -22.928412 -22.928412 2.5812493 4.3524726 3.6941313 -0.30285598 -22.928412 0 1297700 -22.928417 -22.928417 0.041039288 0.053185642 0.017655474 0.05227675 -22.928417 0 1297800 -22.928417 -22.928417 9.6568718e-05 0.00098041272 -0.00012791708 -0.00056278948 -22.928417 0 1297900 -22.928417 -22.928417 0.00031926498 0.00053791107 -8.7875006e-05 0.00050775886 -22.928417 0 1297979 -22.928417 -22.928417 -1.5124711e-05 -3.7835966e-05 2.4138014e-05 -3.1676182e-05 -22.928417 0 Loop time of 0.776102 on 1 procs for 467 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 = -22.9278284408 -22.9284165966 -22.9284165966 Force two-norm initial, final = 0.153278 5.79434e-08 Force max component initial, final = 0.146805 3.92886e-08 Final line search alpha, max atom move = 1 3.92886e-08 Iterations, force evaluations = 467 933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64302 | 0.64302 | 0.64302 | 0.0 | 82.85 Neigh | 0.031987 | 0.031987 | 0.031987 | 0.0 | 4.12 Comm | 0.026799 | 0.026799 | 0.026799 | 0.0 | 3.45 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.06 Other | | 0.07372 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 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 : 1297979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297979 -22.921653 -22.921653 35.211973 -9.9304774 4.6038524 110.96254 -22.921653 0 1298000 -22.921975 -22.921975 -25.095472 -14.809362 -47.6687 -12.808354 -22.921975 0 1298100 -22.922016 -22.922016 -0.36816063 -0.57838918 -0.1419179 -0.38417481 -22.922016 0 1298200 -22.922017 -22.922017 0.042982885 0.095524925 0.11689502 -0.083471293 -22.922017 0 1298300 -22.922017 -22.922017 -0.00040285809 -0.010073703 0.01692647 -0.0080613417 -22.922017 0 1298400 -22.922017 -22.922017 -0.0017268108 -0.0025606922 0.00028248068 -0.002902221 -22.922017 0 1298500 -22.922017 -22.922017 -0.00017405198 -0.00039433222 -7.2717093e-05 -5.5106624e-05 -22.922017 0 1298600 -22.922017 -22.922017 1.4881689e-05 -0.00027487119 8.2108955e-05 0.00023740731 -22.922017 0 1298700 -22.922017 -22.922017 -4.1636253e-06 -1.2340282e-05 4.8960291e-06 -5.0466233e-06 -22.922017 0 1298800 -22.922017 -22.922017 9.9797984e-08 1.2057309e-07 1.1418597e-07 6.4634891e-08 -22.922017 0 1298814 -22.922017 -22.922017 -2.5026828e-09 -5.5734704e-09 9.7897638e-10 -2.9135544e-09 -22.922017 0 Loop time of 1.45094 on 1 procs for 835 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 = -22.9216526955 -22.9220166057 -22.9220166057 Force two-norm initial, final = 0.120143 9.26318e-12 Force max component initial, final = 0.115218 5.7889e-12 Final line search alpha, max atom move = 1 5.7889e-12 Iterations, force evaluations = 835 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2008 | 1.2008 | 1.2008 | 0.0 | 82.76 Neigh | 0.034092 | 0.034092 | 0.034092 | 0.0 | 2.35 Comm | 0.04574 | 0.04574 | 0.04574 | 0.0 | 3.15 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.06 Other | | 0.1693 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 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 : 1298814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298814 -22.917197 -22.917197 24.632951 -8.8363733 2.9516097 79.783618 -22.917197 0 1298900 -22.917388 -22.917388 0.11593102 -1.4307169 1.9533374 -0.17482743 -22.917388 0 1299000 -22.917388 -22.917388 0.007617583 0.01384734 -0.010847427 0.019852837 -22.917388 0 1299100 -22.917388 -22.917388 -0.00065227363 -0.0015126531 -0.00035378232 -9.0385488e-05 -22.917388 0 1299169 -22.917388 -22.917388 -3.5526266e-08 -5.6914525e-06 3.4610502e-06 2.1238235e-06 -22.917388 0 Loop time of 0.637224 on 1 procs for 355 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9171966836 -22.9173879576 -22.9173879576 Force two-norm initial, final = 0.0865368 4.94858e-08 Force max component initial, final = 0.0828654 9.93209e-09 Final line search alpha, max atom move = 0.5 4.96604e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51597 | 0.51597 | 0.51597 | 0.0 | 80.97 Neigh | 0.028593 | 0.028593 | 0.028593 | 0.0 | 4.49 Comm | 0.020205 | 0.020205 | 0.020205 | 0.0 | 3.17 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.06 Other | | 0.07201 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59496 ave 59496 max 59496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59496 Ave neighs/atom = 512.897 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 : 1299169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299169 -22.914405 -22.914405 15.498845 -5.5314616 2.0457068 49.98229 -22.914405 0 1299200 -22.914474 -22.914474 0.9671634 1.8883633 -0.20612453 1.2192514 -22.914474 0 1299300 -22.914481 -22.914481 -0.069422714 0.12388207 -0.1328497 -0.19930051 -22.914481 0 1299400 -22.914481 -22.914481 -0.025801967 -0.042695389 0.078791127 -0.11350164 -22.914481 0 1299500 -22.914481 -22.914481 -0.0023031627 0.002107371 -0.015370498 0.0063536383 -22.914481 0 1299600 -22.914481 -22.914481 0.0012262265 0.0025629212 0.0026152756 -0.0014995172 -22.914481 0 1299700 -22.914481 -22.914481 -0.0001626516 0.00040275378 0.00049273864 -0.0013834472 -22.914481 0 1299800 -22.914481 -22.914481 -0.00038365658 -0.00023432278 -0.00022100319 -0.00069564376 -22.914481 0 1299875 -22.914481 -22.914481 -1.2532175e-07 -3.9463498e-05 4.0148541e-05 -1.0610084e-06 -22.914481 0 Loop time of 1.20916 on 1 procs for 706 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9144046478 -22.914480652 -22.914480652 Force two-norm initial, final = 0.0542037 1.27325e-07 Force max component initial, final = 0.0519227 4.17118e-08 Final line search alpha, max atom move = 0.5 2.08559e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0432 | 1.0432 | 1.0432 | 0.0 | 86.28 Neigh | 0.0056968 | 0.0056968 | 0.0056968 | 0.0 | 0.47 Comm | 0.037104 | 0.037104 | 0.037104 | 0.0 | 3.07 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.06 Other | | 0.1222 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59464 ave 59464 max 59464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59464 Ave neighs/atom = 512.621 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 : 1299875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299875 -22.913253 -22.913253 7.5805604 -0.38837767 1.2572968 21.872762 -22.913253 0 1299900 -22.913265 -22.913265 -0.28368092 -0.3622157 -0.15272032 -0.33610673 -22.913265 0 1300000 -22.913266 -22.913266 0.013901761 -0.03068556 0.039639975 0.032750868 -22.913266 0 1300100 -22.913267 -22.913267 0.00072589463 0.00048030391 0.0027451671 -0.0010477871 -22.913267 0 1300200 -22.913267 -22.913267 2.093076e-05 9.0340042e-05 9.412163e-08 -2.7641885e-05 -22.913267 0 1300230 -22.913267 -22.913267 -1.003443e-09 1.1821064e-07 -5.190978e-08 -6.931119e-08 -22.913267 0 Loop time of 0.587053 on 1 procs for 355 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9132525003 -22.913266501 -22.913266501 Force two-norm initial, final = 0.0235416 1.37755e-08 Force max component initial, final = 0.0227247 2.76991e-09 Final line search alpha, max atom move = 0.5 1.38496e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45997 | 0.45997 | 0.45997 | 0.0 | 78.35 Neigh | 0.012227 | 0.012227 | 0.012227 | 0.0 | 2.08 Comm | 0.031557 | 0.031557 | 0.031557 | 0.0 | 5.38 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.06 Other | | 0.08283 | | | 14.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59464 ave 59464 max 59464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59464 Ave neighs/atom = 512.621 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 : 1300230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300230 -22.913728 -22.913728 -2.7529662 0.4465989 -0.48852175 -8.2169758 -22.913728 0 1300300 -22.91373 -22.91373 -0.12554792 0.13352245 -0.31858436 -0.19158187 -22.91373 0 1300400 -22.91373 -22.91373 -0.0081104737 -0.0019643279 -0.0072301843 -0.015136909 -22.91373 0 1300500 -22.91373 -22.91373 -0.0109079 -0.022976514 0.0077060946 -0.017453279 -22.91373 0 1300600 -22.91373 -22.91373 0.0007665324 0.00069177976 0.00076650193 0.0008413155 -22.91373 0 1300700 -22.91373 -22.91373 9.4267516e-05 -0.0004687269 0.0004732808 0.00027824865 -22.91373 0 1300800 -22.91373 -22.91373 2.4041733e-05 2.8161109e-05 1.7763115e-05 2.6200975e-05 -22.91373 0 1300900 -22.91373 -22.91373 3.1910641e-07 1.579565e-06 6.1018346e-07 -1.2324292e-06 -22.91373 0 1300963 -22.91373 -22.91373 3.8137482e-08 4.2186846e-07 -3.5308261e-07 4.5626594e-08 -22.91373 0 Loop time of 1.18849 on 1 procs for 733 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 = -22.9137276125 -22.9137295289 -22.9137295289 Force two-norm initial, final = 0.00883815 6.84596e-10 Force max component initial, final = 0.00853751 4.38315e-10 Final line search alpha, max atom move = 1 4.38315e-10 Iterations, force evaluations = 733 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0126 | 1.0126 | 1.0126 | 0.0 | 85.20 Neigh | 0.0018842 | 0.0018842 | 0.0018842 | 0.0 | 0.16 Comm | 0.053288 | 0.053288 | 0.053288 | 0.0 | 4.48 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.06 Other | | 0.1198 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59464 ave 59464 max 59464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59464 Ave neighs/atom = 512.621 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300963 -22.915833 -22.915833 -10.710042 3.9320582 -1.0403829 -35.0218 -22.915833 0 1301000 -22.915871 -22.915871 0.60087944 0.61852072 0.5112096 0.672908 -22.915871 0 1301100 -22.915872 -22.915872 0.01437626 0.031853768 0.03366527 -0.022390258 -22.915872 0 1301200 -22.915872 -22.915872 0.014293792 -0.0032347621 0.031609294 0.014506846 -22.915872 0 1301300 -22.915872 -22.915872 0.0004953683 -0.0023040803 0.0018197321 0.0019704531 -22.915872 0 1301400 -22.915872 -22.915872 -5.3140129e-06 -2.6265445e-06 -7.5319344e-06 -5.7835597e-06 -22.915872 0 1301500 -22.915872 -22.915872 -1.7178489e-07 -1.5313922e-07 -2.229202e-07 -1.3929525e-07 -22.915872 0 1301600 -22.915872 -22.915872 -7.6895142e-09 -1.1557805e-08 -3.359741e-09 -8.1509964e-09 -22.915872 0 1301651 -22.915872 -22.915872 1.6477433e-09 3.962287e-09 -1.6416578e-09 2.6226009e-09 -22.915872 0 Loop time of 1.12453 on 1 procs for 688 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22.9158327202 -22.9158722592 -22.9158722592 Force two-norm initial, final = 0.0379783 5.98095e-12 Force max component initial, final = 0.0363872 4.11637e-12 Final line search alpha, max atom move = 1 4.11637e-12 Iterations, force evaluations = 688 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95978 | 0.95978 | 0.95978 | 0.0 | 85.35 Neigh | 0.0074332 | 0.0074332 | 0.0074332 | 0.0 | 0.66 Comm | 0.035934 | 0.035934 | 0.035934 | 0.0 | 3.20 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.07 Other | | 0.1204 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59496 ave 59496 max 59496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59496 Ave neighs/atom = 512.897 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 : 1301651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301651 -22.919589 -22.919589 -19.213781 6.8111376 -2.3038124 -62.148667 -22.919589 0 1301700 -22.91971 -22.91971 1.3370025 0.41387109 4.1099401 -0.51280372 -22.91971 0 1301800 -22.919715 -22.919715 0.020339159 0.003801454 0.014902209 0.042313815 -22.919715 0 1301900 -22.919715 -22.919715 0.029688083 0.065070158 0.022603133 0.0013909581 -22.919715 0 1302000 -22.919715 -22.919715 0.00040329821 0.0016841518 0.00095573179 -0.0014299889 -22.919715 0 1302081 -22.919715 -22.919715 5.9560174e-05 0.00014602501 -4.219347e-05 7.4848978e-05 -22.919715 0 Loop time of 0.641554 on 1 procs for 430 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 = -22.9195885698 -22.9197148585 -22.9197148585 Force two-norm initial, final = 0.0673755 1.97138e-07 Force max component initial, final = 0.064566 1.51678e-07 Final line search alpha, max atom move = 1 1.51678e-07 Iterations, force evaluations = 430 859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53804 | 0.53804 | 0.53804 | 0.0 | 83.87 Neigh | 0.013767 | 0.013767 | 0.013767 | 0.0 | 2.15 Comm | 0.023066 | 0.023066 | 0.023066 | 0.0 | 3.60 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.07 Other | | 0.06611 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59552 ave 59552 max 59552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59552 Ave neighs/atom = 513.379 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 : 1302081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302081 -22.925035 -22.925035 -28.128466 7.7858929 -3.6358811 -88.535411 -22.925035 0 1302100 -22.925257 -22.925257 -0.91106104 -1.9866671 -2.9116855 2.1651695 -22.925257 0 1302200 -22.925296 -22.925296 -0.084360816 0.73540884 -1.4223183 0.43382696 -22.925296 0 1302300 -22.925297 -22.925297 -0.065085605 -0.08840111 -0.14617378 0.039318076 -22.925297 0 1302400 -22.925297 -22.925297 -0.038291067 -0.056425507 -0.012937488 -0.045510206 -22.925297 0 1302500 -22.925297 -22.925297 0.00043711573 -0.00078423689 0.00087101936 0.0012245647 -22.925297 0 1302600 -22.925297 -22.925297 5.9276071e-07 4.0638705e-06 1.440113e-06 -3.7257013e-06 -22.925297 0 1302626 -22.925297 -22.925297 3.2515523e-07 -9.1660124e-07 -7.68476e-07 2.6605429e-06 -22.925297 0 Loop time of 0.90292 on 1 procs for 545 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 = -22.9250351658 -22.925296815 -22.925296815 Force two-norm initial, final = 0.0958201 1.22229e-08 Force max component initial, final = 0.0919645 2.78645e-09 Final line search alpha, max atom move = 1 2.78645e-09 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7602 | 0.7602 | 0.7602 | 0.0 | 84.19 Neigh | 0.031695 | 0.031695 | 0.031695 | 0.0 | 3.51 Comm | 0.029104 | 0.029104 | 0.029104 | 0.0 | 3.22 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.07 Other | | 0.08116 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59584 ave 59584 max 59584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59584 Ave neighs/atom = 513.655 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 : 1302626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302626 -22.932225 -22.932225 -36.204314 9.9916133 -4.5921128 -114.01244 -22.932225 0 1302700 -22.932659 -22.932659 -3.242095 -4.8759767 -2.1543015 -2.6960067 -22.932659 0 1302800 -22.932667 -22.932667 0.70990025 0.50125452 1.241853 0.38659324 -22.932667 0 1302900 -22.932668 -22.932668 0.68975231 0.58728538 0.72253917 0.75943239 -22.932668 0 1303000 -22.932669 -22.932669 -0.13464748 -0.054096598 -0.18677064 -0.16307521 -22.932669 0 1303100 -22.932669 -22.932669 -0.039791385 -0.084557254 -0.014726647 -0.020090255 -22.932669 0 1303200 -22.932669 -22.932669 -0.002227398 -0.001062364 -0.0041304796 -0.0014893502 -22.932669 0 1303239 -22.932669 -22.932669 9.8608465e-05 9.244055e-05 0.00015070129 5.2683553e-05 -22.932669 0 Loop time of 1.00671 on 1 procs for 613 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 = -22.932225473 -22.9326687437 -22.9326687437 Force two-norm initial, final = 0.123409 2.55747e-07 Force max component initial, final = 0.118401 1.5646e-07 Final line search alpha, max atom move = 1 1.5646e-07 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84295 | 0.84295 | 0.84295 | 0.0 | 83.73 Neigh | 0.030416 | 0.030416 | 0.030416 | 0.0 | 3.02 Comm | 0.035227 | 0.035227 | 0.035227 | 0.0 | 3.50 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.07 Other | | 0.0973 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 1303239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303239 -22.941203 -22.941203 -44.438943 11.071079 -5.9413513 -138.44656 -22.941203 0 1303300 -22.94185 -22.94185 7.9560133 6.3832496 1.1086417 16.376148 -22.94185 0 1303400 -22.941871 -22.941871 0.15503952 0.35547261 -0.1731715 0.28281746 -22.941871 0 1303500 -22.941871 -22.941871 0.0034813495 -0.23143278 0.32607558 -0.084198751 -22.941871 0 1303594 -22.941871 -22.941871 -5.1336914e-06 -0.00017700985 0.00013103822 3.0570561e-05 -22.941871 0 Loop time of 0.63674 on 1 procs for 355 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9412028099 -22.9418710164 -22.9418710164 Force two-norm initial, final = 0.149819 1.6132e-06 Force max component initial, final = 0.143733 4.01854e-07 Final line search alpha, max atom move = 0.5 2.00927e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50913 | 0.50913 | 0.50913 | 0.0 | 79.96 Neigh | 0.029673 | 0.029673 | 0.029673 | 0.0 | 4.66 Comm | 0.021669 | 0.021669 | 0.021669 | 0.0 | 3.40 Output | 0.016219 | 0.016219 | 0.016219 | 0.0 | 2.55 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.06 Other | | 0.05964 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 1303594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303594 -22.951986 -22.951986 -53.19608 10.549963 -7.8310773 -162.30713 -22.951986 0 1303600 -22.952611 -22.952611 -8.9678288 -1.8156977 -26.922499 1.8347104 -22.952611 0 1303700 -22.952915 -22.952915 0.20914473 4.2915065 -2.2867984 -1.377274 -22.952915 0 1303800 -22.952917 -22.952917 0.3126052 0.089311828 0.33858758 0.50991619 -22.952917 0 1303900 -22.952917 -22.952917 0.010021968 0.14791082 -0.056304591 -0.061540327 -22.952917 0 1304000 -22.952917 -22.952917 0.015807901 0.011326078 0.016059995 0.020037631 -22.952917 0 1304100 -22.952917 -22.952917 0.00019005906 -0.0011669539 0.0023752808 -0.00063814968 -22.952917 0 1304200 -22.952917 -22.952917 -0.00019971067 -0.00017163231 -0.0001642476 -0.00026325209 -22.952917 0 1304300 -22.952917 -22.952917 5.2309117e-06 5.5964786e-06 4.8593609e-06 5.2368957e-06 -22.952917 0 1304367 -22.952917 -22.952917 -4.6244804e-09 -1.5503289e-07 -6.9392154e-08 2.105516e-07 -22.952917 0 Loop time of 1.2129 on 1 procs for 773 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 = -22.9519859045 -22.9529166696 -22.9529166696 Force two-norm initial, final = 0.175473 3.33117e-10 Force max component initial, final = 0.168444 2.18514e-10 Final line search alpha, max atom move = 1 2.18514e-10 Iterations, force evaluations = 773 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99232 | 0.99232 | 0.99232 | 0.0 | 81.81 Neigh | 0.04215 | 0.04215 | 0.04215 | 0.0 | 3.48 Comm | 0.043805 | 0.043805 | 0.043805 | 0.0 | 3.61 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.07 Other | | 0.1336 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 40 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 : 1304367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304367 -22.964511 -22.964511 -59.213218 11.307489 -7.2241484 -181.72299 -22.964511 0 1304400 -22.96562 -22.96562 3.0546378 4.6818145 2.6059803 1.8761185 -22.96562 0 1304500 -22.965707 -22.965707 -0.32750187 -0.16810919 -0.40728831 -0.40710811 -22.965707 0 1304600 -22.965707 -22.965707 -0.0094360494 -0.0058136656 -0.0071265698 -0.015367913 -22.965707 0 1304700 -22.965707 -22.965707 0.0018122071 -0.00080373027 0.002117052 0.0041232994 -22.965707 0 1304800 -22.965707 -22.965707 0.0021807699 0.0015854626 0.0021589144 0.0027979326 -22.965707 0 1304900 -22.965707 -22.965707 0.0020745193 0.00091371217 0.001696173 0.0036136728 -22.965707 0 1305000 -22.965707 -22.965707 0.00095378723 0.0013250153 -0.0013445581 0.0028809045 -22.965707 0 1305073 -22.965707 -22.965707 -2.1789775e-06 2.7798512e-05 -4.4890441e-05 1.0554997e-05 -22.965707 0 Loop time of 1.10975 on 1 procs for 706 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9645114212 -22.9657074529 -22.9657074529 Force two-norm initial, final = 0.196449 8.76232e-07 Force max component initial, final = 0.188513 1.71744e-07 Final line search alpha, max atom move = 0.5 8.58721e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92696 | 0.92696 | 0.92696 | 0.0 | 83.53 Neigh | 0.036423 | 0.036423 | 0.036423 | 0.0 | 3.28 Comm | 0.038892 | 0.038892 | 0.038892 | 0.0 | 3.50 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.06 Other | | 0.1066 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 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 : 1305073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305073 -22.97853 -22.97853 -63.910671 9.5201317 -6.718183 -194.53396 -22.97853 0 1305100 -22.979831 -22.979831 -12.707073 -21.937166 -1.7215248 -14.462527 -22.979831 0 1305200 -22.979943 -22.979943 -0.46054373 -0.55592433 -0.64252386 -0.18318301 -22.979943 0 1305300 -22.979944 -22.979944 0.026580176 0.10157075 0.096677841 -0.11850806 -22.979944 0 1305400 -22.979944 -22.979944 -0.0023791149 -0.077594184 -0.025090123 0.095546962 -22.979944 0 1305500 -22.979944 -22.979944 0.0048838018 0.0030186491 0.0024868834 0.0091458729 -22.979944 0 1305551 -22.979944 -22.979944 0.0015130489 0.0048283613 0.0017751179 -0.0020643327 -22.979944 0 Loop time of 0.745855 on 1 procs for 478 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 = -22.9785304347 -22.9799438107 -22.9799438107 Force two-norm initial, final = 0.210334 5.79847e-06 Force max component initial, final = 0.201706 5.00338e-06 Final line search alpha, max atom move = 1 5.00338e-06 Iterations, force evaluations = 478 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61081 | 0.61081 | 0.61081 | 0.0 | 81.89 Neigh | 0.034666 | 0.034666 | 0.034666 | 0.0 | 4.65 Comm | 0.027025 | 0.027025 | 0.027025 | 0.0 | 3.62 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.07 Other | | 0.07271 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 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 : 1305551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305551 -22.993433 -22.993433 -66.811826 5.7132694 -5.9168909 -200.23186 -22.993433 0 1305600 -22.994891 -22.994891 -1.979182 -2.9989063 -1.622674 -1.3159656 -22.994891 0 1305700 -22.994954 -22.994954 -0.47450103 -0.71176352 -0.36254078 -0.34919879 -22.994954 0 1305800 -22.994955 -22.994955 -0.16253368 -0.013164108 -0.17834301 -0.29609392 -22.994955 0 1305900 -22.994955 -22.994955 -0.16142839 -0.070609585 -0.25996572 -0.15370988 -22.994955 0 1306000 -22.994955 -22.994955 0.027564683 0.019345662 0.020918433 0.042429953 -22.994955 0 1306100 -22.994955 -22.994955 0.0025861574 0.0033497656 0.0080198637 -0.003611157 -22.994955 0 1306200 -22.994955 -22.994955 0.0020739887 0.000913993 -0.00085351108 0.0061614841 -22.994955 0 1306300 -22.994955 -22.994955 -0.00013841432 -0.00010176934 0.0014298105 -0.0017432841 -22.994955 0 Loop time of 1.25405 on 1 procs for 749 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 = -22.9934332955 -22.9949553074 -22.9949553074 Force two-norm initial, final = 0.216393 4.12702e-06 Force max component initial, final = 0.207511 1.80677e-06 Final line search alpha, max atom move = 1 1.80677e-06 Iterations, force evaluations = 749 1497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0193 | 1.0193 | 1.0193 | 0.0 | 81.28 Neigh | 0.040265 | 0.040265 | 0.040265 | 0.0 | 3.21 Comm | 0.042693 | 0.042693 | 0.042693 | 0.0 | 3.40 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.06 Other | | 0.1509 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 1306300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306300 -23.008176 -23.008176 -65.275148 0.20192599 -3.9476458 -192.07972 -23.008176 0 1306400 -23.009583 -23.009583 -0.43426001 -0.4507868 -0.35222145 -0.49977179 -23.009583 0 1306500 -23.009587 -23.009587 -0.15285216 -0.45704417 0.83240778 -0.83392009 -23.009587 0 1306600 -23.009588 -23.009588 -0.055834128 -0.35054221 0.12380848 0.059231343 -23.009588 0 1306700 -23.009588 -23.009588 -0.063770117 -0.040611832 -0.094845094 -0.055853424 -23.009588 0 1306800 -23.009588 -23.009588 0.0001470029 0.00013271489 -6.2532482e-05 0.00037082629 -23.009588 0 1306845 -23.009588 -23.009588 0.00029861117 -0.00027750612 0.00038903723 0.0007843024 -23.009588 0 Loop time of 0.805744 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 = -23.0081760246 -23.0095878815 -23.0095878815 Force two-norm initial, final = 0.207537 9.55591e-07 Force max component initial, final = 0.198963 8.12468e-07 Final line search alpha, max atom move = 1 8.12468e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66469 | 0.66469 | 0.66469 | 0.0 | 82.49 Neigh | 0.030472 | 0.030472 | 0.030472 | 0.0 | 3.78 Comm | 0.029761 | 0.029761 | 0.029761 | 0.0 | 3.69 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.07 Other | | 0.08013 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 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 : 1306845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306845 -23.021078 -23.021078 -55.362077 -5.3809914 2.0317052 -162.73694 -23.021078 0 1306900 -23.022048 -23.022048 -2.4164612 -3.3158944 -3.2199695 -0.71351962 -23.022048 0 1307000 -23.022091 -23.022091 -0.50635498 -0.21829704 -0.53212341 -0.76864449 -23.022091 0 1307100 -23.022091 -23.022091 -0.023614237 0.12516628 0.12331919 -0.31932819 -23.022091 0 1307200 -23.022091 -23.022091 -6.6941242e-06 3.0437873e-05 -8.172864e-05 3.1208394e-05 -23.022091 0 Loop time of 0.679131 on 1 procs for 355 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0210782159 -23.0220913296 -23.0220913296 Force two-norm initial, final = 0.17601 1.89399e-06 Force max component initial, final = 0.168489 3.68252e-07 Final line search alpha, max atom move = 0.5 1.84126e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50176 | 0.50176 | 0.50176 | 0.0 | 73.88 Neigh | 0.099137 | 0.099137 | 0.099137 | 0.0 | 14.60 Comm | 0.021789 | 0.021789 | 0.021789 | 0.0 | 3.21 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.06 Other | | 0.05598 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 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 : 1307200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307200 -23.029958 -23.029958 -37.630518 -12.842472 7.8075195 -107.8566 -23.029958 0 1307300 -23.0304 -23.0304 -0.68700802 -0.11128397 -1.1135205 -0.83621954 -23.0304 0 1307400 -23.030401 -23.030401 -0.79712694 -0.43351928 -0.88231659 -1.075545 -23.030401 0 1307500 -23.030401 -23.030401 0.42130464 0.57195239 0.1235333 0.56842823 -23.030401 0 1307600 -23.030401 -23.030401 -0.06407681 0.034510736 -0.090561322 -0.13617984 -23.030401 0 1307700 -23.030401 -23.030401 0.0020055574 -0.029820563 0.017644941 0.018192295 -23.030401 0 1307800 -23.030401 -23.030401 0.0099141585 0.036752773 0.010584747 -0.017595044 -23.030401 0 1307900 -23.030401 -23.030401 -0.011697756 -0.010976501 -0.030345006 0.0062282381 -23.030401 0 1308000 -23.030401 -23.030401 5.1555883e-05 4.9103202e-05 -7.8616474e-05 0.00018418092 -23.030401 0 1308070 -23.030401 -23.030401 -6.460394e-06 -6.5005944e-06 -4.6267013e-06 -8.2538862e-06 -23.030401 0 Loop time of 1.48574 on 1 procs for 870 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 = -23.0299576382 -23.030400951 -23.030400951 Force two-norm initial, final = 0.117776 1.21848e-08 Force max component initial, final = 0.111626 8.54284e-09 Final line search alpha, max atom move = 1 8.54284e-09 Iterations, force evaluations = 870 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2671 | 1.2671 | 1.2671 | 0.0 | 85.29 Neigh | 0.022882 | 0.022882 | 0.022882 | 0.0 | 1.54 Comm | 0.046456 | 0.046456 | 0.046456 | 0.0 | 3.13 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.06 Other | | 0.1482 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 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 : 1308070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308070 -23.032919 -23.032919 -12.658479 -20.253848 15.963169 -33.684759 -23.032919 0 1308100 -23.032957 -23.032957 0.55556292 0.26191663 -0.040098885 1.444871 -23.032957 0 1308200 -23.032961 -23.032961 -0.22553381 -0.13726371 -0.36632278 -0.17301494 -23.032961 0 1308300 -23.032961 -23.032961 -0.13022977 -0.11227263 -0.14346422 -0.13495246 -23.032961 0 1308400 -23.032961 -23.032961 -0.089318568 -0.10465359 -0.0019019532 -0.16140016 -23.032961 0 1308482 -23.032961 -23.032961 5.1242393e-05 6.8599338e-05 0.00020939311 -0.00012426527 -23.032961 0 Loop time of 0.599819 on 1 procs for 412 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 = -23.0329191845 -23.0329614741 -23.0329614741 Force two-norm initial, final = 0.0451755 1.66878e-06 Force max component initial, final = 0.0348534 4.0618e-07 Final line search alpha, max atom move = 1 4.0618e-07 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50931 | 0.50931 | 0.50931 | 0.0 | 84.91 Neigh | 0.0064983 | 0.0064983 | 0.0064983 | 0.0 | 1.08 Comm | 0.021594 | 0.021594 | 0.021594 | 0.0 | 3.60 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.07 Other | | 0.06191 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 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 : 1308482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308482 -23.029566 -23.029566 14.639762 -26.798541 24.135256 46.582571 -23.029566 0 1308500 -23.029637 -23.029637 0.53965835 -0.49213584 -0.91571489 3.0268258 -23.029637 0 1308600 -23.029647 -23.029647 -0.051882272 -0.0079065337 -0.044103752 -0.10363653 -23.029647 0 1308700 -23.029647 -23.029647 -0.036815454 0.051432766 -0.12149147 -0.040387653 -23.029647 0 1308800 -23.029647 -23.029647 -0.018746632 0.0057672788 -0.061810106 -0.00019706936 -23.029647 0 1308858 -23.029647 -23.029647 3.6436066e-05 -0.0003331018 0.00045265722 -1.0247222e-05 -23.029647 0 Loop time of 0.721931 on 1 procs for 376 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0295661943 -23.0296470179 -23.0296470179 Force two-norm initial, final = 0.0627852 1.47238e-06 Force max component initial, final = 0.0481949 4.68318e-07 Final line search alpha, max atom move = 0.5 2.34159e-07 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58731 | 0.58731 | 0.58731 | 0.0 | 81.35 Neigh | 0.0096519 | 0.0096519 | 0.0096519 | 0.0 | 1.34 Comm | 0.020731 | 0.020731 | 0.020731 | 0.0 | 2.87 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.06 Other | | 0.1037 | | | 14.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 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 : 1308858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308858 -23.02136 -23.02136 39.044554 -27.457909 29.760119 114.83145 -23.02136 0 1308900 -23.021778 -23.021778 -2.0571359 -3.8058167 3.9744692 -6.3400602 -23.021778 0 1309000 -23.0218 -23.0218 0.12320522 -0.26561511 0.11904728 0.51618349 -23.0218 0 1309100 -23.021801 -23.021801 0.069479921 0.45624935 0.031036483 -0.27884607 -23.021801 0 1309200 -23.021801 -23.021801 0.013759232 0.020296028 0.047651253 -0.026669586 -23.021801 0 1309300 -23.021801 -23.021801 -0.00093244873 -0.0021030777 -0.0006077042 -8.6564329e-05 -23.021801 0 1309400 -23.021801 -23.021801 -1.5911711e-06 6.5671022e-06 -1.6299256e-05 4.9586402e-06 -23.021801 0 1309500 -23.021801 -23.021801 -2.4672101e-06 2.1285744e-06 3.2403843e-07 -9.8542431e-06 -23.021801 0 1309600 -23.021801 -23.021801 -4.1976526e-09 -2.5612148e-08 -2.4719665e-07 2.6021584e-07 -23.021801 0 1309657 -23.021801 -23.021801 -6.4889938e-08 -1.116878e-08 -5.9884789e-08 -1.2361625e-07 -23.021801 0 Loop time of 1.77645 on 1 procs for 799 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 = -23.0213603062 -23.0218010004 -23.0218010004 Force two-norm initial, final = 0.131145 1.4516e-10 Force max component initial, final = 0.118817 1.27898e-10 Final line search alpha, max atom move = 1 1.27898e-10 Iterations, force evaluations = 799 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.502 | 1.502 | 1.502 | 0.0 | 84.55 Neigh | 0.019285 | 0.019285 | 0.019285 | 0.0 | 1.09 Comm | 0.087279 | 0.087279 | 0.087279 | 0.0 | 4.91 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.05 Other | | 0.1668 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 19 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 : 1309657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309657 -23.010654 -23.010654 53.301422 -28.935572 31.494754 157.34508 -23.010654 0 1309700 -23.011391 -23.011391 -0.42398719 4.0602334 10.244686 -15.576881 -23.011391 0 1309800 -23.011434 -23.011434 -0.29315996 -0.3592132 -1.2689553 0.7486886 -23.011434 0 1309900 -23.011434 -23.011434 0.40183957 0.51951845 0.11499262 0.57100764 -23.011434 0 1310000 -23.011435 -23.011435 -0.05924506 -0.10981561 -0.1418665 0.07394693 -23.011435 0 1310100 -23.011435 -23.011435 0.022301868 0.026076886 0.020884762 0.019943956 -23.011435 0 1310200 -23.011435 -23.011435 7.7241111e-05 -5.0686959e-05 0.00024027 4.2140297e-05 -23.011435 0 1310300 -23.011435 -23.011435 3.3614781e-05 3.3162331e-05 3.1644935e-05 3.6037078e-05 -23.011435 0 1310400 -23.011435 -23.011435 -1.7247254e-06 -1.6316057e-06 -9.4938299e-07 -2.5931875e-06 -23.011435 0 1310500 -23.011435 -23.011435 -8.9052612e-09 -1.8655662e-08 -2.5224888e-08 1.7164766e-08 -23.011435 0 1310600 -23.011435 -23.011435 2.8299917e-10 -5.1801307e-11 -1.4956197e-09 2.3964185e-09 -23.011435 0 1310645 -23.011435 -23.011435 2.2891802e-10 3.5897915e-10 1.2262989e-10 2.0514503e-10 -23.011435 0 Loop time of 2.26798 on 1 procs for 988 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 = -23.0106535882 -23.0114345761 -23.0114345761 Force two-norm initial, final = 0.175752 5.44767e-13 Force max component initial, final = 0.162843 3.71704e-13 Final line search alpha, max atom move = 1 3.71704e-13 Iterations, force evaluations = 988 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8345 | 1.8345 | 1.8345 | 0.0 | 80.89 Neigh | 0.039327 | 0.039327 | 0.039327 | 0.0 | 1.73 Comm | 0.087974 | 0.087974 | 0.087974 | 0.0 | 3.88 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.01 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.05 Other | | 0.3048 | | | 13.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 35 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 : 1310645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310645 -23.019598 -23.019598 -39.922709 -7.845757 2.3250433 -114.24741 -23.019598 0 1310700 -23.020065 -23.020065 -1.1920329 -4.8116191 0.76820431 0.4673162 -23.020065 0 1310800 -23.020079 -23.020079 0.37045411 -1.8324624 0.93933294 2.0044918 -23.020079 0 1310900 -23.020081 -23.020081 0.33383123 1.272474 0.43533246 -0.70631276 -23.020081 0 1311000 -23.020082 -23.020082 -0.15663679 -0.14178524 -0.17130616 -0.15681897 -23.020082 0 1311100 -23.020082 -23.020082 -0.016679035 0.0012376599 0.1241531 -0.17542786 -23.020082 0 1311200 -23.020082 -23.020082 0.00060925795 -0.0024760692 0.0018864239 0.0024174191 -23.020082 0 1311300 -23.020082 -23.020082 -4.2753731e-05 2.6300794e-05 9.9286321e-05 -0.00025384831 -23.020082 0 1311351 -23.020082 -23.020082 -1.8027297e-07 -1.6882727e-06 1.1157472e-06 3.1706484e-08 -23.020082 0 Loop time of 1.31749 on 1 procs for 706 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.019598051 -23.0200817563 -23.0200817563 Force two-norm initial, final = 0.123836 6.00478e-09 Force max component initial, final = 0.118277 1.74735e-09 Final line search alpha, max atom move = 0.5 8.73677e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0662 | 1.0662 | 1.0662 | 0.0 | 80.93 Neigh | 0.052176 | 0.052176 | 0.052176 | 0.0 | 3.96 Comm | 0.043647 | 0.043647 | 0.043647 | 0.0 | 3.31 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.06 Other | | 0.1544 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 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 : 1311351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311351 -23.008788 -23.008788 53.986347 -30.79956 34.976574 157.78203 -23.008788 0 1311400 -23.009553 -23.009553 -4.0674488 -2.9166358 0.049157138 -9.3348678 -23.009553 0 1311500 -23.009574 -23.009574 1.3276923 1.898926 0.88665204 1.1974989 -23.009574 0 1311600 -23.009577 -23.009577 0.069334845 -1.0718924 0.37077995 0.909117 -23.009577 0 1311700 -23.00958 -23.00958 0.394778 1.1927906 0.78725382 -0.79571044 -23.00958 0 1311800 -23.00958 -23.00958 0.24417918 0.1813499 0.27927815 0.2719095 -23.00958 0 1311900 -23.00958 -23.00958 -0.00023474072 -0.0038042943 0.001271672 0.0018284002 -23.00958 0 1312000 -23.00958 -23.00958 -2.8186229e-06 -2.1315871e-06 -2.4913693e-06 -3.8329123e-06 -23.00958 0 1312057 -23.00958 -23.00958 -2.2786474e-09 -2.467833e-09 -1.0952309e-08 6.5841993e-09 -23.00958 0 Loop time of 1.20009 on 1 procs for 706 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0087878792 -23.0095803754 -23.0095803754 Force two-norm initial, final = 0.177367 1.04011e-09 Force max component initial, final = 0.163304 2.50844e-10 Final line search alpha, max atom move = 0.5 1.25422e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0074 | 1.0074 | 1.0074 | 0.0 | 83.94 Neigh | 0.025408 | 0.025408 | 0.025408 | 0.0 | 2.12 Comm | 0.042138 | 0.042138 | 0.042138 | 0.0 | 3.51 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.07 Other | | 0.1242 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 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 : 1312057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312057 -22.998417 -22.998417 55.067697 -26.702718 31.249129 160.65668 -22.998417 0 1312100 -22.999163 -22.999163 0.032288889 1.0145877 3.5504648 -4.4681858 -22.999163 0 1312200 -22.999206 -22.999206 0.038462217 0.2085131 -0.099735827 0.0066093734 -22.999206 0 1312300 -22.999206 -22.999206 -0.40999892 -0.60521769 -0.54498076 -0.079798306 -22.999206 0 1312400 -22.999206 -22.999206 -0.033663549 -0.19804835 -0.089280234 0.18633794 -22.999206 0 1312500 -22.999206 -22.999206 0.14420653 0.12775098 0.11470186 0.19016674 -22.999206 0 1312600 -22.999206 -22.999206 0.02167839 -0.023815678 -0.0017247398 0.090575587 -22.999206 0 1312700 -22.999206 -22.999206 -0.0076754635 -0.015602893 -0.021802073 0.014378575 -22.999206 0 1312800 -22.999206 -22.999206 0.000229477 0.0019361473 -0.0025503221 0.0013026058 -22.999206 0 1312821 -22.999206 -22.999206 -0.0012403044 0.00022666951 -0.00040933988 -0.0035382427 -22.999206 0 Loop time of 1.27995 on 1 procs for 764 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 = -22.9984167692 -22.9992062462 -22.9992062462 Force two-norm initial, final = 0.178642 4.30878e-06 Force max component initial, final = 0.166333 3.66306e-06 Final line search alpha, max atom move = 1 3.66306e-06 Iterations, force evaluations = 764 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0784 | 1.0784 | 1.0784 | 0.0 | 84.26 Neigh | 0.023 | 0.023 | 0.023 | 0.0 | 1.80 Comm | 0.044883 | 0.044883 | 0.044883 | 0.0 | 3.51 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.07 Other | | 0.1325 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 Neighbor list builds = 19 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 : 1312821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312821 -22.989202 -22.989202 48.937247 -23.607071 26.557973 143.86084 -22.989202 0 1312900 -22.989832 -22.989832 -1.3019913 -1.6669154 0.015374784 -2.2544333 -22.989832 0 1313000 -22.989839 -22.989839 -0.82826845 -0.73783849 -1.2465713 -0.50039551 -22.989839 0 1313100 -22.989842 -22.989842 -0.54051558 -0.56054868 -1.1036616 0.042663522 -22.989842 0 1313200 -22.989845 -22.989845 0.18044561 -0.70850209 0.65891815 0.59092078 -22.989845 0 1313300 -22.989846 -22.989846 0.066145773 -0.23404164 0.27367845 0.15880051 -22.989846 0 1313400 -22.989846 -22.989846 0.033553609 0.20492653 -0.020126568 -0.084139133 -22.989846 0 1313500 -22.989846 -22.989846 0.0014187662 -0.0084014368 0.0026027115 0.010055024 -22.989846 0 1313556 -22.989846 -22.989846 5.6860569e-06 2.4859702e-05 -3.087741e-05 2.3075878e-05 -22.989846 0 Loop time of 1.22771 on 1 procs for 735 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9892020415 -22.9898457177 -22.9898457177 Force two-norm initial, final = 0.159774 7.36769e-07 Force max component initial, final = 0.148994 1.9822e-07 Final line search alpha, max atom move = 0.5 9.91102e-08 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0138 | 1.0138 | 1.0138 | 0.0 | 82.58 Neigh | 0.036719 | 0.036719 | 0.036719 | 0.0 | 2.99 Comm | 0.044497 | 0.044497 | 0.044497 | 0.0 | 3.62 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.07 Other | | 0.1317 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 29 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313556 -22.981529 -22.981529 41.641296 -18.046668 21.448163 121.52239 -22.981529 0 1313600 -22.98196 -22.98196 -3.6516502 -1.0035916 -6.227447 -3.723912 -22.98196 0 1313700 -22.981987 -22.981987 0.58650845 -0.19666464 1.9846984 -0.028508424 -22.981987 0 1313800 -22.981988 -22.981988 0.20206726 0.4147592 -0.36453239 0.55597498 -22.981988 0 1313900 -22.981988 -22.981988 -0.022096802 -0.052875293 -0.0014315273 -0.011983586 -22.981988 0 1314000 -22.981988 -22.981988 0.0015424536 0.0050966235 -0.0074055455 0.0069362828 -22.981988 0 1314100 -22.981988 -22.981988 5.5636395e-06 -5.9477844e-07 1.6897432e-05 3.8826557e-07 -22.981988 0 1314200 -22.981988 -22.981988 5.4599443e-07 5.6626619e-07 7.2840544e-07 3.4331166e-07 -22.981988 0 1314300 -22.981988 -22.981988 -3.7626591e-09 4.3591556e-09 -5.3074674e-09 -1.0339666e-08 -22.981988 0 1314369 -22.981988 -22.981988 3.2901484e-09 2.3508867e-09 2.9495823e-09 4.5699762e-09 -22.981988 0 Loop time of 1.38631 on 1 procs for 813 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 = -22.9815294306 -22.9819883093 -22.9819883093 Force two-norm initial, final = 0.134442 7.60722e-12 Force max component initial, final = 0.125897 4.73439e-12 Final line search alpha, max atom move = 1 4.73439e-12 Iterations, force evaluations = 813 1625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1506 | 1.1506 | 1.1506 | 0.0 | 83.00 Neigh | 0.037231 | 0.037231 | 0.037231 | 0.0 | 2.69 Comm | 0.049661 | 0.049661 | 0.049661 | 0.0 | 3.58 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.07 Other | | 0.1477 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 31 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 : 1314369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314369 -22.975603 -22.975603 30.765926 -14.926996 15.294073 91.930702 -22.975603 0 1314400 -22.975862 -22.975862 -6.4599838 -3.4869717 -16.123425 0.2304449 -22.975862 0 1314500 -22.975879 -22.975879 0.022578464 -0.13905396 -0.25981207 0.46660142 -22.975879 0 1314600 -22.97588 -22.97588 0.29772467 0.36106982 0.38327676 0.14882742 -22.97588 0 1314700 -22.97588 -22.97588 0.0033117779 0.050028598 -0.042030255 0.0019369904 -22.97588 0 1314800 -22.975881 -22.975881 -0.00059869325 -0.0011544441 2.4336756e-05 -0.00066597244 -22.975881 0 1314900 -22.975881 -22.975881 -1.3225569e-07 1.0167911e-06 -2.6794016e-06 1.2658434e-06 -22.975881 0 1315000 -22.975881 -22.975881 2.4940606e-08 1.0137504e-07 -1.443102e-07 1.1775697e-07 -22.975881 0 1315100 -22.975881 -22.975881 2.0299655e-10 4.8124412e-10 7.4991167e-10 -6.2216613e-10 -22.975881 0 1315200 -22.975881 -22.975881 -3.1554871e-10 1.0363287e-09 -8.0936784e-10 -1.173607e-09 -22.975881 0 1315206 -22.975881 -22.975881 2.3017965e-10 -8.1507239e-10 5.4553976e-10 9.6007158e-10 -22.975881 0 Loop time of 1.38213 on 1 procs for 837 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 = -22.9756028991 -22.9758805016 -22.9758805016 Force two-norm initial, final = 0.101901 1.67536e-12 Force max component initial, final = 0.0952659 9.94888e-13 Final line search alpha, max atom move = 1 9.94888e-13 Iterations, force evaluations = 837 1673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.163 | 1.163 | 1.163 | 0.0 | 84.15 Neigh | 0.017182 | 0.017182 | 0.017182 | 0.0 | 1.24 Comm | 0.049743 | 0.049743 | 0.049743 | 0.0 | 3.60 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.07 Other | | 0.151 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59773 ave 59773 max 59773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59773 Ave neighs/atom = 515.284 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 : 1315206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315206 -22.97151 -22.97151 20.914137 -11.03531 10.637212 63.140508 -22.97151 0 1315300 -22.971641 -22.971641 0.0018832408 0.18685746 0.075375758 -0.25658349 -22.971641 0 1315400 -22.971642 -22.971642 -0.0014385341 -0.005266246 -0.01543112 0.016381764 -22.971642 0 1315500 -22.971642 -22.971642 7.2512335e-05 -6.4779715e-05 -0.00018292554 0.00046524226 -22.971642 0 1315593 -22.971642 -22.971642 -1.0974883e-07 -1.4712743e-06 -1.5211741e-06 2.6632019e-06 -22.971642 0 Loop time of 0.640988 on 1 procs for 387 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9715095754 -22.9716420552 -22.9716420552 Force two-norm initial, final = 0.070168 2.26433e-08 Force max component initial, final = 0.0654452 6.01013e-09 Final line search alpha, max atom move = 0.5 3.00506e-09 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53136 | 0.53136 | 0.53136 | 0.0 | 82.90 Neigh | 0.017298 | 0.017298 | 0.017298 | 0.0 | 2.70 Comm | 0.023417 | 0.023417 | 0.023417 | 0.0 | 3.65 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.07 Other | | 0.06839 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 15 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315593 -22.969279 -22.969279 12.193598 -5.158097 5.823343 35.915548 -22.969279 0 1315600 -22.969306 -22.969306 2.7343907 2.0461846 2.2981928 3.8587945 -22.969306 0 1315700 -22.969319 -22.969319 -0.1011573 -1.8927747 0.46612311 1.1231797 -22.969319 0 1315800 -22.96932 -22.96932 -0.42821558 -0.15048255 -0.36968232 -0.76448188 -22.96932 0 1315900 -22.969321 -22.969321 -0.14774776 -0.20969064 0.058155357 -0.291708 -22.969321 0 1316000 -22.969321 -22.969321 -0.0071724213 -0.017280008 -0.0018529349 -0.002384321 -22.969321 0 1316100 -22.969321 -22.969321 -0.00064503901 -0.00093036392 -0.00066245295 -0.00034230017 -22.969321 0 1316200 -22.969321 -22.969321 -5.7341885e-06 1.4300837e-05 -2.8442889e-05 -3.0605135e-06 -22.969321 0 1316209 -22.969321 -22.969321 6.7900164e-06 6.0222596e-06 6.5660086e-06 7.7817811e-06 -22.969321 0 Loop time of 1.00737 on 1 procs for 616 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 = -22.9692793053 -22.9693206048 -22.9693206048 Force two-norm initial, final = 0.0395956 1.61339e-08 Force max component initial, final = 0.0372318 8.06695e-09 Final line search alpha, max atom move = 1 8.06695e-09 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85259 | 0.85259 | 0.85259 | 0.0 | 84.63 Neigh | 0.0066223 | 0.0066223 | 0.0066223 | 0.0 | 0.66 Comm | 0.036744 | 0.036744 | 0.036744 | 0.0 | 3.65 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.07 Other | | 0.1106 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59640 ave 59640 max 59640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59640 Ave neighs/atom = 514.138 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 : 1316209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316209 -22.968912 -22.968912 2.1499606 -0.98759178 1.0359456 6.4015278 -22.968912 0 1316300 -22.968914 -22.968914 0.0063671644 0.0061853248 0.012283783 0.00063238536 -22.968914 0 1316400 -22.968914 -22.968914 0.0032840954 0.0023915959 -0.012218568 0.019679258 -22.968914 0 1316500 -22.968914 -22.968914 0.0011885776 0.0020363974 -0.00048476837 0.0020141039 -22.968914 0 1316565 -22.968914 -22.968914 -7.9492839e-05 -8.0570223e-05 -8.0750837e-05 -7.7157456e-05 -22.968914 0 Loop time of 0.62207 on 1 procs for 356 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 = -22.968912217 -22.9689135791 -22.9689135791 Force two-norm initial, final = 0.00707537 1.72087e-07 Force max component initial, final = 0.0066367 8.37186e-08 Final line search alpha, max atom move = 1 8.37186e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52905 | 0.52905 | 0.52905 | 0.0 | 85.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022566 | 0.022566 | 0.022566 | 0.0 | 3.63 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.07 Other | | 0.06995 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316565 -22.970406 -22.970406 -7.8472403 3.2260692 -3.7642069 -23.003583 -22.970406 0 1316600 -22.970421 -22.970421 -1.4232795 -1.594007 -2.0500582 -0.62577321 -22.970421 0 1316700 -22.970423 -22.970423 0.65993419 -0.046646072 0.47239113 1.5540575 -22.970423 0 1316800 -22.970423 -22.970423 -0.085960537 0.10652565 -0.063736193 -0.30067107 -22.970423 0 1316900 -22.970423 -22.970423 0.03027591 0.029563009 -0.076902938 0.13816766 -22.970423 0 1317000 -22.970423 -22.970423 -0.018177001 -0.014646132 -0.033505305 -0.0063795641 -22.970423 0 1317100 -22.970423 -22.970423 -0.011875013 -0.015796738 -0.017700016 -0.0021282853 -22.970423 0 1317200 -22.970423 -22.970423 -0.0059886831 -0.0083688007 -0.0080803881 -0.0015168605 -22.970423 0 1317206 -22.970423 -22.970423 -0.0035507494 -0.001996412 -0.0023469216 -0.0063089146 -22.970423 0 Loop time of 1.05262 on 1 procs for 641 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 = -22.9704064367 -22.9704231497 -22.9704231497 Force two-norm initial, final = 0.0252934 8.39975e-06 Force max component initial, final = 0.023849 6.5408e-06 Final line search alpha, max atom move = 1 6.5408e-06 Iterations, force evaluations = 641 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89102 | 0.89102 | 0.89102 | 0.0 | 84.65 Neigh | 0.0078881 | 0.0078881 | 0.0078881 | 0.0 | 0.75 Comm | 0.038302 | 0.038302 | 0.038302 | 0.0 | 3.64 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.07 Other | | 0.1145 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 1317206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317206 -22.973764 -22.973764 -15.558519 9.0319261 -7.8488155 -47.858667 -22.973764 0 1317300 -22.973846 -22.973846 -0.24392559 -1.0858316 1.0641029 -0.71004814 -22.973846 0 1317400 -22.973846 -22.973846 -0.019288838 0.0090053765 -0.091948496 0.025076606 -22.973846 0 1317500 -22.973846 -22.973846 -0.011384465 -0.019423875 -0.0018107625 -0.012918757 -22.973846 0 1317597 -22.973846 -22.973846 -1.6096153e-06 -1.2009486e-06 -1.6209969e-06 -2.0069004e-06 -22.973846 0 Loop time of 0.665509 on 1 procs for 391 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.973764152 -22.973845968 -22.973845968 Force two-norm initial, final = 0.0532744 4.73103e-08 Force max component initial, final = 0.0496149 1.06209e-08 Final line search alpha, max atom move = 0.5 5.31047e-09 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56121 | 0.56121 | 0.56121 | 0.0 | 84.33 Neigh | 0.009413 | 0.009413 | 0.009413 | 0.0 | 1.41 Comm | 0.023449 | 0.023449 | 0.023449 | 0.0 | 3.52 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.07 Other | | 0.07091 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317597 -22.978962 -22.978962 -25.493807 11.117934 -12.081704 -75.51765 -22.978962 0 1317600 -22.978991 -22.978991 8.8956881 -55.7497 9.1326784 73.304086 -22.978991 0 1317700 -22.97916 -22.97916 0.20594405 0.51612392 0.27376093 -0.1720527 -22.97916 0 1317800 -22.97916 -22.97916 -0.1995391 -0.16258731 -0.11793038 -0.31809961 -22.97916 0 1317900 -22.97916 -22.97916 -0.005290163 -0.011509339 -0.01622682 0.01186567 -22.97916 0 1318000 -22.97916 -22.97916 0.002560437 0.0044125893 -0.0052468889 0.0085156104 -22.97916 0 1318008 -22.97916 -22.97916 0.0061461868 0.0072742245 0.0030992995 0.0080650362 -22.97916 0 Loop time of 0.704237 on 1 procs for 411 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 = -22.9789619183 -22.9791601781 -22.9791601781 Force two-norm initial, final = 0.0833183 1.17233e-05 Force max component initial, final = 0.0782799 8.36014e-06 Final line search alpha, max atom move = 1 8.36014e-06 Iterations, force evaluations = 411 821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58027 | 0.58027 | 0.58027 | 0.0 | 82.40 Neigh | 0.02618 | 0.02618 | 0.02618 | 0.0 | 3.72 Comm | 0.024968 | 0.024968 | 0.024968 | 0.0 | 3.55 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.07 Other | | 0.07219 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 1318008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318008 -22.985937 -22.985937 -33.464398 15.603239 -16.293472 -99.702963 -22.985937 0 1318100 -22.986284 -22.986284 0.39876623 -1.8272228 0.49662167 2.5268998 -22.986284 0 1318200 -22.986286 -22.986286 0.32991187 -0.29057623 1.1711843 0.10912757 -22.986286 0 1318300 -22.986287 -22.986287 0.22484753 0.98747036 0.11254315 -0.42547093 -22.986287 0 1318400 -22.986287 -22.986287 0.090509426 0.086795994 0.093971758 0.090760526 -22.986287 0 1318500 -22.986287 -22.986287 0.0070291116 0.0072897155 0.011825913 0.001971706 -22.986287 0 1318600 -22.986287 -22.986287 0.00043219966 0.00043231198 0.00049458505 0.00036970196 -22.986287 0 1318700 -22.986287 -22.986287 1.7855255e-06 6.4183143e-06 1.8219069e-06 -2.8836448e-06 -22.986287 0 1318800 -22.986287 -22.986287 1.9962831e-10 6.9780466e-08 -2.6690891e-08 -4.249069e-08 -22.986287 0 1318869 -22.986287 -22.986287 -2.3129777e-10 -3.368792e-09 4.727373e-10 2.2021614e-09 -22.986287 0 Loop time of 1.45034 on 1 procs for 861 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 = -22.9859369312 -22.9862874198 -22.9862874198 Force two-norm initial, final = 0.110177 6.95187e-12 Force max component initial, final = 0.103331 3.49036e-12 Final line search alpha, max atom move = 1 3.49036e-12 Iterations, force evaluations = 861 1721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2277 | 1.2277 | 1.2277 | 0.0 | 84.65 Neigh | 0.014272 | 0.014272 | 0.014272 | 0.0 | 0.98 Comm | 0.051357 | 0.051357 | 0.051357 | 0.0 | 3.54 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.07 Other | | 0.1557 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 1318869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318869 -22.994527 -22.994527 -41.017105 18.590159 -21.331923 -120.30955 -22.994527 0 1318900 -22.995003 -22.995003 16.81505 2.4468074 41.996941 6.0014006 -22.995003 0 1319000 -22.995047 -22.995047 -0.094680818 -0.20370893 0.16568557 -0.24601909 -22.995047 0 1319100 -22.995047 -22.995047 -0.047536568 -0.17572626 -0.059361876 0.092478435 -22.995047 0 1319200 -22.995047 -22.995047 0.0062983353 0.0067900884 0.0079209398 0.0041839777 -22.995047 0 1319300 -22.995047 -22.995047 -0.0019620671 -0.0010386182 -0.00106107 -0.0037865132 -22.995047 0 1319400 -22.995047 -22.995047 -1.2153042e-05 0.00010425365 -5.089336e-05 -8.9819411e-05 -22.995047 0 1319500 -22.995047 -22.995047 2.293979e-06 9.4587901e-06 6.747799e-06 -9.3246523e-06 -22.995047 0 1319580 -22.995047 -22.995047 2.7677263e-09 2.9541569e-08 1.7679612e-08 -3.8918002e-08 -22.995047 0 Loop time of 1.21039 on 1 procs for 711 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9945269804 -22.9950474951 -22.9950474951 Force two-norm initial, final = 0.13321 2.74187e-10 Force max component initial, final = 0.124657 7.53089e-11 Final line search alpha, max atom move = 0.5 3.76544e-11 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0146 | 1.0146 | 1.0146 | 0.0 | 83.82 Neigh | 0.022074 | 0.022074 | 0.022074 | 0.0 | 1.82 Comm | 0.043599 | 0.043599 | 0.043599 | 0.0 | 3.60 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.07 Other | | 0.1291 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 1319580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319580 -23.004403 -23.004403 -46.481892 21.876936 -25.670696 -135.65192 -23.004403 0 1319600 -23.004987 -23.004987 -26.255799 -11.958511 -27.503794 -39.305092 -23.004987 0 1319700 -23.005074 -23.005074 2.296103 3.9257004 0.62970239 2.3329063 -23.005074 0 1319800 -23.005076 -23.005076 0.12216318 0.58404053 -0.21551264 -0.0020383413 -23.005076 0 1319900 -23.005077 -23.005077 0.27871027 0.40138833 -0.11840565 0.55314813 -23.005077 0 1320000 -23.005077 -23.005077 -0.0045168129 -0.0046818726 -0.0070729362 -0.0017956301 -23.005077 0 1320100 -23.005077 -23.005077 -2.448502e-05 -7.2543522e-05 -5.0954442e-05 5.0042905e-05 -23.005077 0 1320200 -23.005077 -23.005077 -6.3795932e-07 1.3270323e-07 -3.479113e-07 -1.6986699e-06 -23.005077 0 1320300 -23.005077 -23.005077 -1.3169242e-08 3.4210264e-07 -1.2022173e-07 -2.6138864e-07 -23.005077 0 1320308 -23.005077 -23.005077 1.188906e-08 1.4626815e-08 3.3265461e-08 -1.2225096e-08 -23.005077 0 Loop time of 1.23058 on 1 procs for 728 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0044034349 -23.0050767746 -23.0050767746 Force two-norm initial, final = 0.150621 2.37249e-10 Force max component initial, final = 0.140513 4.70236e-11 Final line search alpha, max atom move = 0.5 2.35118e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0188 | 1.0188 | 1.0188 | 0.0 | 82.79 Neigh | 0.03683 | 0.03683 | 0.03683 | 0.0 | 2.99 Comm | 0.044621 | 0.044621 | 0.044621 | 0.0 | 3.63 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.07 Other | | 0.1293 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 1320308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320308 -23.01496 -23.01496 -47.768412 25.785492 -28.709134 -140.38159 -23.01496 0 1320400 -23.015696 -23.015696 -0.40421531 0.022757295 -1.0539825 -0.18142072 -23.015696 0 1320500 -23.015699 -23.015699 0.049011998 -0.093357487 0.24097083 -0.00057734497 -23.015699 0 1320600 -23.015699 -23.015699 -7.8499999e-06 0.0010409488 -0.00046822229 -0.00059627648 -23.015699 0 1320626 -23.015699 -23.015699 -0.00016551685 -0.00014857676 -0.00018132629 -0.00016664749 -23.015699 0 Loop time of 0.614783 on 1 procs for 318 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 = -23.0149601208 -23.0156988894 -23.0156988894 Force two-norm initial, final = 0.156918 3.63287e-07 Force max component initial, final = 0.145363 1.87714e-07 Final line search alpha, max atom move = 1 1.87714e-07 Iterations, force evaluations = 318 635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50755 | 0.50755 | 0.50755 | 0.0 | 82.56 Neigh | 0.027362 | 0.027362 | 0.027362 | 0.0 | 4.45 Comm | 0.020969 | 0.020969 | 0.020969 | 0.0 | 3.41 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.06 Other | | 0.05844 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 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 : 1320626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320626 -23.02506 -23.02506 -44.864296 28.022244 -31.290861 -131.32427 -23.02506 0 1320700 -23.025705 -23.025705 -1.7776383 -3.3239511 -5.4280386 3.4190747 -23.025705 0 1320800 -23.025716 -23.025716 -0.058971798 0.14392142 -0.75815688 0.43732006 -23.025716 0 1320900 -23.025716 -23.025716 0.13315226 0.11337642 0.10064564 0.18543474 -23.025716 0 1321000 -23.025716 -23.025716 -0.0025738997 -0.0017853981 0.0025507666 -0.0084870675 -23.025716 0 1321100 -23.025716 -23.025716 -0.0065546822 -0.0080487467 -0.0070441238 -0.004571176 -23.025716 0 1321200 -23.025716 -23.025716 -2.2289412e-05 0.0001276857 -0.00015784982 -3.670412e-05 -23.025716 0 1321267 -23.025716 -23.025716 2.9965035e-06 1.4057944e-07 -3.2194067e-07 9.1708719e-06 -23.025716 0 Loop time of 1.58595 on 1 procs for 641 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 = -23.0250602341 -23.0257163782 -23.0257163782 Force two-norm initial, final = 0.148534 9.5834e-09 Force max component initial, final = 0.135939 9.49381e-09 Final line search alpha, max atom move = 1 9.49381e-09 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2798 | 1.2798 | 1.2798 | 0.0 | 80.69 Neigh | 0.069374 | 0.069374 | 0.069374 | 0.0 | 4.37 Comm | 0.048957 | 0.048957 | 0.048957 | 0.0 | 3.09 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.05 Other | | 0.187 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 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 : 1321267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321267 -23.033015 -23.033015 -34.642865 29.35706 -31.779664 -101.50599 -23.033015 0 1321300 -23.033383 -23.033383 -1.0445337 -1.7359769 -1.5873734 0.18974933 -23.033383 0 1321400 -23.033408 -23.033408 0.22458188 0.47817074 0.24952126 -0.053946345 -23.033408 0 1321500 -23.033408 -23.033408 0.01323747 -0.0095185024 0.02674196 0.022488952 -23.033408 0 1321600 -23.033408 -23.033408 0.0098392427 -0.00083163831 0.0057739304 0.024575436 -23.033408 0 1321633 -23.033408 -23.033408 2.1198331e-05 -3.8981761e-05 0.00017399846 -7.1421708e-05 -23.033408 0 Loop time of 0.582714 on 1 procs for 366 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.033014677 -23.0334078337 -23.0334078337 Force two-norm initial, final = 0.118607 1.05271e-06 Force max component initial, final = 0.105041 3.06301e-07 Final line search alpha, max atom move = 0.5 1.5315e-07 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47834 | 0.47834 | 0.47834 | 0.0 | 82.09 Neigh | 0.028054 | 0.028054 | 0.028054 | 0.0 | 4.81 Comm | 0.020386 | 0.020386 | 0.020386 | 0.0 | 3.50 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.06 Other | | 0.05547 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 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 : 1321633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321633 -23.036672 -23.036672 -14.985666 30.010028 -29.049041 -45.917984 -23.036672 0 1321700 -23.036754 -23.036754 -0.3640138 -0.28729541 -0.3177563 -0.48698969 -23.036754 0 1321800 -23.036755 -23.036755 0.08509702 0.15054292 -0.001786391 0.10653453 -23.036755 0 1321900 -23.036755 -23.036755 0.07929344 0.092634883 0.11642329 0.028822143 -23.036755 0 1322000 -23.036755 -23.036755 0.0036702197 0.03084803 -0.036005783 0.016168412 -23.036755 0 1322100 -23.036755 -23.036755 0.00018577496 0.00053850376 -0.0012116735 0.0012304947 -23.036755 0 1322154 -23.036755 -23.036755 0.0025210637 0.0034996565 0.001404383 0.0026591517 -23.036755 0 Loop time of 0.840142 on 1 procs for 521 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 = -23.0366723313 -23.0367551258 -23.0367551258 Force two-norm initial, final = 0.0658649 4.81219e-06 Force max component initial, final = 0.0475065 3.61979e-06 Final line search alpha, max atom move = 1 3.61979e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71509 | 0.71509 | 0.71509 | 0.0 | 85.12 Neigh | 0.010319 | 0.010319 | 0.010319 | 0.0 | 1.23 Comm | 0.028854 | 0.028854 | 0.028854 | 0.0 | 3.43 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.07 Other | | 0.08521 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 1322154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322154 -23.034227 -23.034227 12.114725 27.650219 -23.728898 32.422853 -23.034227 0 1322200 -23.034265 -23.034265 -0.24492915 0.41547967 0.19633256 -1.3465997 -23.034265 0 1322300 -23.034266 -23.034266 -0.010426227 -0.17816441 -0.12613268 0.27301841 -23.034266 0 1322400 -23.034266 -23.034266 0.074781284 0.027261925 0.0075619106 0.18952002 -23.034266 0 1322500 -23.034266 -23.034266 -0.022581985 -0.024890151 -0.022294101 -0.020561703 -23.034266 0 1322600 -23.034266 -23.034266 -0.0030269869 0.0024465471 -0.01722677 0.0056992625 -23.034266 0 1322700 -23.034266 -23.034266 0.0016442177 0.0015401732 0.001597756 0.0017947239 -23.034266 0 1322737 -23.034266 -23.034266 4.2673165e-06 -3.4807997e-05 0.00010087431 -5.326436e-05 -23.034266 0 Loop time of 0.918576 on 1 procs for 583 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 = -23.0342265299 -23.0342659871 -23.0342659871 Force two-norm initial, final = 0.0515129 1.24867e-07 Force max component initial, final = 0.0335413 1.04372e-07 Final line search alpha, max atom move = 1 1.04372e-07 Iterations, force evaluations = 583 1165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80239 | 0.80239 | 0.80239 | 0.0 | 87.35 Neigh | 0.0018749 | 0.0018749 | 0.0018749 | 0.0 | 0.20 Comm | 0.029072 | 0.029072 | 0.029072 | 0.0 | 3.16 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.07 Other | | 0.08449 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 1322737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322737 -23.025402 -23.025402 42.922421 23.268015 -14.688162 120.18741 -23.025402 0 1322800 -23.025873 -23.025873 0.15550048 -12.286333 -2.8003673 15.553202 -23.025873 0 1322900 -23.02588 -23.02588 0.022014169 -0.073519106 0.035318087 0.10424353 -23.02588 0 1323000 -23.02588 -23.02588 0.014591361 -0.036006275 0.029511239 0.050269119 -23.02588 0 1323100 -23.02588 -23.02588 0.00071331721 0.0012720852 -0.010751602 0.011619468 -23.02588 0 1323193 -23.02588 -23.02588 -0.005258049 -0.0022897824 -0.0065850832 -0.0068992814 -23.02588 0 Loop time of 1.08249 on 1 procs for 456 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 = -23.0254021115 -23.0258801821 -23.0258801821 Force two-norm initial, final = 0.133118 1.01775e-05 Force max component initial, final = 0.124342 7.13739e-06 Final line search alpha, max atom move = 1 7.13739e-06 Iterations, force evaluations = 456 911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91054 | 0.91054 | 0.91054 | 0.0 | 84.12 Neigh | 0.030545 | 0.030545 | 0.030545 | 0.0 | 2.82 Comm | 0.026206 | 0.026206 | 0.026206 | 0.0 | 2.42 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.01 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.04 Other | | 0.1146 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 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 : 1323193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323193 -23.011853 -23.011853 66.980798 14.696824 -6.7505163 192.99609 -23.011853 0 1323200 -23.012645 -23.012645 16.896439 12.193386 13.904014 24.591917 -23.012645 0 1323300 -23.013024 -23.013024 -2.1563225 -3.0717083 2.2506201 -5.6478794 -23.013024 0 1323400 -23.013028 -23.013028 0.61500055 -0.035367197 0.63876953 1.2415993 -23.013028 0 1323500 -23.013029 -23.013029 -0.15329231 0.010872602 -0.21097743 -0.2597721 -23.013029 0 1323600 -23.013029 -23.013029 0.16605097 0.18208256 0.11187494 0.2041954 -23.013029 0 1323700 -23.013029 -23.013029 0.0096116935 0.0088506686 0.006461231 0.013523181 -23.013029 0 1323800 -23.013029 -23.013029 0.0026354343 0.0030990956 0.003466741 0.0013404662 -23.013029 0 1323900 -23.013029 -23.013029 -4.2469752e-05 -8.4392664e-05 -4.540979e-06 -3.8475614e-05 -23.013029 0 1323998 -23.013029 -23.013029 6.6834733e-06 1.4660163e-05 6.255106e-06 -8.6484883e-07 -23.013029 0 Loop time of 1.34897 on 1 procs for 805 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 = -23.0118527802 -23.013029085 -23.013029085 Force two-norm initial, final = 0.2095 1.68365e-08 Force max component initial, final = 0.199718 1.5178e-08 Final line search alpha, max atom move = 1 1.5178e-08 Iterations, force evaluations = 805 1609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1371 | 1.1371 | 1.1371 | 0.0 | 84.30 Neigh | 0.034664 | 0.034664 | 0.034664 | 0.0 | 2.57 Comm | 0.045661 | 0.045661 | 0.045661 | 0.0 | 3.38 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.06 Other | | 0.1305 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 1323998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323998 -22.996089 -22.996089 80.668754 4.3911735 -0.34963565 237.96472 -22.996089 0 1324000 -22.996206 -22.996206 6.6860752 30.363756 32.870029 -43.175559 -22.996206 0 1324100 -22.997802 -22.997802 0.3925286 0.26178612 -0.73365068 1.6494504 -22.997802 0 1324200 -22.997805 -22.997805 0.46762697 0.48052261 0.4489996 0.4733587 -22.997805 0 1324300 -22.997805 -22.997805 -0.07423089 -0.080080081 -0.065910272 -0.076702316 -22.997805 0 1324375 -22.997805 -22.997805 -9.1596903e-05 0.00021373682 -8.3387019e-05 -0.00040514051 -22.997805 0 Loop time of 0.682868 on 1 procs for 377 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9960889444 -22.9978047416 -22.9978047416 Force two-norm initial, final = 0.257432 1.1233e-06 Force max component initial, final = 0.24635 4.19382e-07 Final line search alpha, max atom move = 0.5 2.09691e-07 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54519 | 0.54519 | 0.54519 | 0.0 | 79.84 Neigh | 0.05597 | 0.05597 | 0.05597 | 0.0 | 8.20 Comm | 0.023237 | 0.023237 | 0.023237 | 0.0 | 3.40 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.06 Other | | 0.05799 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 49 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 : 1324375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324375 -22.980152 -22.980152 85.313471 -3.3778462 3.9631008 255.35516 -22.980152 0 1324400 -22.981897 -22.981897 -9.8668519 -33.046698 -6.8849484 10.331091 -22.981897 0 1324500 -22.982061 -22.982061 -0.33600234 -0.60957977 0.012316484 -0.41074372 -22.982061 0 1324600 -22.982061 -22.982061 -0.03144902 -0.06749193 -0.082451656 0.055596525 -22.982061 0 1324700 -22.982061 -22.982061 -0.0093721078 -0.01099712 -0.0075129876 -0.0096062159 -22.982061 0 1324800 -22.982061 -22.982061 -8.1017519e-05 3.328961e-05 8.1218045e-05 -0.00035756021 -22.982061 0 1324900 -22.982061 -22.982061 -3.2579501e-05 -2.4421541e-05 -2.6726735e-05 -4.6590227e-05 -22.982061 0 1325000 -22.982061 -22.982061 -1.0242716e-07 -9.4045977e-08 -9.9312601e-08 -1.1392291e-07 -22.982061 0 1325084 -22.982061 -22.982061 -8.4475799e-11 1.1834124e-09 -2.4201794e-09 9.8333963e-10 -22.982061 0 Loop time of 1.23989 on 1 procs for 709 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9801523104 -22.9820612646 -22.9820612646 Force two-norm initial, final = 0.276016 8.2824e-12 Force max component initial, final = 0.264481 2.50783e-12 Final line search alpha, max atom move = 0.5 1.25392e-12 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0473 | 1.0473 | 1.0473 | 0.0 | 84.47 Neigh | 0.037401 | 0.037401 | 0.037401 | 0.0 | 3.02 Comm | 0.040319 | 0.040319 | 0.040319 | 0.0 | 3.25 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.06 Other | | 0.1139 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 34 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 : 1325084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325084 -22.965226 -22.965226 82.647038 -8.2440877 5.8509226 250.33428 -22.965226 0 1325100 -22.966789 -22.966789 19.447456 24.893768 17.356599 16.092003 -22.966789 0 1325200 -22.967024 -22.967024 -0.038337569 0.31592015 0.42189032 -0.85282318 -22.967024 0 1325300 -22.967026 -22.967026 -0.22363367 -0.35245739 0.1405963 -0.45903992 -22.967026 0 1325400 -22.967026 -22.967026 -0.04933752 0.050322212 -0.055878368 -0.14245641 -22.967026 0 1325500 -22.967026 -22.967026 0.0025954103 0.0010002257 0.013661806 -0.0068758008 -22.967026 0 1325600 -22.967026 -22.967026 -0.0015482932 -0.0015555761 -0.0033264282 0.00023712482 -22.967026 0 1325700 -22.967026 -22.967026 0.0022175551 0.0032244422 0.0019972329 0.0014309902 -22.967026 0 1325790 -22.967026 -22.967026 1.796958e-06 1.6309565e-05 -4.8619437e-06 -6.056747e-06 -22.967026 0 Loop time of 1.14495 on 1 procs for 706 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9652255206 -22.9670264103 -22.9670264103 Force two-norm initial, final = 0.270544 1.00016e-06 Force max component initial, final = 0.259416 2.02719e-07 Final line search alpha, max atom move = 0.5 1.0136e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96272 | 0.96272 | 0.96272 | 0.0 | 84.08 Neigh | 0.034329 | 0.034329 | 0.034329 | 0.0 | 3.00 Comm | 0.038817 | 0.038817 | 0.038817 | 0.0 | 3.39 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.07 Other | | 0.1082 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59614 ave 59614 max 59614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59614 Ave neighs/atom = 513.914 Neighbor list builds = 31 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 : 1325790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325790 -22.951873 -22.951873 76.010664 -11.358702 6.4393928 232.9513 -22.951873 0 1325800 -22.953102 -22.953102 29.374383 62.239013 -15.294943 41.17908 -22.953102 0 1325900 -22.953407 -22.953407 0.048796325 2.6424848 -4.7446489 2.2485531 -22.953407 0 1326000 -22.953409 -22.953409 0.24337894 -0.13594494 0.039665421 0.82641635 -22.953409 0 1326100 -22.953409 -22.953409 0.012072927 -0.23587137 0.017532453 0.2545577 -22.953409 0 1326200 -22.953409 -22.953409 -0.048707717 -0.082864632 -0.0023158727 -0.060942645 -22.953409 0 1326300 -22.953409 -22.953409 0.024965159 0.061921996 0.033429639 -0.020456159 -22.953409 0 1326400 -22.953409 -22.953409 -0.00093292833 -0.0039401853 -0.0065861347 0.0077275351 -22.953409 0 1326500 -22.953409 -22.953409 -0.00068492244 -0.0029574799 -0.0031557432 0.0040584558 -22.953409 0 1326600 -22.953409 -22.953409 -0.00059311814 -0.0021982967 -0.0040784465 0.0044973887 -22.953409 0 1326700 -22.953409 -22.953409 2.6266114e-05 -0.00053092182 -0.0025012066 0.0031109267 -22.953409 0 1326800 -22.953409 -22.953409 6.8351833e-05 -0.0001001342 -0.00070783188 0.0010130216 -22.953409 0 1326847 -22.953409 -22.953409 -4.1969787e-07 -2.6618636e-06 2.3697268e-06 -9.6695679e-07 -22.953409 0 Loop time of 1.98847 on 1 procs for 1057 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9518734964 -22.9534087064 -22.9534087064 Force two-norm initial, final = 0.251642 1.85042e-07 Force max component initial, final = 0.241529 3.84502e-08 Final line search alpha, max atom move = 0.5 1.92251e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7138 | 1.7138 | 1.7138 | 0.0 | 86.19 Neigh | 0.031247 | 0.031247 | 0.031247 | 0.0 | 1.57 Comm | 0.074927 | 0.074927 | 0.074927 | 0.0 | 3.77 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.0011346 | 0.0011346 | 0.0011346 | 0.0 | 0.06 Other | | 0.1671 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59606 ave 59606 max 59606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59606 Ave neighs/atom = 513.845 Neighbor list builds = 29 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 : 1326847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326847 -22.940378 -22.940378 65.819316 -13.045202 6.5438369 203.95931 -22.940378 0 1326900 -22.941528 -22.941528 3.1487215 6.1275403 -11.136965 14.455589 -22.941528 0 1327000 -22.941568 -22.941568 1.2069776 0.29281448 2.6419172 0.68620104 -22.941568 0 1327100 -22.941568 -22.941568 0.023922554 -0.049310335 -0.0081355458 0.12921354 -22.941568 0 1327200 -22.941568 -22.941568 0.01308425 -0.29652644 0.21621603 0.11956316 -22.941568 0 1327300 -22.941568 -22.941568 -0.0040483449 -0.0091059382 0.0034822951 -0.0065213917 -22.941568 0 1327400 -22.941568 -22.941568 -0.00010651995 -0.00016397598 -7.0257068e-05 -8.5326794e-05 -22.941568 0 1327500 -22.941568 -22.941568 -5.037242e-08 -4.3234435e-08 -6.022048e-08 -4.7662343e-08 -22.941568 0 1327553 -22.941568 -22.941568 1.6097083e-10 8.6961633e-10 -7.4459476e-10 3.5789093e-10 -22.941568 0 Loop time of 1.15325 on 1 procs for 706 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9403776228 -22.9415680807 -22.9415680807 Force two-norm initial, final = 0.220545 2.36287e-11 Force max component initial, final = 0.211577 5.75628e-12 Final line search alpha, max atom move = 0.5 2.87814e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96835 | 0.96835 | 0.96835 | 0.0 | 83.97 Neigh | 0.040868 | 0.040868 | 0.040868 | 0.0 | 3.54 Comm | 0.038582 | 0.038582 | 0.038582 | 0.0 | 3.35 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.06 Other | | 0.1046 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59542 ave 59542 max 59542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59542 Ave neighs/atom = 513.293 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 : 1327553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327553 -22.930726 -22.930726 54.933849 -13.510898 5.0403166 173.27213 -22.930726 0 1327600 -22.931562 -22.931562 -5.8629181 -3.8497394 -1.6344855 -12.104529 -22.931562 0 1327700 -22.931591 -22.931591 -0.11389755 0.28715098 0.05239094 -0.68123458 -22.931591 0 1327800 -22.931591 -22.931591 -0.038911951 -0.095021349 0.034334233 -0.056048738 -22.931591 0 1327900 -22.931591 -22.931591 -0.0061520068 -0.010638488 -0.005706949 -0.0021105837 -22.931591 0 1328000 -22.931591 -22.931591 -0.0029365875 -0.0085750972 0.0022498686 -0.002484534 -22.931591 0 1328100 -22.931591 -22.931591 -0.00031507049 0.0009882061 -0.0031712264 0.0012378088 -22.931591 0 1328200 -22.931591 -22.931591 0.00087423064 0.00093916504 0.00029906704 0.0013844598 -22.931591 0 1328274 -22.931591 -22.931591 3.2024085e-05 4.6348093e-05 1.2369292e-05 3.7354871e-05 -22.931591 0 Loop time of 1.17194 on 1 procs for 721 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9307255298 -22.9315911879 -22.9315911879 Force two-norm initial, final = 0.187457 2.68301e-07 Force max component initial, final = 0.179825 6.76922e-08 Final line search alpha, max atom move = 0.5 3.38461e-08 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96928 | 0.96928 | 0.96928 | 0.0 | 82.71 Neigh | 0.022461 | 0.022461 | 0.022461 | 0.0 | 1.92 Comm | 0.038535 | 0.038535 | 0.038535 | 0.0 | 3.29 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.06 Other | | 0.1408 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59552 ave 59552 max 59552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59552 Ave neighs/atom = 513.379 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 : 1328274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328274 -22.92289 -22.92289 44.32699 -12.647203 4.500849 141.12732 -22.92289 0 1328300 -22.923423 -22.923423 3.1404831 -1.4201931 14.521442 -3.6797992 -22.923423 0 1328400 -22.923472 -22.923472 0.34729542 0.75982951 -0.47099625 0.753053 -22.923472 0 1328500 -22.923473 -22.923473 0.4277794 0.15700028 0.0062098419 1.1201281 -22.923473 0 1328600 -22.923473 -22.923473 -0.11147817 -0.5211607 0.013204677 0.17352151 -22.923473 0 1328700 -22.923473 -22.923473 0.025648166 0.060351781 0.089721667 -0.073128951 -22.923473 0 1328800 -22.923473 -22.923473 -0.0095425364 -0.025060055 0.030027862 -0.033595416 -22.923473 0 1328900 -22.923473 -22.923473 -0.03738009 -0.021560352 -0.047168743 -0.043411176 -22.923473 0 1329000 -22.923473 -22.923473 0.00078813307 -0.00045833864 0.00016529121 0.0026574466 -22.923473 0 1329100 -22.923473 -22.923473 -0.0004842471 -0.00037168631 -0.00032090833 -0.00076014666 -22.923473 0 1329106 -22.923473 -22.923473 8.9588611e-05 -9.2436829e-05 -0.00018531999 0.00054652265 -22.923473 0 Loop time of 1.28959 on 1 procs for 832 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 = -22.922890038 -22.9234733689 -22.9234733689 Force two-norm initial, final = 0.152824 7.56331e-07 Force max component initial, final = 0.146522 5.6741e-07 Final line search alpha, max atom move = 1 5.6741e-07 Iterations, force evaluations = 832 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0913 | 1.0913 | 1.0913 | 0.0 | 84.63 Neigh | 0.020362 | 0.020362 | 0.020362 | 0.0 | 1.58 Comm | 0.045535 | 0.045535 | 0.045535 | 0.0 | 3.53 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.07 Other | | 0.1313 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 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 : 1329106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329106 -22.916808 -22.916808 35.050798 -9.3893591 4.0671092 110.47464 -22.916808 0 1329200 -22.917163 -22.917163 -1.2894041 -0.036992781 -2.5607632 -1.2704561 -22.917163 0 1329300 -22.917167 -22.917167 -0.0023864816 0.02992265 -0.0036330953 -0.033448999 -22.917167 0 1329400 -22.917167 -22.917167 -0.026025591 -0.025017955 -0.02515637 -0.027902449 -22.917167 0 1329500 -22.917167 -22.917167 -0.0013638603 -0.0025280271 -0.00057612629 -0.00098742753 -22.917167 0 1329600 -22.917167 -22.917167 -0.00049489709 -0.00075211918 -0.00053566376 -0.00019690834 -22.917167 0 1329700 -22.917167 -22.917167 -5.181225e-05 -8.1558544e-05 -0.00010394407 3.0065863e-05 -22.917167 0 1329743 -22.917167 -22.917167 0.00027140143 8.9340675e-05 0.00033527278 0.00038959085 -22.917167 0 Loop time of 0.968606 on 1 procs for 637 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 = -22.9168081371 -22.9171674699 -22.9171674699 Force two-norm initial, final = 0.119533 5.77108e-07 Force max component initial, final = 0.114735 4.04615e-07 Final line search alpha, max atom move = 1 4.04615e-07 Iterations, force evaluations = 637 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7981 | 0.7981 | 0.7981 | 0.0 | 82.40 Neigh | 0.039202 | 0.039202 | 0.039202 | 0.0 | 4.05 Comm | 0.035933 | 0.035933 | 0.035933 | 0.0 | 3.71 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.06 Other | | 0.09461 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59516 ave 59516 max 59516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59516 Ave neighs/atom = 513.069 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 : 1329743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329743 -22.91243 -22.91243 24.506409 -8.244045 2.5078311 79.25544 -22.91243 0 1329800 -22.912614 -22.912614 -0.7007684 0.26506572 -1.2399053 -1.1274656 -22.912614 0 1329900 -22.912618 -22.912618 0.0016403245 -0.0068921115 0.00021109145 0.011601993 -22.912618 0 1330000 -22.912618 -22.912618 0.033527718 0.057621107 0.018714725 0.024247321 -22.912618 0 1330100 -22.912618 -22.912618 3.6442728e-05 -0.0016173549 0.0013827254 0.00034395772 -22.912618 0 1330200 -22.912618 -22.912618 -0.002213733 -0.0013368975 -0.0024441884 -0.002860113 -22.912618 0 1330300 -22.912618 -22.912618 7.9541274e-05 2.7106672e-05 -0.00034429191 0.00055580906 -22.912618 0 1330400 -22.912618 -22.912618 0.00050031609 -0.00031885159 0.00063785968 0.0011819402 -22.912618 0 1330449 -22.912618 -22.912618 7.1094988e-06 5.0238563e-05 7.2538959e-05 -0.00010144903 -22.912618 0 Loop time of 1.74999 on 1 procs for 706 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9124299488 -22.9126181115 -22.9126181115 Force two-norm initial, final = 0.0858798 4.58739e-07 Force max component initial, final = 0.0823332 1.05389e-07 Final line search alpha, max atom move = 0.5 5.26943e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4645 | 1.4645 | 1.4645 | 0.0 | 83.69 Neigh | 0.017488 | 0.017488 | 0.017488 | 0.0 | 1.00 Comm | 0.10399 | 0.10399 | 0.10399 | 0.0 | 5.94 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.04 Other | | 0.163 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59496 ave 59496 max 59496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59496 Ave neighs/atom = 512.897 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 : 1330449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330449 -22.909692 -22.909692 15.086295 -5.6106539 1.4228336 49.446705 -22.909692 0 1330500 -22.909764 -22.909764 0.29253153 2.0763 1.6559381 -2.8546434 -22.909764 0 1330600 -22.909766 -22.909766 0.079185314 -0.13717173 0.10356831 0.27115936 -22.909766 0 1330700 -22.909766 -22.909766 0.012176514 0.033789912 -0.0045224758 0.0072621048 -22.909766 0 1330800 -22.909766 -22.909766 0.019780281 0.04429976 0.0065640458 0.0084770359 -22.909766 0 1330863 -22.909766 -22.909766 7.0675674e-05 0.00037031598 -0.00019461926 3.6330302e-05 -22.909766 0 Loop time of 0.8287 on 1 procs for 414 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9096916903 -22.9097658511 -22.9097658511 Force two-norm initial, final = 0.0536097 6.217e-07 Force max component initial, final = 0.0513766 3.8482e-07 Final line search alpha, max atom move = 0.5 1.9241e-07 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68958 | 0.68958 | 0.68958 | 0.0 | 83.21 Neigh | 0.0094891 | 0.0094891 | 0.0094891 | 0.0 | 1.15 Comm | 0.025832 | 0.025832 | 0.025832 | 0.0 | 3.12 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.01 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.06 Other | | 0.1032 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59480 ave 59480 max 59480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59480 Ave neighs/atom = 512.759 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 : 1330863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330863 -22.908571 -22.908571 7.2487218 -0.91165706 1.7141287 20.943694 -22.908571 0 1330900 -22.908584 -22.908584 3.0966725 3.8210927 1.9570478 3.511877 -22.908584 0 1331000 -22.908585 -22.908585 -0.065992755 -0.074244463 -0.065702773 -0.05803103 -22.908585 0 1331100 -22.908585 -22.908585 0.066203387 0.095437414 0.040683635 0.062489111 -22.908585 0 1331200 -22.908585 -22.908585 -0.004186873 0.0042300247 0.00062855853 -0.017419202 -22.908585 0 1331247 -22.908585 -22.908585 1.7354758e-05 -1.5214243e-05 1.5393811e-05 5.1884707e-05 -22.908585 0 Loop time of 0.649403 on 1 procs for 384 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9085713787 -22.9085846306 -22.9085846306 Force two-norm initial, final = 0.0226257 6.20963e-07 Force max component initial, final = 0.0217637 1.30991e-07 Final line search alpha, max atom move = 0.5 6.54956e-08 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54995 | 0.54995 | 0.54995 | 0.0 | 84.69 Neigh | 0.0056062 | 0.0056062 | 0.0056062 | 0.0 | 0.86 Comm | 0.023214 | 0.023214 | 0.023214 | 0.0 | 3.57 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.07 Other | | 0.07007 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59480 ave 59480 max 59480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59480 Ave neighs/atom = 512.759 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 : 1331247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331247 -22.909057 -22.909057 -2.2851787 1.0894961 -0.2710628 -7.6739695 -22.909057 0 1331300 -22.909059 -22.909059 0.18130093 0.0083426497 0.19561985 0.33994028 -22.909059 0 1331400 -22.909059 -22.909059 0.029986209 0.019167727 -0.022886217 0.093677117 -22.909059 0 1331500 -22.909059 -22.909059 0.0038936807 -0.0020185078 0.011613365 0.0020861846 -22.909059 0 1331600 -22.909059 -22.909059 3.2228593e-05 -0.0013074534 0.0011127578 0.0002913814 -22.909059 0 1331700 -22.909059 -22.909059 -2.974309e-06 -1.4778223e-06 -6.3267597e-06 -1.118345e-06 -22.909059 0 1331800 -22.909059 -22.909059 -1.9238678e-06 -1.8960239e-06 -2.8735941e-06 -1.0019853e-06 -22.909059 0 1331900 -22.909059 -22.909059 1.1275261e-06 -2.98001e-06 3.2218863e-06 3.1407021e-06 -22.909059 0 1331953 -22.909059 -22.909059 2.3957349e-09 2.0957102e-08 -2.2261968e-08 8.4920706e-09 -22.909059 0 Loop time of 1.36636 on 1 procs for 706 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9090573804 -22.9090592709 -22.9090592709 Force two-norm initial, final = 0.00835863 4.30687e-10 Force max component initial, final = 0.00797489 1.0768e-10 Final line search alpha, max atom move = 0.5 5.38401e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.178 | 1.178 | 1.178 | 0.0 | 86.21 Neigh | 0.001847 | 0.001847 | 0.001847 | 0.0 | 0.14 Comm | 0.05433 | 0.05433 | 0.05433 | 0.0 | 3.98 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.06 Other | | 0.1312 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59464 ave 59464 max 59464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59464 Ave neighs/atom = 512.621 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331953 -22.911145 -22.911145 -10.508928 4.1281854 -0.54918391 -35.105786 -22.911145 0 1332000 -22.911184 -22.911184 -0.55944652 -0.51075043 -0.60819212 -0.55939701 -22.911184 0 1332100 -22.911185 -22.911185 -0.022541047 -0.26480691 0.14330026 0.053883506 -22.911185 0 1332200 -22.911185 -22.911185 0.0017100869 -0.018019888 -0.011825145 0.034975294 -22.911185 0 1332300 -22.911185 -22.911185 -0.017785615 -0.032333974 -0.0090989643 -0.011923907 -22.911185 0 1332400 -22.911185 -22.911185 0.00028767836 0.0023698737 0.0038907602 -0.0053975988 -22.911185 0 1332500 -22.911185 -22.911185 0.00011325165 0.00045172174 0.00069124749 -0.0008032143 -22.911185 0 1332600 -22.911185 -22.911185 -3.3429318e-05 6.2664594e-05 0.00017672923 -0.00033968178 -22.911185 0 1332680 -22.911185 -22.911185 4.3118431e-07 1.445033e-06 1.1699539e-07 -2.6847551e-07 -22.911185 0 Loop time of 1.38464 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 = linesearch alpha is zero Energy initial, next-to-last, final = -22.9111454828 -22.9111851895 -22.9111851895 Force two-norm initial, final = 0.0380751 5.04137e-08 Force max component initial, final = 0.0364817 1.16078e-08 Final line search alpha, max atom move = 0.5 5.80389e-09 Iterations, force evaluations = 727 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1648 | 1.1648 | 1.1648 | 0.0 | 84.12 Neigh | 0.025872 | 0.025872 | 0.025872 | 0.0 | 1.87 Comm | 0.053833 | 0.053833 | 0.053833 | 0.0 | 3.89 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.06 Other | | 0.1392 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 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 : 1332680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332680 -22.914868 -22.914868 -18.953655 6.7728763 -1.658753 -61.975088 -22.914868 0 1332700 -22.914976 -22.914976 -12.005505 -3.7642875 -10.327145 -21.925083 -22.914976 0 1332800 -22.914993 -22.914993 -0.082983878 -0.9783505 0.57786992 0.15152894 -22.914993 0 1332900 -22.914994 -22.914994 -0.16629528 -0.04362539 0.10856755 -0.56382799 -22.914994 0 1333000 -22.914994 -22.914994 0.080253087 0.1457508 -0.039599706 0.13460817 -22.914994 0 1333100 -22.914994 -22.914994 0.0016249928 0.002590657 0.00088161905 0.0014027023 -22.914994 0 1333134 -22.914994 -22.914994 -3.2731077e-06 0.00010163601 -9.6649532e-06 -0.00010179038 -22.914994 0 Loop time of 0.682231 on 1 procs for 454 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9148679764 -22.9149937091 -22.9149937091 Force two-norm initial, final = 0.06717 1.20619e-06 Force max component initial, final = 0.0643983 2.9599e-07 Final line search alpha, max atom move = 0.5 1.47995e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55575 | 0.55575 | 0.55575 | 0.0 | 81.46 Neigh | 0.026789 | 0.026789 | 0.026789 | 0.0 | 3.93 Comm | 0.022774 | 0.022774 | 0.022774 | 0.0 | 3.34 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.07 Other | | 0.07632 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59552 ave 59552 max 59552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59552 Ave neighs/atom = 513.379 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 : 1333134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333134 -22.920261 -22.920261 -27.998134 7.4747771 -2.9228968 -88.546283 -22.920261 0 1333200 -22.920517 -22.920517 -4.6031411 1.9521494 -7.6286822 -8.1328904 -22.920517 0 1333300 -22.920523 -22.920523 0.040438737 0.010024411 0.047384926 0.063906874 -22.920523 0 1333400 -22.920523 -22.920523 0.0002218671 0.00072841615 0.00044604781 -0.00050886266 -22.920523 0 1333500 -22.920523 -22.920523 -8.5208825e-05 -8.7253446e-05 -6.7395883e-05 -0.00010097715 -22.920523 0 1333600 -22.920523 -22.920523 2.9065917e-07 3.6083755e-07 4.8800959e-07 2.3130372e-08 -22.920523 0 1333700 -22.920523 -22.920523 -2.2082103e-09 -2.7173635e-09 6.3662148e-11 -3.9709294e-09 -22.920523 0 1333782 -22.920523 -22.920523 1.9531693e-10 3.5032582e-10 3.7583376e-11 1.9804158e-10 -22.920523 0 Loop time of 1.09219 on 1 procs for 648 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 = -22.9202614738 -22.9205225451 -22.9205225451 Force two-norm initial, final = 0.0957657 5.06842e-13 Force max component initial, final = 0.0919939 3.63875e-13 Final line search alpha, max atom move = 1 3.63875e-13 Iterations, force evaluations = 648 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93672 | 0.93672 | 0.93672 | 0.0 | 85.77 Neigh | 0.017491 | 0.017491 | 0.017491 | 0.0 | 1.60 Comm | 0.035134 | 0.035134 | 0.035134 | 0.0 | 3.22 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.06 Other | | 0.102 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59496 ave 59496 max 59496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59496 Ave neighs/atom = 512.897 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 : 1333782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333782 -22.92739 -22.92739 -36.25246 9.4652936 -4.0719016 -114.15077 -22.92739 0 1333800 -22.927765 -22.927765 3.3801934 0.72984139 9.8830339 -0.47229514 -22.927765 0 1333900 -22.927833 -22.927833 0.15316679 -0.13637158 0.99771917 -0.40184723 -22.927833 0 1334000 -22.927833 -22.927833 -0.20736672 -0.25968208 -0.18703915 -0.17537893 -22.927833 0 1334100 -22.927833 -22.927833 0.038803874 0.064224114 0.031930424 0.020257085 -22.927833 0 1334152 -22.927833 -22.927833 0.0021839611 0.00090710572 0.00031142757 0.00533335 -22.927833 0 Loop time of 0.693077 on 1 procs for 370 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 = -22.9273902162 -22.9278334368 -22.9278334368 Force two-norm initial, final = 0.123476 6.44686e-06 Force max component initial, final = 0.118568 5.53972e-06 Final line search alpha, max atom move = 1 5.53972e-06 Iterations, force evaluations = 370 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54996 | 0.54996 | 0.54996 | 0.0 | 79.35 Neigh | 0.047429 | 0.047429 | 0.047429 | 0.0 | 6.84 Comm | 0.021651 | 0.021651 | 0.021651 | 0.0 | 3.12 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.06 Other | | 0.07355 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59567 ave 59567 max 59567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59567 Ave neighs/atom = 513.509 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 : 1334152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334152 -22.936308 -22.936308 -44.189143 10.609496 -4.3763536 -138.80057 -22.936308 0 1334200 -22.936946 -22.936946 5.1406257 4.6862597 10.862768 -0.12715056 -22.936946 0 1334300 -22.936978 -22.936978 -0.094003285 0.11624934 -0.095835789 -0.3024234 -22.936978 0 1334400 -22.936978 -22.936978 0.13354195 0.26345951 0.025278594 0.11188774 -22.936978 0 1334500 -22.936978 -22.936978 -0.0029985288 -0.001240827 -0.0068125014 -0.00094225816 -22.936978 0 1334534 -22.936978 -22.936978 1.9591449e-06 1.4791508e-05 7.3546841e-06 -1.6268758e-05 -22.936978 0 Loop time of 1.1366 on 1 procs for 382 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9363081147 -22.9369781507 -22.9369781507 Force two-norm initial, final = 0.150083 9.33126e-07 Force max component initial, final = 0.144128 1.71965e-07 Final line search alpha, max atom move = 0.5 8.59823e-08 Iterations, force evaluations = 382 763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91297 | 0.91297 | 0.91297 | 0.0 | 80.32 Neigh | 0.069203 | 0.069203 | 0.069203 | 0.0 | 6.09 Comm | 0.035435 | 0.035435 | 0.035435 | 0.0 | 3.12 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.04 Other | | 0.1184 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59541 ave 59541 max 59541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59541 Ave neighs/atom = 513.284 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 : 1334534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334534 -22.947057 -22.947057 -51.869033 10.89485 -5.008503 -161.49345 -22.947057 0 1334600 -22.94797 -22.94797 -3.3610043 11.135694 -11.017834 -10.200873 -22.94797 0 1334700 -22.947991 -22.947991 -0.0073999029 0.1235286 0.18896263 -0.33469094 -22.947991 0 1334800 -22.947992 -22.947992 0.0073654403 0.013414335 -0.037397934 0.046079919 -22.947992 0 1334900 -22.947992 -22.947992 0.00062598385 -0.00088749008 -0.0058711998 0.0086366414 -22.947992 0 1334930 -22.947992 -22.947992 -1.4230503e-05 1.0355893e-06 -3.0822986e-05 -1.2904113e-05 -22.947992 0 Loop time of 0.805085 on 1 procs for 396 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9470572322 -22.9479917546 -22.9479917546 Force two-norm initial, final = 0.174606 1.17889e-06 Force max component initial, final = 0.167631 2.56289e-07 Final line search alpha, max atom move = 0.5 1.28145e-07 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64021 | 0.64021 | 0.64021 | 0.0 | 79.52 Neigh | 0.079485 | 0.079485 | 0.079485 | 0.0 | 9.87 Comm | 0.023856 | 0.023856 | 0.023856 | 0.0 | 2.96 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.05 Other | | 0.06105 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 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 : 1334930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334930 -22.959622 -22.959622 -58.982804 10.432044 -5.3419616 -182.03849 -22.959622 0 1335000 -22.960822 -22.960822 0.62384434 -4.2482109 0.81199646 5.3077475 -22.960822 0 1335100 -22.960837 -22.960837 -0.91313225 -0.73769848 -1.1562739 -0.84542439 -22.960837 0 1335200 -22.960837 -22.960837 0.019022824 0.025307741 -0.025430389 0.057191121 -22.960837 0 1335300 -22.960837 -22.960837 -0.0051121526 0.01105953 0.0065627117 -0.0329587 -22.960837 0 1335400 -22.960837 -22.960837 -0.00042662036 0.0016639523 -5.3622051e-05 -0.0028901913 -22.960837 0 1335500 -22.960837 -22.960837 -1.1366958e-05 6.1057843e-05 -3.8864249e-05 -5.6294468e-05 -22.960837 0 1335600 -22.960837 -22.960837 -2.8718808e-08 1.1121841e-07 -1.3919149e-07 -5.8183341e-08 -22.960837 0 1335655 -22.960837 -22.960837 2.0127056e-09 -3.1378976e-09 9.8605135e-09 -6.8449905e-10 -22.960837 0 Loop time of 1.34707 on 1 procs for 725 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9596215494 -22.9608368594 -22.9608368594 Force two-norm initial, final = 0.196775 5.306e-11 Force max component initial, final = 0.188875 1.14939e-11 Final line search alpha, max atom move = 0.5 5.74693e-12 Iterations, force evaluations = 725 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0869 | 1.0869 | 1.0869 | 0.0 | 80.69 Neigh | 0.077764 | 0.077764 | 0.077764 | 0.0 | 5.77 Comm | 0.042117 | 0.042117 | 0.042117 | 0.0 | 3.13 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.06 Other | | 0.1393 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 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 : 1335655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335655 -22.973819 -22.973819 -65.418866 7.9418923 -5.0574846 -199.141 -22.973819 0 1335700 -22.97523 -22.97523 1.2543016 1.6128654 1.2603386 0.88970067 -22.97523 0 1335800 -22.975292 -22.975292 0.061094157 0.87417323 -0.85405212 0.16316137 -22.975292 0 1335900 -22.975292 -22.975292 0.38689446 0.34904101 0.1071613 0.70448108 -22.975292 0 1336000 -22.975292 -22.975292 0.15930595 -0.10699547 0.12528028 0.45963304 -22.975292 0 1336100 -22.975292 -22.975292 -0.0026203902 -0.018303405 -0.00079811831 0.011240352 -22.975292 0 1336200 -22.975292 -22.975292 -1.3173887e-05 0.00018341017 -0.00015980427 -6.3127559e-05 -22.975292 0 1336300 -22.975292 -22.975292 -1.3560494e-06 -2.320922e-06 -4.2161279e-07 -1.3256134e-06 -22.975292 0 1336400 -22.975292 -22.975292 9.148888e-08 1.3814593e-07 5.2518741e-08 8.3801971e-08 -22.975292 0 1336446 -22.975292 -22.975292 4.6839266e-08 6.8690534e-08 2.3834437e-08 4.7992826e-08 -22.975292 0 Loop time of 1.21256 on 1 procs for 791 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 = -22.9738186834 -22.9752924247 -22.9752924247 Force two-norm initial, final = 0.215106 9.08407e-11 Force max component initial, final = 0.20652 7.11922e-11 Final line search alpha, max atom move = 1 7.11922e-11 Iterations, force evaluations = 791 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0061 | 1.0061 | 1.0061 | 0.0 | 82.97 Neigh | 0.03336 | 0.03336 | 0.03336 | 0.0 | 2.75 Comm | 0.044957 | 0.044957 | 0.044957 | 0.0 | 3.71 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.07 Other | | 0.1271 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 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 : 1336446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336446 -22.989177 -22.989177 -69.124261 4.2400248 -3.9782141 -207.63459 -22.989177 0 1336500 -22.990756 -22.990756 -2.3327664 -1.9206624 13.020904 -18.098541 -22.990756 0 1336600 -22.990813 -22.990813 -0.14263445 -0.137942 -0.015729572 -0.27423179 -22.990813 0 1336700 -22.990813 -22.990813 -0.13822291 -0.225034 -0.15315727 -0.036477464 -22.990813 0 1336800 -22.990813 -22.990813 -0.015069693 -0.016718803 -0.017864142 -0.010626133 -22.990813 0 1336900 -22.990813 -22.990813 -0.00011568423 -0.00090800489 0.00039920187 0.00016175034 -22.990813 0 1337000 -22.990813 -22.990813 -1.3491507e-06 -6.0744173e-06 -6.2049667e-07 2.647462e-06 -22.990813 0 1337100 -22.990813 -22.990813 -4.4176043e-07 -6.9848634e-07 -4.2954005e-07 -1.9725489e-07 -22.990813 0 1337155 -22.990813 -22.990813 -4.774145e-10 -1.7102443e-09 -1.3600337e-09 1.6380345e-09 -22.990813 0 Loop time of 1.10493 on 1 procs for 709 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9891768541 -22.9908131367 -22.9908131367 Force two-norm initial, final = 0.224258 9.52229e-12 Force max component initial, final = 0.215218 1.97405e-12 Final line search alpha, max atom move = 0.5 9.87023e-13 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9205 | 0.9205 | 0.9205 | 0.0 | 83.31 Neigh | 0.029296 | 0.029296 | 0.029296 | 0.0 | 2.65 Comm | 0.040191 | 0.040191 | 0.040191 | 0.0 | 3.64 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.07 Other | | 0.114 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 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 : 1337155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337155 -23.004808 -23.004808 -68.851836 -1.0551617 -1.2365303 -204.26382 -23.004808 0 1337200 -23.006312 -23.006312 4.1010741 -11.631759 -6.1595679 30.094549 -23.006312 0 1337300 -23.006394 -23.006394 -6.7298122 -5.346309 -10.869929 -3.9731988 -23.006394 0 1337400 -23.006405 -23.006405 -0.48896127 -0.56491837 -3.06336 2.1613946 -23.006405 0 1337500 -23.00641 -23.00641 1.2712136 0.4946554 0.73271801 2.5862672 -23.00641 0 1337600 -23.006411 -23.006411 -0.20057422 -0.27818254 -0.13191765 -0.19162247 -23.006411 0 1337700 -23.006411 -23.006411 -0.096867753 -0.15120294 0.037571894 -0.17697221 -23.006411 0 1337800 -23.006411 -23.006411 0.019175589 -0.0012811395 0.18176639 -0.12295848 -23.006411 0 1337900 -23.006411 -23.006411 -0.00091176464 0.0018169711 0.022162647 -0.026714912 -23.006411 0 1338000 -23.006411 -23.006411 -1.9069833e-08 -5.2263929e-06 -2.6030311e-06 7.7722144e-06 -23.006411 0 1338100 -23.006411 -23.006411 2.3759302e-10 -2.6986366e-09 1.0441534e-08 -7.0301188e-09 -23.006411 0 1338124 -23.006411 -23.006411 -6.528181e-09 -6.8286227e-09 -6.4634837e-09 -6.2924367e-09 -23.006411 0 Loop time of 1.5837 on 1 procs for 969 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0048077544 -23.0064114642 -23.0064114642 Force two-norm initial, final = 0.220645 1.90212e-11 Force max component initial, final = 0.211612 7.0698e-12 Final line search alpha, max atom move = 0.5 3.5349e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3201 | 1.3201 | 1.3201 | 0.0 | 83.35 Neigh | 0.059814 | 0.059814 | 0.059814 | 0.0 | 3.78 Comm | 0.054229 | 0.054229 | 0.054229 | 0.0 | 3.42 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.06 Other | | 0.1484 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 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 : 1338124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338124 -23.019225 -23.019225 -62.736747 -8.8397092 3.0741274 -182.44466 -23.019225 0 1338200 -23.02048 -23.02048 4.0314232 4.8607822 9.7650013 -2.531514 -23.02048 0 1338300 -23.02051 -23.02051 -0.0011468239 0.040964454 -0.13777445 0.093369523 -23.02051 0 1338400 -23.02051 -23.02051 0.005091436 0.0030274484 0.0067092972 0.0055375624 -23.02051 0 1338479 -23.02051 -23.02051 -1.7613968e-06 -5.4431195e-06 -5.2494806e-06 5.4084096e-06 -23.02051 0 Loop time of 0.558477 on 1 procs for 355 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0192245767 -23.0205098154 -23.0205098154 Force two-norm initial, final = 0.197418 1.08625e-07 Force max component initial, final = 0.188912 2.3885e-08 Final line search alpha, max atom move = 0.5 1.19425e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43539 | 0.43539 | 0.43539 | 0.0 | 77.96 Neigh | 0.048103 | 0.048103 | 0.048103 | 0.0 | 8.61 Comm | 0.021299 | 0.021299 | 0.021299 | 0.0 | 3.81 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.06 Other | | 0.05325 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 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 : 1338479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338479 -23.030337 -23.030337 -46.815847 -16.185795 10.669945 -134.93169 -23.030337 0 1338500 -23.030971 -23.030971 2.9898404 3.4080633 -2.9420117 8.5034694 -23.030971 0 1338600 -23.031042 -23.031042 -0.88687471 -0.55037603 -1.2490084 -0.86123971 -23.031042 0 1338700 -23.031043 -23.031043 0.034345785 -0.019334698 -0.089503597 0.21187565 -23.031043 0 1338800 -23.031043 -23.031043 -0.0045393312 -0.013594801 -0.013065222 0.01304203 -23.031043 0 1338900 -23.031043 -23.031043 0.0012689445 0.0028933984 0.00087063899 4.2796127e-05 -23.031043 0 1339000 -23.031043 -23.031043 -6.8178513e-05 -0.00013481321 -0.00012111439 5.1392065e-05 -23.031043 0 1339100 -23.031043 -23.031043 1.5933479e-05 4.206737e-05 4.497596e-05 -3.9242894e-05 -23.031043 0 1339200 -23.031043 -23.031043 6.0034254e-06 -1.0062324e-05 9.3695066e-06 1.8703094e-05 -23.031043 0 1339300 -23.031043 -23.031043 -6.2076089e-07 -6.4725067e-07 5.3201148e-07 -1.7470435e-06 -23.031043 0 1339315 -23.031043 -23.031043 -8.3365504e-08 -1.6667075e-07 -1.8338023e-07 9.9954477e-08 -23.031043 0 Loop time of 1.49201 on 1 procs for 836 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 = -23.030337234 -23.0310430111 -23.0310430111 Force two-norm initial, final = 0.147413 2.94171e-10 Force max component initial, final = 0.139653 1.89732e-10 Final line search alpha, max atom move = 1 1.89732e-10 Iterations, force evaluations = 836 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2715 | 1.2715 | 1.2715 | 0.0 | 85.22 Neigh | 0.032659 | 0.032659 | 0.032659 | 0.0 | 2.19 Comm | 0.046855 | 0.046855 | 0.046855 | 0.0 | 3.14 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.06 Other | | 0.1398 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 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 : 1339315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339315 -23.036 -23.036 -23.605904 -23.823495 18.856133 -65.850349 -23.036 0 1339400 -23.036165 -23.036165 -0.099962156 -0.47100328 0.31284737 -0.14173056 -23.036165 0 1339500 -23.036166 -23.036166 -0.0062359411 0.32617692 -0.14760998 -0.19727476 -23.036166 0 1339600 -23.036166 -23.036166 -0.025566698 -0.072480732 0.029460031 -0.033679393 -23.036166 0 1339700 -23.036166 -23.036166 -0.0059279835 -0.0045966129 -0.0034389744 -0.0097483633 -23.036166 0 1339800 -23.036166 -23.036166 1.8467089e-06 -3.3872708e-06 -7.2478553e-06 1.6175253e-05 -23.036166 0 1339900 -23.036166 -23.036166 3.011226e-09 5.4806636e-08 -4.3876973e-08 -1.8959851e-09 -23.036166 0 1340000 -23.036166 -23.036166 1.862635e-11 -3.0434794e-10 -6.6849057e-10 1.0287176e-09 -23.036166 0 1340008 -23.036166 -23.036166 -6.7983001e-10 5.5202938e-10 -9.276915e-10 -1.6638279e-09 -23.036166 0 Loop time of 1.03345 on 1 procs for 693 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 = -23.0360004406 -23.0361657549 -23.0361657549 Force two-norm initial, final = 0.0779658 2.34333e-12 Force max component initial, final = 0.0681332 1.72157e-12 Final line search alpha, max atom move = 1 1.72157e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87009 | 0.87009 | 0.87009 | 0.0 | 84.19 Neigh | 0.020723 | 0.020723 | 0.020723 | 0.0 | 2.01 Comm | 0.03695 | 0.03695 | 0.03695 | 0.0 | 3.58 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.07 Other | | 0.1048 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 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 : 1340008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340008 -23.035227 -23.035227 2.9228051 -31.510339 27.12512 13.153633 -23.035227 0 1340100 -23.035238 -23.035238 -0.054320669 -0.025175829 0.0058375308 -0.14362371 -23.035238 0 1340200 -23.035238 -23.035238 -0.072632821 -0.1051952 -0.025972599 -0.086730661 -23.035238 0 1340300 -23.035238 -23.035238 -0.00085072451 -0.0013500838 -0.00080650923 -0.00039558047 -23.035238 0 1340363 -23.035238 -23.035238 -4.3063024e-07 6.636123e-07 -2.309836e-06 3.54333e-07 -23.035238 0 Loop time of 0.547414 on 1 procs for 355 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0352272177 -23.0352380166 -23.0352380166 Force two-norm initial, final = 0.0453309 1.1242e-07 Force max component initial, final = 0.0325979 2.42676e-08 Final line search alpha, max atom move = 0.5 1.21338e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46716 | 0.46716 | 0.46716 | 0.0 | 85.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019715 | 0.019715 | 0.019715 | 0.0 | 3.60 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.08 Other | | 0.06001 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59834 ave 59834 max 59834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59834 Ave neighs/atom = 515.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340363 -23.028941 -23.028941 28.561266 -33.827987 33.624507 85.887279 -23.028941 0 1340400 -23.029188 -23.029188 -4.5307714 -1.0840774 -2.8411446 -9.6670923 -23.029188 0 1340500 -23.029201 -23.029201 -0.019505793 -0.12670148 -0.31800636 0.38619046 -23.029201 0 1340600 -23.029201 -23.029201 -0.033428209 -0.021853811 -0.033346591 -0.045084224 -23.029201 0 1340700 -23.029201 -23.029201 -0.0024793066 -0.0010662924 -0.00058244814 -0.0057891792 -23.029201 0 1340800 -23.029201 -23.029201 -0.00054876557 -0.00011703995 0.0001482386 -0.0016774954 -23.029201 0 1340828 -23.029201 -23.029201 0.00021671302 0.00041529426 0.00064195812 -0.00040711331 -23.029201 0 Loop time of 0.694811 on 1 procs for 465 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 = -23.0289405729 -23.0292012099 -23.0292012099 Force two-norm initial, final = 0.105324 9.02905e-07 Force max component initial, final = 0.0888533 6.64156e-07 Final line search alpha, max atom move = 1 6.64156e-07 Iterations, force evaluations = 465 929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5752 | 0.5752 | 0.5752 | 0.0 | 82.79 Neigh | 0.023026 | 0.023026 | 0.023026 | 0.0 | 3.31 Comm | 0.025522 | 0.025522 | 0.025522 | 0.0 | 3.67 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.07 Other | | 0.07045 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 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 : 1340828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340828 -23.019367 -23.019367 46.80921 -32.910624 36.1462 137.19206 -23.019367 0 1340900 -23.019963 -23.019963 0.15526571 -2.6695246 1.7068464 1.4284754 -23.019963 0 1341000 -23.019978 -23.019978 -0.44750373 -0.25505995 -0.49445136 -0.59299987 -23.019978 0 1341100 -23.019978 -23.019978 0.005029266 0.004439621 0.0045396071 0.0061085699 -23.019978 0 1341183 -23.019978 -23.019978 -1.0297061e-07 1.4193485e-05 -1.6697604e-05 2.1952074e-06 -23.019978 0 Loop time of 0.564474 on 1 procs for 355 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 = -23.0193666555 -23.0199776464 -23.0199776464 Force two-norm initial, final = 0.156743 5.10183e-08 Force max component initial, final = 0.141954 1.72801e-08 Final line search alpha, max atom move = 0.5 8.64003e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45295 | 0.45295 | 0.45295 | 0.0 | 80.24 Neigh | 0.032742 | 0.032742 | 0.032742 | 0.0 | 5.80 Comm | 0.021382 | 0.021382 | 0.021382 | 0.0 | 3.79 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.07 Other | | 0.05697 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 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 : 1341183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341183 -23.02822 -23.02822 -40.127644 -7.736176 1.0122127 -113.65897 -23.02822 0 1341200 -23.028644 -23.028644 -3.1071435 -4.2144137 -2.800226 -2.3067906 -23.028644 0 1341300 -23.028707 -23.028707 -0.21829251 -0.18854504 -0.20855965 -0.25777283 -23.028707 0 1341400 -23.028707 -23.028707 0.12935689 0.20529728 0.072812835 0.10996055 -23.028707 0 1341500 -23.028707 -23.028707 -0.01159672 -0.0083765288 -0.011714581 -0.014699051 -23.028707 0 1341538 -23.028707 -23.028707 -3.3773166e-06 5.51942e-05 -4.834622e-05 -1.697993e-05 -23.028707 0 Loop time of 0.598729 on 1 procs for 355 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0282201127 -23.0287070549 -23.0287070549 Force two-norm initial, final = 0.123225 2.71001e-07 Force max component initial, final = 0.117637 6.65308e-08 Final line search alpha, max atom move = 0.5 3.32654e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48752 | 0.48752 | 0.48752 | 0.0 | 81.43 Neigh | 0.027174 | 0.027174 | 0.027174 | 0.0 | 4.54 Comm | 0.019412 | 0.019412 | 0.019412 | 0.0 | 3.24 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.06 Other | | 0.06416 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 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 : 1341538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341538 -23.018272 -23.018272 50.031691 -34.134449 39.82899 144.40053 -23.018272 0 1341600 -23.018936 -23.018936 3.4545157 -1.4477834 8.8534592 2.9578714 -23.018936 0 1341700 -23.018948 -23.018948 0.10090015 0.10766416 -0.20475082 0.39978711 -23.018948 0 1341800 -23.018948 -23.018948 0.051473082 0.15543068 -0.052815375 0.051803936 -23.018948 0 1341900 -23.018948 -23.018948 -0.034564752 -0.025839898 -0.028265202 -0.049589156 -23.018948 0 1342000 -23.018948 -23.018948 -0.0016876025 -0.0012562254 -0.0028015508 -0.0010050313 -23.018948 0 1342100 -23.018948 -23.018948 0.0005199836 0.0006594035 0.00044752557 0.00045302174 -23.018948 0 1342200 -23.018948 -23.018948 1.1831552e-05 3.7744585e-05 -2.3040523e-05 2.0790593e-05 -23.018948 0 1342300 -23.018948 -23.018948 -2.5165672e-05 -2.3593966e-05 -3.6357054e-05 -1.5545994e-05 -23.018948 0 1342400 -23.018948 -23.018948 -2.9078116e-08 -3.7626589e-08 -1.0037436e-08 -3.9570322e-08 -23.018948 0 1342500 -23.018948 -23.018948 -9.8071213e-09 -9.8540498e-09 -1.2346562e-08 -7.2207523e-09 -23.018948 0 1342569 -23.018948 -23.018948 2.9230701e-10 6.746505e-10 -8.0393633e-10 1.0062069e-09 -23.018948 0 Loop time of 1.53805 on 1 procs for 1031 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 = -23.0182716927 -23.0189484877 -23.0189484877 Force two-norm initial, final = 0.165373 1.52583e-12 Force max component initial, final = 0.149414 1.04107e-12 Final line search alpha, max atom move = 1 1.04107e-12 Iterations, force evaluations = 1031 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3032 | 1.3032 | 1.3032 | 0.0 | 84.73 Neigh | 0.020321 | 0.020321 | 0.020321 | 0.0 | 1.32 Comm | 0.055257 | 0.055257 | 0.055257 | 0.0 | 3.59 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.02 Modify | 0.0010712 | 0.0010712 | 0.0010712 | 0.0 | 0.07 Other | | 0.158 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 21 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342569 -23.008207 -23.008207 51.550965 -30.096514 36.091992 148.65742 -23.008207 0 1342600 -23.008865 -23.008865 9.8195854 7.906172 11.570254 9.9823299 -23.008865 0 1342700 -23.008921 -23.008921 -0.86492436 -0.45263149 -0.62062488 -1.5215167 -23.008921 0 1342800 -23.008921 -23.008921 -0.44245663 -0.38315655 -0.18988307 -0.75433028 -23.008921 0 1342900 -23.008922 -23.008922 -0.26556786 -0.30711539 -0.54100818 0.051419977 -23.008922 0 1343000 -23.008922 -23.008922 -0.050299329 -0.023211785 -0.079785142 -0.047901061 -23.008922 0 1343100 -23.008922 -23.008922 0.0080639281 -0.001174681 -0.0029536914 0.028320157 -23.008922 0 1343200 -23.008922 -23.008922 0.0022801915 -8.9903489e-05 0.016911927 -0.0099814491 -23.008922 0 1343291 -23.008922 -23.008922 4.1327369e-06 0.00012221632 -0.00011079293 9.7481888e-07 -23.008922 0 Loop time of 1.06438 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0082069772 -23.0089218232 -23.0089218232 Force two-norm initial, final = 0.168087 9.29728e-07 Force max component initial, final = 0.153864 1.89156e-07 Final line search alpha, max atom move = 0.5 9.45781e-08 Iterations, force evaluations = 722 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88796 | 0.88796 | 0.88796 | 0.0 | 83.43 Neigh | 0.03098 | 0.03098 | 0.03098 | 0.0 | 2.91 Comm | 0.038264 | 0.038264 | 0.038264 | 0.0 | 3.59 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.07 Other | | 0.1063 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 31 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 : 1343291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343291 -22.999078 -22.999078 46.883212 -26.068254 30.142549 136.57534 -22.999078 0 1343300 -22.999534 -22.999534 22.118982 91.736849 14.349589 -39.729492 -22.999534 0 1343400 -22.999682 -22.999682 0.32781178 0.44942212 -1.0305142 1.5645275 -22.999682 0 1343500 -22.999685 -22.999685 -0.018987036 -0.25336754 -0.49485261 0.69125904 -22.999685 0 1343600 -22.999685 -22.999685 0.014302363 0.012163378 0.015874834 0.014868877 -22.999685 0 1343700 -22.999685 -22.999685 0.00043588299 0.00053421041 0.00052267015 0.00025076841 -22.999685 0 1343720 -22.999685 -22.999685 0.00016520059 0.00045401642 0.00013042895 -8.8843596e-05 -22.999685 0 Loop time of 0.659301 on 1 procs for 429 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 = -22.9990780424 -22.9996852127 -22.9996852127 Force two-norm initial, final = 0.153531 5.20208e-07 Force max component initial, final = 0.141404 4.70251e-07 Final line search alpha, max atom move = 1 4.70251e-07 Iterations, force evaluations = 429 857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53184 | 0.53184 | 0.53184 | 0.0 | 80.67 Neigh | 0.038579 | 0.038579 | 0.038579 | 0.0 | 5.85 Comm | 0.024218 | 0.024218 | 0.024218 | 0.0 | 3.67 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.06 Other | | 0.06412 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 35 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 : 1343720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343720 -22.991394 -22.991394 40.283923 -21.286457 24.198862 117.93936 -22.991394 0 1343800 -22.991836 -22.991836 1.2326275 -4.6249525 4.7422247 3.5806102 -22.991836 0 1343900 -22.991837 -22.991837 0.052349947 -0.031979236 0.12527097 0.063758103 -22.991837 0 1344000 -22.991837 -22.991837 0.0002659279 -0.0028719989 0.001699029 0.0019707536 -22.991837 0 1344100 -22.991837 -22.991837 -4.633091e-05 -0.00020524211 0.00018285633 -0.00011660695 -22.991837 0 1344200 -22.991837 -22.991837 -8.8083982e-07 1.9556743e-06 -2.2246882e-06 -2.3735055e-06 -22.991837 0 1344300 -22.991837 -22.991837 -2.3528508e-08 -2.4742799e-08 -4.1249045e-08 -4.5936809e-09 -22.991837 0 1344369 -22.991837 -22.991837 -8.879864e-09 -1.5896459e-08 -1.1439793e-08 6.9665917e-10 -22.991837 0 Loop time of 0.988557 on 1 procs for 649 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 = -22.9913937712 -22.9918370136 -22.9918370136 Force two-norm initial, final = 0.131826 2.04254e-11 Force max component initial, final = 0.122145 1.64686e-11 Final line search alpha, max atom move = 1 1.64686e-11 Iterations, force evaluations = 649 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82558 | 0.82558 | 0.82558 | 0.0 | 83.51 Neigh | 0.026176 | 0.026176 | 0.026176 | 0.0 | 2.65 Comm | 0.035618 | 0.035618 | 0.035618 | 0.0 | 3.60 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.07 Other | | 0.1004 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59781 ave 59781 max 59781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59781 Ave neighs/atom = 515.353 Neighbor list builds = 23 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 : 1344369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344369 -22.985427 -22.985427 32.404041 -15.421185 18.983233 93.650076 -22.985427 0 1344400 -22.985683 -22.985683 -1.4996901 -4.564602 -0.014662496 0.080194269 -22.985683 0 1344500 -22.985703 -22.985703 -0.09013759 -0.67468126 0.70949293 -0.30522444 -22.985703 0 1344600 -22.985703 -22.985703 0.00070277431 0.002857187 -0.00037331304 -0.00037555106 -22.985703 0 1344651 -22.985703 -22.985703 5.1318858e-06 2.7912268e-05 0.00010341929 -0.0001159359 -22.985703 0 Loop time of 0.416369 on 1 procs for 282 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 = -22.9854271372 -22.9857028925 -22.9857028925 Force two-norm initial, final = 0.104255 2.81539e-07 Force max component initial, final = 0.0970147 1.20099e-07 Final line search alpha, max atom move = 1 1.20099e-07 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34608 | 0.34608 | 0.34608 | 0.0 | 83.12 Neigh | 0.014115 | 0.014115 | 0.014115 | 0.0 | 3.39 Comm | 0.015086 | 0.015086 | 0.015086 | 0.0 | 3.62 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.06 Other | | 0.04076 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59773 ave 59773 max 59773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59773 Ave neighs/atom = 515.284 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 : 1344651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344651 -22.981297 -22.981297 21.905747 -11.57366 12.817184 64.473716 -22.981297 0 1344700 -22.981423 -22.981423 -2.0042979 -1.893777 -1.7546212 -2.3644955 -22.981423 0 1344800 -22.98143 -22.98143 -0.0065461453 -0.032542416 0.0086988052 0.0042051748 -22.98143 0 1344900 -22.98143 -22.98143 -0.001552345 0.00025868285 -0.0023243696 -0.0025913482 -22.98143 0 1345000 -22.98143 -22.98143 0.0024576989 0.0028960554 0.00039978989 0.0040772515 -22.98143 0 1345100 -22.98143 -22.98143 -5.6959105e-05 -5.030586e-05 -4.8895954e-05 -7.1675502e-05 -22.98143 0 1345200 -22.98143 -22.98143 -6.6281538e-05 -4.4180019e-05 -8.4786192e-05 -6.9878403e-05 -22.98143 0 1345300 -22.98143 -22.98143 -5.5889987e-05 -0.00010127127 -9.8185953e-05 3.1787258e-05 -22.98143 0 1345357 -22.98143 -22.98143 -2.8800297e-08 -1.0580155e-07 -5.8773763e-07 6.0713829e-07 -22.98143 0 Loop time of 1.08107 on 1 procs for 706 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.981296921 -22.9814304543 -22.9814304543 Force two-norm initial, final = 0.0719109 1.23327e-08 Force max component initial, final = 0.0668042 2.40199e-09 Final line search alpha, max atom move = 0.5 1.201e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90039 | 0.90039 | 0.90039 | 0.0 | 83.29 Neigh | 0.022063 | 0.022063 | 0.022063 | 0.0 | 2.04 Comm | 0.037735 | 0.037735 | 0.037735 | 0.0 | 3.49 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.06 Other | | 0.12 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 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 : 1345357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345357 -22.979052 -22.979052 12.224771 -5.5444373 6.7635858 35.455166 -22.979052 0 1345400 -22.979089 -22.979089 -1.1801117 -5.7072688 -2.7146014 4.8815349 -22.979089 0 1345500 -22.979093 -22.979093 0.5712544 0.68319613 0.7933396 0.23722746 -22.979093 0 1345600 -22.979093 -22.979093 -0.080545021 -0.18099681 -0.13516247 0.07452421 -22.979093 0 1345700 -22.979093 -22.979093 -0.023417191 0.097955065 -0.070740397 -0.09746624 -22.979093 0 1345800 -22.979093 -22.979093 3.1112749e-06 0.00014949981 0.00012996619 -0.00027013217 -22.979093 0 1345900 -22.979093 -22.979093 -5.8339662e-06 8.233426e-07 6.5484915e-07 -1.898009e-05 -22.979093 0 1345905 -22.979093 -22.979093 -3.4959718e-06 -7.2468663e-06 -7.9451507e-06 4.7041017e-06 -22.979093 0 Loop time of 0.86073 on 1 procs for 548 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 = -22.9790520583 -22.9790927814 -22.9790927814 Force two-norm initial, final = 0.0393426 1.62231e-08 Force max component initial, final = 0.0367421 8.23416e-09 Final line search alpha, max atom move = 1 8.23416e-09 Iterations, force evaluations = 548 1095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74028 | 0.74028 | 0.74028 | 0.0 | 86.01 Neigh | 0.006757 | 0.006757 | 0.006757 | 0.0 | 0.79 Comm | 0.029084 | 0.029084 | 0.029084 | 0.0 | 3.38 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.07 Other | | 0.08386 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 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 : 1345905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345905 -22.978698 -22.978698 2.0724356 -1.0107988 1.1615781 6.0665275 -22.978698 0 1346000 -22.9787 -22.9787 0.013857699 0.028451793 0.022044418 -0.0089231132 -22.9787 0 1346100 -22.9787 -22.9787 -0.0014966184 0.0011041137 -0.0021109981 -0.0034829708 -22.9787 0 1346120 -22.9787 -22.9787 0.0074566476 0.0094769677 0.0062815776 0.0066113975 -22.9787 0 Loop time of 0.472981 on 1 procs for 215 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 = -22.9786984683 -22.9786997088 -22.9786997088 Force two-norm initial, final = 0.00675121 1.42936e-05 Force max component initial, final = 0.00628725 9.82193e-06 Final line search alpha, max atom move = 1 9.82193e-06 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42576 | 0.42576 | 0.42576 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01179 | 0.01179 | 0.01179 | 0.0 | 2.49 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.05 Other | | 0.03511 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346120 -22.980238 -22.980238 -8.0330394 3.5629162 -4.4276832 -23.234351 -22.980238 0 1346200 -22.980254 -22.980254 -0.62735494 -0.66640138 -1.5793541 0.36369063 -22.980254 0 1346300 -22.980255 -22.980255 0.031931114 -0.018163659 -0.33696889 0.45092589 -22.980255 0 1346400 -22.980255 -22.980255 0.099568652 0.11319873 0.057109573 0.12839765 -22.980255 0 1346500 -22.980255 -22.980255 0.054757455 -0.015856227 0.01950621 0.16062238 -22.980255 0 1346600 -22.980255 -22.980255 4.2973218e-05 2.5127149e-05 7.0960036e-05 3.283247e-05 -22.980255 0 1346609 -22.980255 -22.980255 -0.00047736846 -0.00052452235 -0.00035255903 -0.00055502399 -22.980255 0 Loop time of 1.11035 on 1 procs for 489 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 = -22.9802375766 -22.9802548389 -22.9802548389 Force two-norm initial, final = 0.0257078 8.98511e-07 Force max component initial, final = 0.02408 5.75228e-07 Final line search alpha, max atom move = 1 5.75228e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95551 | 0.95551 | 0.95551 | 0.0 | 86.06 Neigh | 0.0085406 | 0.0085406 | 0.0085406 | 0.0 | 0.77 Comm | 0.027608 | 0.027608 | 0.027608 | 0.0 | 2.49 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.05 Other | | 0.1181 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 1346609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346609 -22.983666 -22.983666 -16.010022 9.7549553 -8.8313693 -48.953653 -22.983666 0 1346700 -22.983747 -22.983747 0.74082296 2.2143904 0.93158652 -0.92350807 -22.983747 0 1346800 -22.983749 -22.983749 -0.043772508 -0.019988426 -0.045693316 -0.065635781 -22.983749 0 1346900 -22.983749 -22.983749 -0.003294798 -0.014632336 -0.015075218 0.019823159 -22.983749 0 1347000 -22.983749 -22.983749 -0.00099762888 0.010860957 -0.013748292 -0.00010555171 -22.983749 0 1347100 -22.983749 -22.983749 -0.00077556341 0.00070208814 -0.0040791185 0.0010503401 -22.983749 0 1347195 -22.983749 -22.983749 0.00012411355 0.00085541936 -7.2731437e-05 -0.00041034729 -22.983749 0 Loop time of 1.52236 on 1 procs for 586 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 = -22.9836655522 -22.9837492364 -22.9837492364 Force two-norm initial, final = 0.0546566 1.01101e-06 Force max component initial, final = 0.0507327 8.86383e-07 Final line search alpha, max atom move = 1 8.86383e-07 Iterations, force evaluations = 586 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2374 | 1.2374 | 1.2374 | 0.0 | 81.28 Neigh | 0.0103 | 0.0103 | 0.0103 | 0.0 | 0.68 Comm | 0.049762 | 0.049762 | 0.049762 | 0.0 | 3.27 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.016354 | 0.016354 | 0.016354 | 0.0 | 1.07 Other | | 0.2084 | | | 13.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 1347195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347195 -22.988953 -22.988953 -25.967948 12.160136 -14.304074 -75.759905 -22.988953 0 1347200 -22.989088 -22.989088 -4.7122843 12.557779 -12.197514 -14.497118 -22.989088 0 1347300 -22.989152 -22.989152 -0.090981377 -0.14373745 -0.023750048 -0.10545663 -22.989152 0 1347400 -22.989152 -22.989152 0.063845577 0.13104367 0.023175614 0.037317447 -22.989152 0 1347500 -22.989152 -22.989152 0.00039097794 -0.00053922222 -4.9796162e-05 0.0017619522 -22.989152 0 1347600 -22.989152 -22.989152 -0.00013062473 0.00035938363 -0.0020122617 0.0012610039 -22.989152 0 1347700 -22.989152 -22.989152 -8.326128e-05 -5.9052945e-05 -7.6010909e-05 -0.00011471999 -22.989152 0 1347800 -22.989152 -22.989152 2.5193442e-08 -1.000782e-07 1.133585e-06 -9.5792651e-07 -22.989152 0 1347900 -22.989152 -22.989152 3.0849877e-09 3.9517575e-09 2.5927625e-09 2.7104432e-09 -22.989152 0 1347938 -22.989152 -22.989152 -1.8074144e-10 -2.2213745e-09 2.9021861e-09 -1.223036e-09 -22.989152 0 Loop time of 1.44656 on 1 procs for 743 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 = -22.9889526475 -22.989152317 -22.989152317 Force two-norm initial, final = 0.0840947 1.78041e-11 Force max component initial, final = 0.0785041 3.58769e-12 Final line search alpha, max atom move = 1 3.58769e-12 Iterations, force evaluations = 743 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2089 | 1.2089 | 1.2089 | 0.0 | 83.57 Neigh | 0.021424 | 0.021424 | 0.021424 | 0.0 | 1.48 Comm | 0.048564 | 0.048564 | 0.048564 | 0.0 | 3.36 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.06 Other | | 0.1665 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 1347938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347938 -22.99599 -22.99599 -33.245139 17.073345 -19.691316 -97.117445 -22.99599 0 1348000 -22.996331 -22.996331 0.045818239 -0.40400608 0.75356152 -0.21210073 -22.996331 0 1348100 -22.996336 -22.996336 0.38922834 0.49254839 -0.083943001 0.75907964 -22.996336 0 1348200 -22.996336 -22.996336 0.049617078 0.060839427 0.025655564 0.062356241 -22.996336 0 1348300 -22.996336 -22.996336 0.020178903 0.00145218 0.029776 0.029308529 -22.996336 0 1348400 -22.996336 -22.996336 -6.612308e-05 -0.0003963172 -2.6177733e-05 0.00022412569 -22.996336 0 1348500 -22.996336 -22.996336 -0.00068391107 -0.00034072343 -0.00099893063 -0.00071207914 -22.996336 0 1348560 -22.996336 -22.996336 -5.719549e-05 -8.2219976e-05 5.5767394e-05 -0.00014513389 -22.996336 0 Loop time of 1.16946 on 1 procs for 622 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 = -22.9959895344 -22.9963363769 -22.9963363769 Force two-norm initial, final = 0.108465 1.84333e-07 Force max component initial, final = 0.100617 1.50367e-07 Final line search alpha, max atom move = 1 1.50367e-07 Iterations, force evaluations = 622 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98146 | 0.98146 | 0.98146 | 0.0 | 83.92 Neigh | 0.02073 | 0.02073 | 0.02073 | 0.0 | 1.77 Comm | 0.040813 | 0.040813 | 0.040813 | 0.0 | 3.49 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.07 Other | | 0.1255 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 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 : 1348560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348560 -23.004565 -23.004565 -40.032653 20.826915 -24.798126 -116.12675 -23.004565 0 1348600 -23.005038 -23.005038 -2.1181758 -14.430631 5.5577825 2.5183215 -23.005038 0 1348700 -23.005068 -23.005068 0.18951015 -0.58756365 0.9535868 0.20250731 -23.005068 0 1348800 -23.005068 -23.005068 -0.038117113 -0.11136397 0.029229905 -0.032217273 -23.005068 0 1348900 -23.005068 -23.005068 -0.014808135 -0.026701048 -0.015896637 -0.0018267217 -23.005068 0 1349000 -23.005068 -23.005068 0.0034003313 -0.00017550896 0.0043841415 0.0059923613 -23.005068 0 1349100 -23.005068 -23.005068 0.00023147404 0.00043916715 2.858391e-05 0.00022667105 -23.005068 0 1349200 -23.005068 -23.005068 3.2378798e-05 1.956369e-05 6.0601403e-05 1.6971302e-05 -23.005068 0 1349278 -23.005068 -23.005068 4.2414738e-07 8.0496695e-08 7.1161803e-07 4.8032742e-07 -23.005068 0 Loop time of 1.50453 on 1 procs for 718 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0045647898 -23.0050683812 -23.0050683812 Force two-norm initial, final = 0.130027 5.82483e-09 Force max component initial, final = 0.120282 1.1161e-09 Final line search alpha, max atom move = 0.5 5.5805e-10 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2693 | 1.2693 | 1.2693 | 0.0 | 84.37 Neigh | 0.030083 | 0.030083 | 0.030083 | 0.0 | 2.00 Comm | 0.047395 | 0.047395 | 0.047395 | 0.0 | 3.15 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.06 Other | | 0.1567 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 1349278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349278 -23.014269 -23.014269 -45.440267 24.407942 -29.82198 -130.90676 -23.014269 0 1349300 -23.014832 -23.014832 3.5444017 0.79436454 8.0503964 1.7884443 -23.014832 0 1349400 -23.014898 -23.014898 0.83968252 0.72794363 -0.44261439 2.2337183 -23.014898 0 1349500 -23.014899 -23.014899 0.21857658 0.051375937 0.13822557 0.46612824 -23.014899 0 1349600 -23.0149 -23.0149 -0.14667937 -0.26292704 -0.12588778 -0.051223288 -23.0149 0 1349700 -23.0149 -23.0149 -5.4273727e-06 -4.3544903e-05 -0.00025966057 0.00028692335 -23.0149 0 1349800 -23.0149 -23.0149 7.4868354e-06 9.1674855e-06 6.7549332e-06 6.5380877e-06 -23.0149 0 1349900 -23.0149 -23.0149 4.6633894e-09 6.8726123e-08 5.9520383e-08 -1.1425634e-07 -23.0149 0 1349955 -23.0149 -23.0149 7.6074732e-10 8.4057117e-10 4.9602967e-10 9.4564111e-10 -23.0149 0 Loop time of 1.28716 on 1 procs for 677 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 = -23.014268853 -23.0148995313 -23.0148995313 Force two-norm initial, final = 0.146965 1.52658e-12 Force max component initial, final = 0.135552 9.79246e-13 Final line search alpha, max atom move = 1 9.79246e-13 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0508 | 1.0508 | 1.0508 | 0.0 | 81.64 Neigh | 0.037426 | 0.037426 | 0.037426 | 0.0 | 2.91 Comm | 0.046484 | 0.046484 | 0.046484 | 0.0 | 3.61 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.07 Other | | 0.1513 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 1349955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349955 -23.02432 -23.02432 -45.257102 29.318938 -33.518899 -131.57135 -23.02432 0 1350000 -23.024936 -23.024936 -5.8889933 -0.098622428 -8.1212497 -9.4471077 -23.024936 0 1350100 -23.024973 -23.024973 0.070781301 0.41882037 0.35203031 -0.55850678 -23.024973 0 1350200 -23.024973 -23.024973 0.0054938133 0.0038127399 0.012052604 0.00061609576 -23.024973 0 1350300 -23.024973 -23.024973 0.024481083 0.013491377 0.042952161 0.016999711 -23.024973 0 1350345 -23.024973 -23.024973 -0.016915835 -0.016078793 -0.02363532 -0.011033394 -23.024973 0 Loop time of 0.73661 on 1 procs for 390 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 = -23.0243195812 -23.0249730369 -23.0249730369 Force two-norm initial, final = 0.149565 3.18521e-05 Force max component initial, final = 0.136198 2.44613e-05 Final line search alpha, max atom move = 1 2.44613e-05 Iterations, force evaluations = 390 779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58887 | 0.58887 | 0.58887 | 0.0 | 79.94 Neigh | 0.041976 | 0.041976 | 0.041976 | 0.0 | 5.70 Comm | 0.027275 | 0.027275 | 0.027275 | 0.0 | 3.70 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.07 Other | | 0.07786 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 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 : 1350345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350345 -23.033396 -23.033396 -40.836022 32.073 -36.367273 -118.21379 -23.033396 0 1350400 -23.033904 -23.033904 -2.7467476 -4.0097559 -4.1635426 -0.066944294 -23.033904 0 1350500 -23.033918 -23.033918 -0.19495838 -0.334165 0.35269363 -0.60340376 -23.033918 0 1350600 -23.033918 -23.033918 -0.049685021 -0.062255809 -0.0022815715 -0.084517682 -23.033918 0 1350700 -23.033918 -23.033918 0.00065483803 0.00037789003 0.00093542344 0.00065120062 -23.033918 0 1350702 -23.033918 -23.033918 -0.0025848629 0.0066514357 -0.011912071 -0.0024939528 -23.033918 0 Loop time of 0.745743 on 1 procs for 357 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 = -23.0333958971 -23.0339184843 -23.0339184843 Force two-norm initial, final = 0.137253 1.44441e-05 Force max component initial, final = 0.122334 1.23254e-05 Final line search alpha, max atom move = 1 1.23254e-05 Iterations, force evaluations = 357 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58749 | 0.58749 | 0.58749 | 0.0 | 78.78 Neigh | 0.029436 | 0.029436 | 0.029436 | 0.0 | 3.95 Comm | 0.025418 | 0.025418 | 0.025418 | 0.0 | 3.41 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.06 Other | | 0.1029 | | | 13.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350702 -23.039612 -23.039612 -26.81061 34.594491 -36.522157 -78.504163 -23.039612 0 1350800 -23.039849 -23.039849 1.4288582 0.74168971 0.32691198 3.2179729 -23.039849 0 1350900 -23.03985 -23.03985 -0.091257893 0.023869087 0.36539739 -0.66304016 -23.03985 0 1351000 -23.039851 -23.039851 -0.079074437 -0.35363773 -0.44458523 0.56099965 -23.039851 0 1351100 -23.039851 -23.039851 0.044344778 0.14725906 0.078533137 -0.09275786 -23.039851 0 1351200 -23.039851 -23.039851 0.0044923852 0.0061233816 -0.0067541823 0.014107956 -23.039851 0 1351300 -23.039851 -23.039851 5.8044055e-05 -4.009505e-05 -2.259006e-05 0.00023681727 -23.039851 0 1351400 -23.039851 -23.039851 2.6873305e-06 2.2003361e-05 -1.0844145e-05 -3.0972241e-06 -23.039851 0 1351408 -23.039851 -23.039851 -6.0871788e-08 -2.162718e-07 5.6899368e-07 -5.3533724e-07 -23.039851 0 Loop time of 1.41398 on 1 procs for 706 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0396124853 -23.0398507839 -23.0398507839 Force two-norm initial, final = 0.0996493 9.67967e-09 Force max component initial, final = 0.0812184 2.33313e-09 Final line search alpha, max atom move = 0.5 1.16657e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1791 | 1.1791 | 1.1791 | 0.0 | 83.39 Neigh | 0.01791 | 0.01791 | 0.01791 | 0.0 | 1.27 Comm | 0.058135 | 0.058135 | 0.058135 | 0.0 | 4.11 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.06 Other | | 0.1577 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 1351408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351408 -23.040793 -23.040793 -3.8920511 35.712055 -33.050187 -14.338021 -23.040793 0 1351500 -23.040806 -23.040806 0.22438749 0.38613544 0.012443601 0.27458343 -23.040806 0 1351600 -23.040806 -23.040806 0.096498073 0.028059728 0.19151642 0.069918073 -23.040806 0 1351700 -23.040806 -23.040806 0.054816686 0.10763664 -0.0026347613 0.059448178 -23.040806 0 1351800 -23.040806 -23.040806 -0.00044106637 -0.002351501 0.00053995251 0.00048834943 -23.040806 0 1351900 -23.040806 -23.040806 -0.0050988515 -0.0062199505 -0.0039980515 -0.0050785523 -23.040806 0 1352000 -23.040806 -23.040806 9.7601e-07 1.861032e-05 -6.1237105e-06 -9.5585797e-06 -23.040806 0 1352062 -23.040806 -23.040806 1.3451975e-06 -3.6329521e-06 5.4616983e-06 2.2068462e-06 -23.040806 0 Loop time of 1.40485 on 1 procs for 654 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 = -23.0407932388 -23.0408064788 -23.0408064788 Force two-norm initial, final = 0.0526737 7.31766e-09 Force max component initial, final = 0.0369406 5.65027e-09 Final line search alpha, max atom move = 1 5.65027e-09 Iterations, force evaluations = 654 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.212 | 1.212 | 1.212 | 0.0 | 86.27 Neigh | 0.0023551 | 0.0023551 | 0.0023551 | 0.0 | 0.17 Comm | 0.057831 | 0.057831 | 0.057831 | 0.0 | 4.12 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.06 Other | | 0.1317 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 1352062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352062 -23.035504 -23.035504 25.601574 33.295108 -26.144503 69.654118 -23.035504 0 1352100 -23.035667 -23.035667 -0.16546805 1.6298047 0.375003 -2.5012118 -23.035667 0 1352200 -23.035675 -23.035675 0.015070311 0.023212799 -0.017797536 0.03979567 -23.035675 0 1352300 -23.035675 -23.035675 0.0041545205 0.0096273746 0.0098141503 -0.0069779635 -23.035675 0 1352400 -23.035675 -23.035675 0.00027372992 -0.00025171924 0.00083945584 0.00023345315 -23.035675 0 1352500 -23.035675 -23.035675 5.9004452e-06 1.3586727e-05 -7.8069088e-06 1.1921517e-05 -23.035675 0 1352600 -23.035675 -23.035675 7.4671582e-08 -3.187109e-06 5.3312205e-06 -1.9200967e-06 -23.035675 0 1352648 -23.035675 -23.035675 1.224365e-07 -1.0916064e-07 -4.2358378e-08 5.1882851e-07 -23.035675 0 Loop time of 1.14503 on 1 procs for 586 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 = -23.0355043046 -23.0356747343 -23.0356747343 Force two-norm initial, final = 0.087211 7.53465e-10 Force max component initial, final = 0.0720485 5.36645e-10 Final line search alpha, max atom move = 1 5.36645e-10 Iterations, force evaluations = 586 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96324 | 0.96324 | 0.96324 | 0.0 | 84.12 Neigh | 0.010815 | 0.010815 | 0.010815 | 0.0 | 0.94 Comm | 0.038072 | 0.038072 | 0.038072 | 0.0 | 3.32 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.06 Other | | 0.132 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352648 -23.024138 -23.024138 55.222543 27.505371 -17.698153 155.86041 -23.024138 0 1352700 -23.024891 -23.024891 -2.0319709 0.24889971 -2.3960217 -3.9487907 -23.024891 0 1352800 -23.02493 -23.02493 -0.25347292 -0.47207489 0.03246108 -0.32080494 -23.02493 0 1352900 -23.02493 -23.02493 -0.076488318 -0.57197306 0.086080515 0.25642759 -23.02493 0 1353000 -23.02493 -23.02493 -0.011199219 -0.016730456 -0.0205519 0.0036846982 -23.02493 0 1353100 -23.02493 -23.02493 -1.2675777e-05 3.5175014e-05 6.5485441e-05 -0.00013868779 -23.02493 0 1353200 -23.02493 -23.02493 -1.0954643e-06 7.8126506e-06 3.2747578e-06 -1.4373801e-05 -23.02493 0 1353300 -23.02493 -23.02493 -2.5496162e-08 -2.4800867e-08 -3.1038052e-08 -2.0649569e-08 -23.02493 0 1353367 -23.02493 -23.02493 9.8592237e-10 4.4442603e-10 1.3958112e-09 1.1175298e-09 -23.02493 0 Loop time of 1.55965 on 1 procs for 719 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 = -23.0241384879 -23.024930348 -23.024930348 Force two-norm initial, final = 0.172042 2.66671e-12 Force max component initial, final = 0.161242 1.44455e-12 Final line search alpha, max atom move = 1 1.44455e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2971 | 1.2971 | 1.2971 | 0.0 | 83.17 Neigh | 0.026573 | 0.026573 | 0.026573 | 0.0 | 1.70 Comm | 0.060306 | 0.060306 | 0.060306 | 0.0 | 3.87 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.06 Other | | 0.1745 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 1353367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353367 -23.00884 -23.00884 76.564113 17.673386 -9.5137004 221.53265 -23.00884 0 1353400 -23.010249 -23.010249 1.0849001 20.461403 -16.953625 -0.25307759 -23.010249 0 1353500 -23.010366 -23.010366 0.36421961 0.67462684 0.30914681 0.10888519 -23.010366 0 1353600 -23.010367 -23.010367 -0.0046545127 0.022932926 0.0053127607 -0.042209225 -23.010367 0 1353700 -23.010367 -23.010367 0.0013124087 0.0081738813 0.0052781486 -0.0095148037 -23.010367 0 1353800 -23.010367 -23.010367 -0.0016747039 0.00096924295 -0.0037220433 -0.0022713114 -23.010367 0 1353900 -23.010367 -23.010367 -2.103797e-05 -3.8886783e-06 -9.2629331e-05 3.3404099e-05 -23.010367 0 1354000 -23.010367 -23.010367 2.6312611e-05 4.0003875e-05 7.9766286e-06 3.095733e-05 -23.010367 0 1354100 -23.010367 -23.010367 -2.4165161e-05 -3.8479121e-05 -1.3338183e-05 -2.0678181e-05 -23.010367 0 1354200 -23.010367 -23.010367 1.1814616e-08 3.8123257e-08 -5.1990224e-08 4.9310817e-08 -23.010367 0 1354219 -23.010367 -23.010367 3.0116382e-08 -1.4175134e-08 1.6129384e-08 8.8394898e-08 -23.010367 0 Loop time of 2.23715 on 1 procs for 852 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 = -23.0088403412 -23.0103669109 -23.0103669109 Force two-norm initial, final = 0.240609 1.10467e-10 Force max component initial, final = 0.229255 9.14678e-11 Final line search alpha, max atom move = 1 9.14678e-11 Iterations, force evaluations = 852 1701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8417 | 1.8417 | 1.8417 | 0.0 | 82.32 Neigh | 0.060294 | 0.060294 | 0.060294 | 0.0 | 2.70 Comm | 0.088307 | 0.088307 | 0.088307 | 0.0 | 3.95 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.04 Other | | 0.2457 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 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 : 1354219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354219 -22.992106 -22.992106 87.237027 6.4498609 -2.3440394 257.60526 -22.992106 0 1354300 -22.99406 -22.99406 2.3577943 4.7655896 4.0324727 -1.7246795 -22.99406 0 1354400 -22.994086 -22.994086 0.48771893 0.74761589 -0.036142842 0.75168374 -22.994086 0 1354500 -22.994086 -22.994086 -0.10111663 -0.40408043 0.0069466774 0.093783859 -22.994086 0 1354600 -22.994086 -22.994086 0.0040939005 0.0025363566 1.1050255e-05 0.0097342946 -22.994086 0 1354700 -22.994086 -22.994086 0.0035153208 0.002964961 0.003484637 0.0040963643 -22.994086 0 1354800 -22.994086 -22.994086 0.0025109907 -0.00034544923 0.0039483373 0.0039300841 -22.994086 0 1354900 -22.994086 -22.994086 -5.2878153e-05 1.0053567e-05 -0.00018821573 1.9527709e-05 -22.994086 0 1354932 -22.994086 -22.994086 1.6037709e-06 1.6974245e-06 1.8511077e-06 1.2627803e-06 -22.994086 0 Loop time of 1.33247 on 1 procs for 713 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9921061211 -22.9940861043 -22.9940861043 Force two-norm initial, final = 0.278685 6.94288e-08 Force max component initial, final = 0.266704 1.57868e-08 Final line search alpha, max atom move = 0.5 7.89342e-09 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0968 | 1.0968 | 1.0968 | 0.0 | 82.32 Neigh | 0.064487 | 0.064487 | 0.064487 | 0.0 | 4.84 Comm | 0.060102 | 0.060102 | 0.060102 | 0.0 | 4.51 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.06 Other | | 0.1101 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 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 : 1354932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354932 -22.975728 -22.975728 89.057458 -1.8644308 1.8674475 267.16936 -22.975728 0 1355000 -22.977761 -22.977761 -6.1074046 -6.2242204 -9.9704972 -2.1274961 -22.977761 0 1355100 -22.977793 -22.977793 -0.51535954 -0.55115527 -0.50375694 -0.49116641 -22.977793 0 1355200 -22.977793 -22.977793 -0.0039437167 -0.0052163557 -0.0021779119 -0.0044368827 -22.977793 0 1355300 -22.977793 -22.977793 -0.0001598391 -0.00023027129 -1.1351435e-05 -0.00023789457 -22.977793 0 1355314 -22.977793 -22.977793 0.00022958751 0.00043658944 3.2197793e-05 0.00021997528 -22.977793 0 Loop time of 0.594329 on 1 procs for 382 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9757279619 -22.9777928607 -22.9777928607 Force two-norm initial, final = 0.288697 7.15875e-07 Force max component initial, final = 0.276751 4.52549e-07 Final line search alpha, max atom move = 0.5 2.26274e-07 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47943 | 0.47943 | 0.47943 | 0.0 | 80.67 Neigh | 0.035106 | 0.035106 | 0.035106 | 0.0 | 5.91 Comm | 0.021599 | 0.021599 | 0.021599 | 0.0 | 3.63 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.06 Other | | 0.05773 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 31 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 : 1355314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355314 -22.960646 -22.960646 84.335584 -7.1562418 3.4063672 256.75663 -22.960646 0 1355400 -22.962506 -22.962506 0.52437587 -0.28653669 -0.067848834 1.9275131 -22.962506 0 1355500 -22.962523 -22.962523 -1.3988513 -0.78793108 -0.51165927 -2.8969636 -22.962523 0 1355600 -22.962524 -22.962524 0.35447085 0.55077344 0.67534321 -0.16270411 -22.962524 0 1355700 -22.962524 -22.962524 -0.017746515 -0.0046835282 -0.024258166 -0.024297849 -22.962524 0 1355800 -22.962524 -22.962524 -0.00011230148 -0.0022297195 -0.00036609818 0.0022589132 -22.962524 0 1355830 -22.962524 -22.962524 0.00057620504 0.00045646745 0.00064657076 0.00062557692 -22.962524 0 Loop time of 0.845973 on 1 procs for 516 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 = -22.9606460241 -22.9625240968 -22.9625240968 Force two-norm initial, final = 0.277349 1.07898e-06 Force max component initial, final = 0.26611 6.70448e-07 Final line search alpha, max atom move = 1 6.70448e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69174 | 0.69174 | 0.69174 | 0.0 | 81.77 Neigh | 0.035768 | 0.035768 | 0.035768 | 0.0 | 4.23 Comm | 0.03052 | 0.03052 | 0.03052 | 0.0 | 3.61 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.07 Other | | 0.08722 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59598 ave 59598 max 59598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59598 Ave neighs/atom = 513.776 Neighbor list builds = 35 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 : 1355830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355830 -22.947299 -22.947299 77.079493 -10.421383 4.7870833 236.87278 -22.947299 0 1355900 -22.948856 -22.948856 -1.8624934 -1.7365253 -4.3218174 0.4708625 -22.948856 0 1356000 -22.948868 -22.948868 -0.12201456 -0.96386656 -1.550945 2.1487679 -22.948868 0 1356100 -22.948869 -22.948869 -0.095759363 -0.1668044 0.017429567 -0.13790326 -22.948869 0 1356200 -22.948869 -22.948869 -0.090276617 -0.087679067 -0.088644413 -0.094506372 -22.948869 0 1356300 -22.948869 -22.948869 0.035241808 0.035462604 0.035801779 0.034461043 -22.948869 0 1356400 -22.948869 -22.948869 -0.017905561 -0.019003477 -0.018454641 -0.016258563 -22.948869 0 1356500 -22.948869 -22.948869 0.025170038 0.026577567 0.02782178 0.021110769 -22.948869 0 1356542 -22.948869 -22.948869 -0.0083642451 -0.011274005 -0.0055882426 -0.0082304875 -22.948869 0 Loop time of 1.14222 on 1 procs for 712 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 = -22.9472988513 -22.9488688301 -22.9488688301 Force two-norm initial, final = 0.255682 1.58384e-05 Force max component initial, final = 0.245635 1.1698e-05 Final line search alpha, max atom move = 1 1.1698e-05 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95711 | 0.95711 | 0.95711 | 0.0 | 83.79 Neigh | 0.030245 | 0.030245 | 0.030245 | 0.0 | 2.65 Comm | 0.040252 | 0.040252 | 0.040252 | 0.0 | 3.52 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.07 Other | | 0.1137 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59590 ave 59590 max 59590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59590 Ave neighs/atom = 513.707 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 : 1356542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356542 -22.935876 -22.935876 65.915954 -12.319234 4.994211 205.07289 -22.935876 0 1356600 -22.93705 -22.93705 -3.7506186 4.3659465 -16.22105 0.60324766 -22.93705 0 1356700 -22.937073 -22.937073 -0.41956715 -1.0198061 -0.71154658 0.47265118 -22.937073 0 1356800 -22.937073 -22.937073 0.50347084 0.043744462 0.71459592 0.75207215 -22.937073 0 1356900 -22.937073 -22.937073 -0.071083237 -0.14973028 -0.030983964 -0.032535465 -22.937073 0 1357000 -22.937074 -22.937074 -0.0057256016 -0.011418073 -0.0046697899 -0.0010889416 -22.937074 0 1357100 -22.937074 -22.937074 2.9249948e-05 2.7713508e-05 7.9769919e-05 -1.9733582e-05 -22.937074 0 1357200 -22.937074 -22.937074 -1.5713281e-07 -7.3891012e-07 -1.6678215e-07 4.3429384e-07 -22.937074 0 1357300 -22.937074 -22.937074 -2.4080084e-09 -2.3165792e-09 -2.6696447e-09 -2.2378013e-09 -22.937074 0 1357320 -22.937074 -22.937074 5.2887911e-11 1.3082234e-10 9.6762046e-11 -6.8920654e-11 -22.937074 0 Loop time of 1.20459 on 1 procs for 778 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 = -22.9358758153 -22.937073565 -22.937073565 Force two-norm initial, final = 0.221621 3.93557e-13 Force max component initial, final = 0.212769 1.35802e-13 Final line search alpha, max atom move = 1 1.35802e-13 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0062 | 1.0062 | 1.0062 | 0.0 | 83.53 Neigh | 0.035111 | 0.035111 | 0.035111 | 0.0 | 2.91 Comm | 0.042598 | 0.042598 | 0.042598 | 0.0 | 3.54 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.07 Other | | 0.1197 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59542 ave 59542 max 59542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59542 Ave neighs/atom = 513.293 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 : 1357320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357320 -22.926316 -22.926316 55.105474 -12.515741 4.2030528 173.62911 -22.926316 0 1357400 -22.927173 -22.927173 -1.9972532 2.9128997 -5.3976195 -3.5070398 -22.927173 0 1357500 -22.92718 -22.92718 0.058193794 -0.30630901 -0.027486782 0.50837717 -22.92718 0 1357600 -22.927181 -22.927181 -0.038385641 -0.0080877005 -0.044982815 -0.062086408 -22.927181 0 1357700 -22.927181 -22.927181 -0.015173921 -0.02895901 -0.027213456 0.010650704 -22.927181 0 1357800 -22.927181 -22.927181 -0.01130419 -0.0078878857 -0.0090428127 -0.016981871 -22.927181 0 1357900 -22.927181 -22.927181 -4.0782978e-05 0.0014084079 0.00072145672 -0.0022522135 -22.927181 0 1358000 -22.927181 -22.927181 0.00038273639 0.00047430026 0.00050900119 0.00016490772 -22.927181 0 1358038 -22.927181 -22.927181 -4.3346277e-07 -2.041938e-05 2.1401227e-05 -2.282235e-06 -22.927181 0 Loop time of 1.11028 on 1 procs for 718 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9263157972 -22.9271805686 -22.9271805686 Force two-norm initial, final = 0.187701 1.88294e-07 Force max component initial, final = 0.180227 5.08792e-08 Final line search alpha, max atom move = 0.5 2.54396e-08 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93022 | 0.93022 | 0.93022 | 0.0 | 83.78 Neigh | 0.027233 | 0.027233 | 0.027233 | 0.0 | 2.45 Comm | 0.039603 | 0.039603 | 0.039603 | 0.0 | 3.57 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.07 Other | | 0.1123 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59516 ave 59516 max 59516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59516 Ave neighs/atom = 513.069 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 : 1358038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358038 -22.918575 -22.918575 43.662154 -12.542835 3.0285887 140.50071 -22.918575 0 1358100 -22.919142 -22.919142 -2.4894537 -7.3244512 -3.579764 3.4358539 -22.919142 0 1358200 -22.919153 -22.919153 0.02449826 0.047821989 -0.040691879 0.066364671 -22.919153 0 1358300 -22.919153 -22.919153 0.014677577 -0.17085822 0.048809325 0.16608163 -22.919153 0 1358400 -22.919153 -22.919153 -0.14105833 -0.10444352 -0.21605168 -0.10267977 -22.919153 0 1358500 -22.919153 -22.919153 -0.013617199 -0.014871028 -0.011844004 -0.014136565 -22.919153 0 1358600 -22.919153 -22.919153 -0.00073042915 -0.0018508171 -0.0011814063 0.00084093593 -22.919153 0 1358700 -22.919153 -22.919153 -8.7102684e-05 -0.00032048464 -0.00052048924 0.00057966583 -22.919153 0 1358800 -22.919153 -22.919153 4.2676004e-06 5.9703738e-07 8.5047532e-06 3.7010105e-06 -22.919153 0 1358900 -22.919153 -22.919153 2.0903126e-08 3.0605272e-08 5.4577685e-08 -2.2473579e-08 -22.919153 0 1358976 -22.919153 -22.919153 -3.3636544e-09 -1.7915438e-09 -7.9482499e-09 -3.511695e-10 -22.919153 0 Loop time of 1.46566 on 1 procs for 938 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 = -22.9185753911 -22.9191526368 -22.9191526368 Force two-norm initial, final = 0.152094 9.31113e-12 Force max component initial, final = 0.145897 8.25594e-12 Final line search alpha, max atom move = 1 8.25594e-12 Iterations, force evaluations = 938 1873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2322 | 1.2322 | 1.2322 | 0.0 | 84.07 Neigh | 0.030525 | 0.030525 | 0.030525 | 0.0 | 2.08 Comm | 0.052469 | 0.052469 | 0.052469 | 0.0 | 3.58 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.07 Other | | 0.1493 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59492 ave 59492 max 59492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59492 Ave neighs/atom = 512.862 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 : 1358976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358976 -22.912581 -22.912581 33.823149 -10.543712 2.6957996 109.31736 -22.912581 0 1359000 -22.912901 -22.912901 -0.93587337 -3.5043789 -0.44491262 1.1416714 -22.912901 0 1359100 -22.912933 -22.912933 0.20761746 1.0474061 -0.20624082 -0.21831291 -22.912933 0 1359200 -22.912933 -22.912933 0.037594174 0.63002434 0.33377772 -0.85101954 -22.912933 0 1359300 -22.912933 -22.912933 -0.35842553 -0.59036111 -0.091543297 -0.39337218 -22.912933 0 1359400 -22.912934 -22.912934 0.06318141 0.048807018 0.1053997 0.035337508 -22.912934 0 1359500 -22.912934 -22.912934 -0.013089897 -0.012957168 0.031551977 -0.0578645 -22.912934 0 1359600 -22.912934 -22.912934 5.5762152e-06 -1.8152374e-05 0.00034652529 -0.00031164427 -22.912934 0 1359641 -22.912934 -22.912934 5.9349528e-05 0.00071637936 0.00067744907 -0.0012157798 -22.912934 0 Loop time of 1.00483 on 1 procs for 665 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 = -22.9125810102 -22.9129337232 -22.9129337232 Force two-norm initial, final = 0.118372 1.77707e-06 Force max component initial, final = 0.113553 1.26289e-06 Final line search alpha, max atom move = 1 1.26289e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84331 | 0.84331 | 0.84331 | 0.0 | 83.93 Neigh | 0.024624 | 0.024624 | 0.024624 | 0.0 | 2.45 Comm | 0.035761 | 0.035761 | 0.035761 | 0.0 | 3.56 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.07 Other | | 0.1003 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59516 ave 59516 max 59516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59516 Ave neighs/atom = 513.069 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 : 1359641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359641 -22.908272 -22.908272 24.938806 -6.7066217 2.507786 79.015254 -22.908272 0 1359700 -22.908455 -22.908455 -0.57627213 -0.54671295 -1.1249603 -0.057143113 -22.908455 0 1359800 -22.908458 -22.908458 0.067837202 -0.067941169 0.12578847 0.1456643 -22.908458 0 1359900 -22.908458 -22.908458 0.0099487023 0.010848165 0.013287392 0.0057105496 -22.908458 0 1360000 -22.908458 -22.908458 0.0026693611 -0.0055844785 -0.0044605453 0.018053107 -22.908458 0 1360072 -22.908458 -22.908458 0.002869338 0.0019954642 0.003333742 0.0032788076 -22.908458 0 Loop time of 0.673151 on 1 procs for 431 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 = -22.9082721974 -22.9084581917 -22.9084581917 Force two-norm initial, final = 0.0854528 5.30081e-06 Force max component initial, final = 0.082098 3.46441e-06 Final line search alpha, max atom move = 1 3.46441e-06 Iterations, force evaluations = 431 861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56954 | 0.56954 | 0.56954 | 0.0 | 84.61 Neigh | 0.013744 | 0.013744 | 0.013744 | 0.0 | 2.04 Comm | 0.023238 | 0.023238 | 0.023238 | 0.0 | 3.45 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.06 Other | | 0.06609 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59474 ave 59474 max 59474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59474 Ave neighs/atom = 512.707 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 : 1360072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360072 -22.905586 -22.905586 15.047371 -5.1467647 1.3028088 48.98607 -22.905586 0 1360100 -22.905651 -22.905651 1.4323902 2.6518032 1.9938936 -0.34852632 -22.905651 0 1360200 -22.905657 -22.905657 -0.28994163 0.20594876 -0.96579963 -0.10997403 -22.905657 0 1360300 -22.905658 -22.905658 -0.4173915 -0.80260693 -0.21340425 -0.23616331 -22.905658 0 1360400 -22.905658 -22.905658 -0.12445536 -0.11141662 -0.032898414 -0.22905105 -22.905658 0 1360500 -22.905658 -22.905658 -0.0054071372 0.013915083 -0.0052160955 -0.024920399 -22.905658 0 1360600 -22.905658 -22.905658 -0.0007933892 -0.00025452836 0.00016567296 -0.0022913122 -22.905658 0 1360700 -22.905658 -22.905658 -6.3720389e-06 -2.464839e-08 -8.0980784e-06 -1.099339e-05 -22.905658 0 1360778 -22.905658 -22.905658 1.5898537e-09 -5.5490405e-08 4.0397656e-08 1.986231e-08 -22.905658 0 Loop time of 1.0216 on 1 procs for 706 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9055855153 -22.9056581232 -22.9056581232 Force two-norm initial, final = 0.0530559 1.33135e-09 Force max component initial, final = 0.0509071 2.87165e-10 Final line search alpha, max atom move = 0.5 1.43583e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87313 | 0.87313 | 0.87313 | 0.0 | 85.47 Neigh | 0.0091238 | 0.0091238 | 0.0091238 | 0.0 | 0.89 Comm | 0.035973 | 0.035973 | 0.035973 | 0.0 | 3.52 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.07 Other | | 0.1025 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59480 ave 59480 max 59480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59480 Ave neighs/atom = 512.759 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 : 1360778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360778 -22.904495 -22.904495 6.5646568 -1.1312639 0.54798537 20.277249 -22.904495 0 1360800 -22.904506 -22.904506 -2.2750036 -2.2719312 -1.6931276 -2.8599518 -22.904506 0 1360900 -22.904508 -22.904508 -0.078797835 -0.012842466 -0.038507893 -0.18504315 -22.904508 0 1361000 -22.904508 -22.904508 -2.9394835e-06 -0.00011651532 0.00024125167 -0.00013355479 -22.904508 0 1361100 -22.904508 -22.904508 0.00011571342 4.897112e-05 0.00019013361 0.00010803553 -22.904508 0 1361200 -22.904508 -22.904508 2.0222674e-06 5.8471988e-06 5.6841262e-07 -3.4880928e-07 -22.904508 0 1361300 -22.904508 -22.904508 1.6129702e-08 2.1211288e-08 6.9083209e-09 2.0269497e-08 -22.904508 0 1361360 -22.904508 -22.904508 -8.7087771e-11 4.3740928e-11 3.2318693e-10 -6.2819117e-10 -22.904508 0 Loop time of 0.859212 on 1 procs for 582 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 = -22.9044950613 -22.904507577 -22.904507577 Force two-norm initial, final = 0.0218672 9.4792e-13 Force max component initial, final = 0.0210749 6.52906e-13 Final line search alpha, max atom move = 1 6.52906e-13 Iterations, force evaluations = 582 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72655 | 0.72655 | 0.72655 | 0.0 | 84.56 Neigh | 0.010191 | 0.010191 | 0.010191 | 0.0 | 1.19 Comm | 0.03119 | 0.03119 | 0.03119 | 0.0 | 3.63 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.08 Other | | 0.09048 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59496 ave 59496 max 59496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59496 Ave neighs/atom = 512.897 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 : 1361360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361360 -22.90499 -22.90499 -2.1741207 1.5602311 -0.18753584 -7.8950573 -22.90499 0 1361400 -22.904992 -22.904992 -0.51299893 -0.3106753 -1.1749918 -0.05332966 -22.904992 0 1361500 -22.904992 -22.904992 -0.08514131 -0.19237753 -0.049590324 -0.013456074 -22.904992 0 1361600 -22.904992 -22.904992 -0.046744328 -0.0051631791 -0.054855768 -0.080214038 -22.904992 0 1361700 -22.904992 -22.904992 -0.0085671154 -0.017617611 -0.0062893355 -0.0017943998 -22.904992 0 1361759 -22.904992 -22.904992 0.0028852316 0.0035390582 0.0017337394 0.0033828972 -22.904992 0 Loop time of 0.589102 on 1 procs for 399 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 = -22.9049901031 -22.9049921007 -22.9049921007 Force two-norm initial, final = 0.00866949 5.46557e-06 Force max component initial, final = 0.00820607 3.67839e-06 Final line search alpha, max atom move = 1 3.67839e-06 Iterations, force evaluations = 399 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50348 | 0.50348 | 0.50348 | 0.0 | 85.46 Neigh | 0.0018649 | 0.0018649 | 0.0018649 | 0.0 | 0.32 Comm | 0.021075 | 0.021075 | 0.021075 | 0.0 | 3.58 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.07 Other | | 0.06219 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59536 ave 59536 max 59536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59536 Ave neighs/atom = 513.241 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 : 1361759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361759 -22.907067 -22.907067 -10.681338 3.1548259 0.07824498 -35.277086 -22.907067 0 1361800 -22.907106 -22.907106 1.4979911 0.96946755 1.1496106 2.3748951 -22.907106 0 1361900 -22.907107 -22.907107 -0.10574286 -0.030618024 -0.27399837 -0.012612201 -22.907107 0 1362000 -22.907107 -22.907107 0.011409325 0.038462162 -0.01095588 0.0067216933 -22.907107 0 1362100 -22.907107 -22.907107 0.00028728171 -0.00096511687 0.0013392575 0.00048770449 -22.907107 0 1362157 -22.907107 -22.907107 0.00025239269 0.00013563409 0.00015103558 0.0004705084 -22.907107 0 Loop time of 0.592346 on 1 procs for 398 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 = -22.9070672197 -22.9071074479 -22.9071074479 Force two-norm initial, final = 0.0381504 5.39727e-07 Force max component initial, final = 0.0366661 4.89033e-07 Final line search alpha, max atom move = 1 4.89033e-07 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50144 | 0.50144 | 0.50144 | 0.0 | 84.65 Neigh | 0.0083094 | 0.0083094 | 0.0083094 | 0.0 | 1.40 Comm | 0.021193 | 0.021193 | 0.021193 | 0.0 | 3.58 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.07 Other | | 0.0609 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 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 : 1362157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362157 -22.910757 -22.910757 -18.523069 6.6534597 -0.44991558 -61.772751 -22.910757 0 1362200 -22.910878 -22.910878 -0.90807169 -0.81426865 -1.2314544 -0.67849205 -22.910878 0 1362300 -22.910882 -22.910882 -0.11655577 -0.1708477 -0.07927041 -0.099549197 -22.910882 0 1362400 -22.910882 -22.910882 0.01536319 -0.033361696 0.031935018 0.047516248 -22.910882 0 1362500 -22.910882 -22.910882 0.01490972 0.035294551 -0.0097602277 0.019194836 -22.910882 0 1362600 -22.910882 -22.910882 -0.001918394 -0.0017300412 -0.0036142583 -0.00041088259 -22.910882 0 1362602 -22.910882 -22.910882 0.0010633468 0.001475849 0.0029744608 -0.0012602695 -22.910882 0 Loop time of 0.662339 on 1 procs for 445 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 = -22.9107570188 -22.9108821363 -22.9108821363 Force two-norm initial, final = 0.0669264 3.99363e-06 Force max component initial, final = 0.0641992 3.09085e-06 Final line search alpha, max atom move = 1 3.09085e-06 Iterations, force evaluations = 445 889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55965 | 0.55965 | 0.55965 | 0.0 | 84.50 Neigh | 0.011139 | 0.011139 | 0.011139 | 0.0 | 1.68 Comm | 0.023492 | 0.023492 | 0.023492 | 0.0 | 3.55 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.07 Other | | 0.06746 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 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 : 1362602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362602 -22.916107 -22.916107 -28.071884 7.1114325 -2.727516 -88.59957 -22.916107 0 1362700 -22.916367 -22.916367 1.0996895 2.2551384 -0.061004177 1.1049343 -22.916367 0 1362800 -22.916367 -22.916367 0.31614514 0.70543692 -0.079133859 0.32213237 -22.916367 0 1362900 -22.916367 -22.916367 -0.11973508 -0.23887652 0.09072744 -0.21105615 -22.916367 0 1363000 -22.916367 -22.916367 -0.0025142515 -0.0048916833 -0.0038060011 0.0011549299 -22.916367 0 1363100 -22.916367 -22.916367 -0.00021362785 -0.00045907546 2.5964678e-05 -0.00020777278 -22.916367 0 1363200 -22.916367 -22.916367 -8.6250563e-06 -3.9376167e-05 7.3875912e-05 -6.0374914e-05 -22.916367 0 1363300 -22.916367 -22.916367 4.2733521e-05 2.3202429e-05 6.2030335e-05 4.2967797e-05 -22.916367 0 1363400 -22.916367 -22.916367 -7.9800996e-07 5.8486096e-06 -6.7487182e-06 -1.4939213e-06 -22.916367 0 1363500 -22.916367 -22.916367 -5.9520512e-08 -5.21249e-07 1.7119999e-07 1.7148747e-07 -22.916367 0 1363571 -22.916367 -22.916367 3.786112e-07 8.5418124e-07 4.0566503e-07 -1.2401268e-07 -22.916367 0 Loop time of 1.49721 on 1 procs for 969 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 = -22.9161065098 -22.916367368 -22.916367368 Force two-norm initial, final = 0.0957758 9.9724e-10 Force max component initial, final = 0.0920653 8.8737e-10 Final line search alpha, max atom move = 1 8.8737e-10 Iterations, force evaluations = 969 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.262 | 1.262 | 1.262 | 0.0 | 84.29 Neigh | 0.021037 | 0.021037 | 0.021037 | 0.0 | 1.41 Comm | 0.053843 | 0.053843 | 0.053843 | 0.0 | 3.60 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.07 Other | | 0.159 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59496 ave 59496 max 59496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59496 Ave neighs/atom = 512.897 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 : 1363571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363571 -22.923179 -22.923179 -35.955592 9.214588 -2.885547 -114.19582 -22.923179 0 1363600 -22.923585 -22.923585 -8.1867604 -5.7244422 -0.82691903 -18.00892 -22.923585 0 1363700 -22.923622 -22.923622 -0.011017416 -0.051739219 -0.069486475 0.088173447 -22.923622 0 1363800 -22.923622 -22.923622 -0.047380575 -0.045651143 -0.010369877 -0.086120705 -22.923622 0 1363900 -22.923622 -22.923622 -0.012803321 0.021261095 -0.017711843 -0.041959216 -22.923622 0 1364000 -22.923622 -22.923622 -0.0001883464 -0.0014732602 -0.00048977065 0.0013979917 -22.923622 0 1364100 -22.923622 -22.923622 -9.6888596e-05 -9.5696466e-05 -0.00011126637 -8.3702955e-05 -22.923622 0 1364200 -22.923622 -22.923622 -2.6303946e-07 -8.1974216e-08 -1.474731e-07 -5.5967107e-07 -22.923622 0 1364300 -22.923622 -22.923622 1.2531367e-08 1.7709353e-08 6.8232766e-09 1.306147e-08 -22.923622 0 1364363 -22.923622 -22.923622 -8.5560385e-10 -3.1798069e-09 -9.5280887e-10 1.5658042e-09 -22.923622 0 Loop time of 1.16869 on 1 procs for 792 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 = -22.9231792742 -22.9236218943 -22.9236218943 Force two-norm initial, final = 0.123452 3.82424e-12 Force max component initial, final = 0.118635 3.30233e-12 Final line search alpha, max atom move = 1 3.30233e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97927 | 0.97927 | 0.97927 | 0.0 | 83.79 Neigh | 0.028421 | 0.028421 | 0.028421 | 0.0 | 2.43 Comm | 0.041908 | 0.041908 | 0.041908 | 0.0 | 3.59 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.07 Other | | 0.1181 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59496 ave 59496 max 59496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59496 Ave neighs/atom = 512.897 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 : 1364363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364363 -22.932044 -22.932044 -44.48532 9.8727235 -3.9722922 -139.35639 -22.932044 0 1364400 -22.932675 -22.932675 2.5016015 2.5486735 2.5778694 2.3782615 -22.932675 0 1364500 -22.932716 -22.932716 0.44551076 0.79761107 -0.0079628431 0.54688405 -22.932716 0 1364600 -22.932717 -22.932717 0.47987843 0.11259137 0.45880662 0.8682373 -22.932717 0 1364700 -22.932717 -22.932717 0.13415955 0.24068478 -0.088666568 0.25046045 -22.932717 0 1364800 -22.932717 -22.932717 0.0063479252 0.0065955501 0.0062027466 0.0062454788 -22.932717 0 1364900 -22.932717 -22.932717 -0.00078143351 -0.00098259072 0.00025259679 -0.0016143066 -22.932717 0 1365000 -22.932717 -22.932717 -8.3468552e-05 -1.2016156e-05 -0.00063164636 0.00039325686 -22.932717 0 1365100 -22.932717 -22.932717 5.2852241e-05 0.00028009329 -0.00011603376 -5.5028046e-06 -22.932717 0 1365200 -22.932717 -22.932717 1.4600051e-07 1.2439266e-07 8.372296e-08 2.2988591e-07 -22.932717 0 1365300 -22.932717 -22.932717 4.9744138e-10 5.8072134e-10 9.2686834e-10 -1.526553e-11 -22.932717 0 1365309 -22.932717 -22.932717 -8.3758374e-10 -1.1628247e-09 -1.0558737e-10 -1.2443392e-09 -22.932717 0 Loop time of 1.43025 on 1 procs for 946 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 = -22.9320440455 -22.9327167111 -22.9327167111 Force two-norm initial, final = 0.150581 2.29513e-12 Force max component initial, final = 0.14473 1.29232e-12 Final line search alpha, max atom move = 1 1.29232e-12 Iterations, force evaluations = 946 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1943 | 1.1943 | 1.1943 | 0.0 | 83.50 Neigh | 0.036103 | 0.036103 | 0.036103 | 0.0 | 2.52 Comm | 0.05141 | 0.05141 | 0.05141 | 0.0 | 3.59 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.02 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.07 Other | | 0.1472 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 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 : 1365309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365309 -22.942765 -22.942765 -51.771159 10.624164 -3.8505549 -162.08709 -22.942765 0 1365400 -22.943694 -22.943694 -6.0775055 11.348251 -7.5135695 -22.067198 -22.943694 0 1365500 -22.943703 -22.943703 0.250634 0.75477379 0.03419071 -0.037062498 -22.943703 0 1365600 -22.943703 -22.943703 0.00035546296 0.0098965648 -0.0023860495 -0.0064441264 -22.943703 0 1365652 -22.943703 -22.943703 2.5688687e-05 -0.00010073861 0.0027330629 -0.0025552583 -22.943703 0 Loop time of 0.543577 on 1 procs for 343 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 = -22.9427646505 -22.9437026437 -22.9437026437 Force two-norm initial, final = 0.175183 4.06388e-06 Force max component initial, final = 0.168275 2.83633e-06 Final line search alpha, max atom move = 1 2.83633e-06 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43948 | 0.43948 | 0.43948 | 0.0 | 80.85 Neigh | 0.028364 | 0.028364 | 0.028364 | 0.0 | 5.22 Comm | 0.020271 | 0.020271 | 0.020271 | 0.0 | 3.73 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.07 Other | | 0.05502 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59533 ave 59533 max 59533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59533 Ave neighs/atom = 513.216 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 : 1365652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365652 -22.955335 -22.955335 -60.028192 8.7097242 -4.1758677 -184.61843 -22.955335 0 1365700 -22.9565 -22.9565 -0.46182004 7.1503999 -11.415239 2.8793786 -22.9565 0 1365800 -22.956572 -22.956572 0.44425671 -0.38002955 0.92961698 0.78318269 -22.956572 0 1365900 -22.956574 -22.956574 0.11524403 0.23715403 0.053451926 0.055126136 -22.956574 0 1366000 -22.956574 -22.956574 -0.011397308 -0.090059603 -0.039426187 0.095293867 -22.956574 0 1366045 -22.956574 -22.956574 -1.6190374e-05 0.00011734002 -0.00011890162 -4.7009522e-05 -22.956574 0 Loop time of 0.742459 on 1 procs for 393 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.955335195 -22.9565743634 -22.9565743634 Force two-norm initial, final = 0.199336 1.37169e-06 Force max component initial, final = 0.191585 2.84199e-07 Final line search alpha, max atom move = 0.5 1.42099e-07 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59936 | 0.59936 | 0.59936 | 0.0 | 80.73 Neigh | 0.055671 | 0.055671 | 0.055671 | 0.0 | 7.50 Comm | 0.024724 | 0.024724 | 0.024724 | 0.0 | 3.33 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.05 Other | | 0.06223 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 56 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 : 1366045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366045 -22.969663 -22.969663 -66.472108 6.8656977 -3.0796181 -203.2024 -22.969663 0 1366100 -22.971135 -22.971135 -3.1555777 -2.5897816 0.76205129 -7.6390029 -22.971135 0 1366200 -22.971192 -22.971192 0.10306772 0.11587201 0.11868158 0.074649573 -22.971192 0 1366300 -22.971193 -22.971193 -0.045222125 -0.071293836 -0.10897167 0.044599129 -22.971193 0 1366400 -22.971193 -22.971193 0.014524498 0.014765846 0.014610023 0.014197627 -22.971193 0 1366444 -22.971193 -22.971193 0.00031257998 0.00020358293 0.00042051414 0.00031364286 -22.971193 0 Loop time of 0.622054 on 1 procs for 399 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 = -22.969662819 -22.9711927364 -22.9711927364 Force two-norm initial, final = 0.2193 9.63205e-07 Force max component initial, final = 0.210766 4.3596e-07 Final line search alpha, max atom move = 1 4.3596e-07 Iterations, force evaluations = 399 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48806 | 0.48806 | 0.48806 | 0.0 | 78.46 Neigh | 0.050648 | 0.050648 | 0.050648 | 0.0 | 8.14 Comm | 0.023065 | 0.023065 | 0.023065 | 0.0 | 3.71 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.07 Other | | 0.05976 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 1366444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366444 -22.98539 -22.98539 -70.645249 3.5977697 -2.0526738 -213.48084 -22.98539 0 1366500 -22.987063 -22.987063 -1.0871093 -1.4429919 7.820907 -9.639243 -22.987063 0 1366600 -22.987122 -22.987122 0.89850141 0.31556544 0.37017117 2.0097676 -22.987122 0 1366700 -22.987124 -22.987124 0.0020583852 0.0014624489 -0.018399813 0.023112519 -22.987124 0 1366800 -22.987124 -22.987124 0.025942217 -0.058022869 -0.011161624 0.14701114 -22.987124 0 1366900 -22.987124 -22.987124 0.00065507529 0.00015137132 0.00093038868 0.00088346587 -22.987124 0 1367000 -22.987124 -22.987124 3.9663128e-07 1.3811573e-05 -1.3786399e-05 1.1647206e-06 -22.987124 0 1367100 -22.987124 -22.987124 -6.3343482e-07 -7.5943756e-07 -4.4819496e-07 -6.9267195e-07 -22.987124 0 1367200 -22.987124 -22.987124 1.7355798e-07 2.4476929e-07 4.6667238e-07 -1.9076773e-07 -22.987124 0 1367271 -22.987124 -22.987124 -1.186153e-09 1.9717058e-09 -3.7643334e-09 -1.7658313e-09 -22.987124 0 Loop time of 1.22583 on 1 procs for 827 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 = -22.9853901853 -22.9871241772 -22.9871241772 Force two-norm initial, final = 0.230507 5.14399e-12 Force max component initial, final = 0.221309 3.90046e-12 Final line search alpha, max atom move = 1 3.90046e-12 Iterations, force evaluations = 827 1653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0163 | 1.0163 | 1.0163 | 0.0 | 82.91 Neigh | 0.039773 | 0.039773 | 0.039773 | 0.0 | 3.24 Comm | 0.044995 | 0.044995 | 0.044995 | 0.0 | 3.67 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.07 Other | | 0.1238 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 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 : 1367271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367271 -23.00176 -23.00176 -71.926272 -2.2559987 0.43263494 -213.95545 -23.00176 0 1367300 -23.003398 -23.003398 -6.077726 -9.2160257 -3.3614273 -5.655725 -23.003398 0 1367400 -23.003529 -23.003529 -0.11401874 0.3337311 0.265646 -0.94143333 -23.003529 0 1367500 -23.003531 -23.003531 -0.004600791 0.33351094 0.054751143 -0.40206445 -23.003531 0 1367600 -23.003531 -23.003531 -0.0041233971 -0.003605968 0.1078492 -0.11661342 -23.003531 0 1367700 -23.003531 -23.003531 0.0025945767 -0.004891995 0.00014715708 0.012528568 -23.003531 0 1367734 -23.003531 -23.003531 -0.0015512719 -0.00059632223 -0.00032999936 -0.0037274942 -23.003531 0 Loop time of 0.709332 on 1 procs for 463 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 = -23.0017595567 -23.003530901 -23.003530901 Force two-norm initial, final = 0.231143 5.20687e-06 Force max component initial, final = 0.221679 3.86234e-06 Final line search alpha, max atom move = 1 3.86234e-06 Iterations, force evaluations = 463 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57321 | 0.57321 | 0.57321 | 0.0 | 80.81 Neigh | 0.038622 | 0.038622 | 0.038622 | 0.0 | 5.44 Comm | 0.026057 | 0.026057 | 0.026057 | 0.0 | 3.67 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.07 Other | | 0.07085 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 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 : 1367734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367734 -23.017461 -23.017461 -68.032486 -10.484422 4.7357796 -198.34882 -23.017461 0 1367800 -23.018953 -23.018953 5.0168493 12.770615 1.0972988 1.1826342 -23.018953 0 1367900 -23.018996 -23.018996 0.003155338 0.65186646 -0.83336233 0.19096188 -23.018996 0 1368000 -23.018997 -23.018997 0.072882362 0.28326661 0.30072337 -0.36534289 -23.018997 0 1368100 -23.018997 -23.018997 -0.0076288219 0.051215435 -0.041567676 -0.032534225 -23.018997 0 1368200 -23.018997 -23.018997 -0.0015316702 -0.001424276 -0.0016012082 -0.0015695264 -23.018997 0 1368300 -23.018997 -23.018997 -6.096907e-05 -5.7030786e-05 -6.578998e-05 -6.0086443e-05 -23.018997 0 1368394 -23.018997 -23.018997 -8.4745895e-07 -8.8792219e-07 -8.1493944e-07 -8.3951523e-07 -23.018997 0 Loop time of 0.994375 on 1 procs for 660 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 = -23.0174605369 -23.0189967557 -23.0189967557 Force two-norm initial, final = 0.214721 2.23606e-09 Force max component initial, final = 0.205399 9.18935e-10 Final line search alpha, max atom move = 1 9.18935e-10 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82017 | 0.82017 | 0.82017 | 0.0 | 82.48 Neigh | 0.036368 | 0.036368 | 0.036368 | 0.0 | 3.66 Comm | 0.036318 | 0.036318 | 0.036318 | 0.0 | 3.65 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.07 Other | | 0.1007 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 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 : 1368394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368394 -23.030546 -23.030546 -56.483593 -20.264287 10.843471 -160.02996 -23.030546 0 1368400 -23.03122 -23.03122 9.1676901 6.3364335 10.354084 10.812552 -23.03122 0 1368500 -23.031538 -23.031538 0.5751855 0.54990377 -0.14373218 1.3193849 -23.031538 0 1368600 -23.03154 -23.03154 0.037745946 0.092643993 -0.22559028 0.24618412 -23.03154 0 1368700 -23.03154 -23.03154 0.00039414248 -0.0011070918 8.0219534e-05 0.0022092997 -23.03154 0 1368800 -23.03154 -23.03154 -0.0016239061 -0.0032852462 -0.00025216654 -0.0013343056 -23.03154 0 1368900 -23.03154 -23.03154 2.2889369e-06 1.8870693e-05 -5.2504504e-06 -6.7534317e-06 -23.03154 0 1369000 -23.03154 -23.03154 5.1415394e-07 4.593545e-07 3.895184e-07 6.9358891e-07 -23.03154 0 1369100 -23.03154 -23.03154 1.30252e-08 1.3367118e-08 1.3828117e-08 1.1880366e-08 -23.03154 0 1369123 -23.03154 -23.03154 -1.374502e-09 -2.1130866e-10 -1.8739602e-09 -2.0382372e-09 -23.03154 0 Loop time of 1.12152 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 = -23.0305457917 -23.0315401871 -23.0315401871 Force two-norm initial, final = 0.174729 4.59119e-12 Force max component initial, final = 0.165637 2.10983e-12 Final line search alpha, max atom move = 1 2.10983e-12 Iterations, force evaluations = 729 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92424 | 0.92424 | 0.92424 | 0.0 | 82.41 Neigh | 0.041067 | 0.041067 | 0.041067 | 0.0 | 3.66 Comm | 0.040995 | 0.040995 | 0.040995 | 0.0 | 3.66 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.07 Other | | 0.1143 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 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 : 1369123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369123 -23.038747 -23.038747 -34.395408 -27.601296 21.111934 -96.696862 -23.038747 0 1369200 -23.039101 -23.039101 0.031646513 -0.060597004 -0.078976513 0.23451306 -23.039101 0 1369300 -23.039107 -23.039107 -0.011031745 0.032383526 -0.058404367 -0.0070743954 -23.039107 0 1369400 -23.039107 -23.039107 -0.012353227 -0.00056986639 -0.026755514 -0.0097343001 -23.039107 0 1369500 -23.039107 -23.039107 1.9217084e-05 3.3385569e-05 -4.4718482e-05 6.8984166e-05 -23.039107 0 1369507 -23.039107 -23.039107 -1.3089319e-05 2.4955702e-05 -7.1453427e-05 7.2297675e-06 -23.039107 0 Loop time of 0.641698 on 1 procs for 384 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0387470629 -23.0391065735 -23.0391065735 Force two-norm initial, final = 0.110716 1.7286e-07 Force max component initial, final = 0.100047 7.39062e-08 Final line search alpha, max atom move = 0.5 3.69531e-08 Iterations, force evaluations = 384 767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51196 | 0.51196 | 0.51196 | 0.0 | 79.78 Neigh | 0.040257 | 0.040257 | 0.040257 | 0.0 | 6.27 Comm | 0.023819 | 0.023819 | 0.023819 | 0.0 | 3.71 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.06 Other | | 0.06514 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 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 : 1369507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369507 -23.040593 -23.040593 -8.0588491 -35.860599 30.476009 -18.791957 -23.040593 0 1369600 -23.04061 -23.04061 0.085926961 0.049006988 0.17394849 0.034825404 -23.04061 0 1369700 -23.04061 -23.04061 0.0066295159 0.0047481547 0.0087589138 0.0063814791 -23.04061 0 1369800 -23.04061 -23.04061 0.00023244117 0.00037639441 0.00018190929 0.00013901981 -23.04061 0 1369900 -23.04061 -23.04061 -1.0699101e-06 -9.7195379e-07 -8.5756528e-07 -1.3802111e-06 -23.04061 0 1370000 -23.04061 -23.04061 -1.2313803e-09 -6.363909e-09 2.9555483e-09 -2.8578011e-10 -23.04061 0 1370100 -23.04061 -23.04061 5.4359157e-10 1.7557809e-10 -2.9641979e-10 1.7516164e-09 -23.04061 0 1370140 -23.04061 -23.04061 -2.0820039e-10 -8.5559922e-10 6.6169053e-10 -4.3069247e-10 -23.04061 0 Loop time of 0.935167 on 1 procs for 633 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 = -23.040592698 -23.0406100944 -23.0406100944 Force two-norm initial, final = 0.0527604 1.26202e-12 Force max component initial, final = 0.037095 8.8513e-13 Final line search alpha, max atom move = 1 8.8513e-13 Iterations, force evaluations = 633 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8006 | 0.8006 | 0.8006 | 0.0 | 85.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033559 | 0.033559 | 0.033559 | 0.0 | 3.59 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.07 Other | | 0.1002 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 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 : 1370140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370140 -23.036413 -23.036413 18.367191 -39.212949 37.386297 56.928225 -23.036413 0 1370200 -23.036529 -23.036529 2.6500336 1.8695154 1.6153451 4.4652403 -23.036529 0 1370300 -23.036535 -23.036535 -0.85472329 0.25945978 -1.2178545 -1.6057752 -23.036535 0 1370400 -23.036536 -23.036536 0.038367744 -0.023428829 -0.24115596 0.37968802 -23.036536 0 1370500 -23.036536 -23.036536 0.07945853 0.16860591 0.015456143 0.054313536 -23.036536 0 1370600 -23.036536 -23.036536 0.0041032976 0.0011899562 0.0062247099 0.0048952268 -23.036536 0 1370700 -23.036536 -23.036536 6.514722e-06 -2.1610591e-05 2.0572571e-05 2.0582186e-05 -23.036536 0 1370800 -23.036536 -23.036536 5.6741733e-07 7.5790119e-07 1.4289906e-06 -4.8463977e-07 -23.036536 0 1370801 -23.036536 -23.036536 -3.8541588e-06 -2.5645715e-06 -2.248162e-06 -6.7497428e-06 -23.036536 0 Loop time of 0.989665 on 1 procs for 661 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 = -23.0364133008 -23.0365355925 -23.0365355925 Force two-norm initial, final = 0.0833656 7.9461e-09 Force max component initial, final = 0.058885 6.98143e-09 Final line search alpha, max atom move = 1 6.98143e-09 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84022 | 0.84022 | 0.84022 | 0.0 | 84.90 Neigh | 0.0084851 | 0.0084851 | 0.0084851 | 0.0 | 0.86 Comm | 0.03544 | 0.03544 | 0.03544 | 0.0 | 3.58 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.07 Other | | 0.1047 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59850 ave 59850 max 59850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59850 Ave neighs/atom = 515.948 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 : 1370801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370801 -23.028168 -23.028168 39.494506 -36.95025 41.002936 114.43083 -23.028168 0 1370900 -23.028611 -23.028611 1.2245343 0.876592 0.13172011 2.6652908 -23.028611 0 1371000 -23.028611 -23.028611 -0.12289556 -0.093549197 -0.48246675 0.20732928 -23.028611 0 1371100 -23.028611 -23.028611 0.018712886 0.067886505 0.036878749 -0.048626595 -23.028611 0 1371200 -23.028611 -23.028611 -0.02645689 -0.048934918 -0.019465458 -0.010970295 -23.028611 0 1371271 -23.028611 -23.028611 -3.826593e-05 0.0001668791 4.4124987e-05 -0.00032580187 -23.028611 0 Loop time of 0.702523 on 1 procs for 470 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 = -23.0281682547 -23.0286114252 -23.0286114252 Force two-norm initial, final = 0.136409 1.40987e-06 Force max component initial, final = 0.118377 3.37015e-07 Final line search alpha, max atom move = 1 3.37015e-07 Iterations, force evaluations = 470 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58972 | 0.58972 | 0.58972 | 0.0 | 83.94 Neigh | 0.014797 | 0.014797 | 0.014797 | 0.0 | 2.11 Comm | 0.025656 | 0.025656 | 0.025656 | 0.0 | 3.65 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.07 Other | | 0.07178 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 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 : 1371271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371271 -23.036746 -23.036746 -39.413105 -7.4654393 -0.27824868 -110.49563 -23.036746 0 1371300 -23.037173 -23.037173 0.3193959 -3.450423 -5.821735 10.230346 -23.037173 0 1371400 -23.037212 -23.037212 0.23423271 0.28847054 0.26114592 0.15308168 -23.037212 0 1371500 -23.037212 -23.037212 -0.0016809415 -0.018985281 0.0021068082 0.011835649 -23.037212 0 1371600 -23.037212 -23.037212 0.0005129034 -0.0015783371 0.00028875513 0.0028282922 -23.037212 0 1371658 -23.037212 -23.037212 6.9538249e-07 -2.0581514e-07 5.1321689e-07 1.7787457e-06 -23.037212 0 Loop time of 0.603591 on 1 procs for 387 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0367460083 -23.0372123311 -23.0372123311 Force two-norm initial, final = 0.119838 6.13595e-09 Force max component initial, final = 0.114332 1.84061e-09 Final line search alpha, max atom move = 0.5 9.20306e-10 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49202 | 0.49202 | 0.49202 | 0.0 | 81.52 Neigh | 0.027602 | 0.027602 | 0.027602 | 0.0 | 4.57 Comm | 0.022476 | 0.022476 | 0.022476 | 0.0 | 3.72 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.07 Other | | 0.06099 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 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 : 1371658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371658 -23.027752 -23.027752 45.953248 -38.252546 45.343118 130.76917 -23.027752 0 1371700 -23.028278 -23.028278 1.4297803 1.3761834 1.4728136 1.4403439 -23.028278 0 1371800 -23.028308 -23.028308 -0.059580704 -0.078226688 -0.085668807 -0.014846618 -23.028308 0 1371900 -23.028308 -23.028308 0.0030916255 0.0044169993 0.0038125835 0.0010452938 -23.028308 0 1372000 -23.028308 -23.028308 -0.0012913649 0.00043558593 -0.0019504102 -0.0023592705 -23.028308 0 1372024 -23.028308 -23.028308 -1.583082e-07 4.3843366e-06 4.3784241e-06 -9.2376853e-06 -23.028308 0 Loop time of 0.764994 on 1 procs for 366 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0277518673 -23.0283081825 -23.0283081825 Force two-norm initial, final = 0.154112 4.36813e-08 Force max component initial, final = 0.135275 9.55534e-09 Final line search alpha, max atom move = 0.5 4.77767e-09 Iterations, force evaluations = 366 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63408 | 0.63408 | 0.63408 | 0.0 | 82.89 Neigh | 0.030128 | 0.030128 | 0.030128 | 0.0 | 3.94 Comm | 0.022876 | 0.022876 | 0.022876 | 0.0 | 2.99 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.05 Other | | 0.07742 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 29 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 : 1372024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372024 -23.018074 -23.018074 49.134776 -33.733736 40.955662 140.1824 -23.018074 0 1372100 -23.018705 -23.018705 5.8485871 4.7493143 6.7901087 6.0063383 -23.018705 0 1372200 -23.018714 -23.018714 0.024548269 0.12835372 0.081080221 -0.13578913 -23.018714 0 1372300 -23.018714 -23.018714 -0.046439429 -0.074282973 -0.03838406 -0.026651253 -23.018714 0 1372400 -23.018714 -23.018714 -0.0099856979 -0.030371756 -0.062332242 0.062746904 -23.018714 0 1372500 -23.018714 -23.018714 -0.00069587575 0.0029096192 -0.0014522419 -0.0035450045 -23.018714 0 1372600 -23.018714 -23.018714 0.0010476401 6.8512931e-05 -0.0025220705 0.005596478 -23.018714 0 1372700 -23.018714 -23.018714 -0.0011258415 -0.00065606255 0.0018195684 -0.0045410304 -23.018714 0 1372800 -23.018714 -23.018714 -0.0012367783 -0.0010277137 -0.0013003016 -0.0013823196 -23.018714 0 1372895 -23.018714 -23.018714 2.0308896e-05 -0.00013834575 0.00021325769 -1.3985254e-05 -23.018714 0 Loop time of 1.64722 on 1 procs for 871 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 = -23.0180741589 -23.0187142058 -23.0187142058 Force two-norm initial, final = 0.161338 3.16805e-07 Force max component initial, final = 0.145051 2.20709e-07 Final line search alpha, max atom move = 1 2.20709e-07 Iterations, force evaluations = 871 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3404 | 1.3404 | 1.3404 | 0.0 | 81.37 Neigh | 0.066573 | 0.066573 | 0.066573 | 0.0 | 4.04 Comm | 0.056248 | 0.056248 | 0.056248 | 0.0 | 3.41 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.06 Other | | 0.1829 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 27 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372895 -23.009076 -23.009076 47.717025 -27.902076 35.572437 135.48071 -23.009076 0 1372900 -23.009431 -23.009431 -99.282165 -125.40067 -50.37879 -122.06703 -23.009431 0 1373000 -23.009653 -23.009653 -1.1296362 -5.2185637 -1.3375013 3.1671564 -23.009653 0 1373100 -23.009656 -23.009656 -0.0083314851 0.20903473 0.0086221348 -0.24265132 -23.009656 0 1373200 -23.009656 -23.009656 -0.0021217042 -0.00061878741 0.00082133972 -0.0065676648 -23.009656 0 1373300 -23.009656 -23.009656 0.00045127089 -0.00065880648 -0.00064478765 0.0026574068 -23.009656 0 1373400 -23.009656 -23.009656 -3.9671904e-05 -3.4598899e-05 -4.9681521e-05 -3.4735293e-05 -23.009656 0 1373500 -23.009656 -23.009656 4.0270101e-07 4.2879117e-07 1.8487094e-06 -1.0693975e-06 -23.009656 0 1373600 -23.009656 -23.009656 -4.504778e-09 -5.5390061e-09 -1.9433285e-09 -6.0319995e-09 -23.009656 0 1373700 -23.009656 -23.009656 -4.3694198e-09 1.9196883e-08 -1.2503567e-08 -1.9801575e-08 -23.009656 0 1373800 -23.009656 -23.009656 1.8422458e-09 1.3958138e-08 -7.0666384e-09 -1.3647625e-09 -23.009656 0 1373848 -23.009656 -23.009656 1.0244065e-09 2.4054451e-09 4.5727971e-10 2.1049471e-10 -23.009656 0 Loop time of 1.77278 on 1 procs for 953 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 = -23.0090764166 -23.0096559395 -23.0096559395 Force two-norm initial, final = 0.153705 2.57162e-12 Force max component initial, final = 0.140227 2.49068e-12 Final line search alpha, max atom move = 1 2.49068e-12 Iterations, force evaluations = 953 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4674 | 1.4674 | 1.4674 | 0.0 | 82.77 Neigh | 0.034106 | 0.034106 | 0.034106 | 0.0 | 1.92 Comm | 0.055981 | 0.055981 | 0.055981 | 0.0 | 3.16 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 0.06 Other | | 0.214 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59781 ave 59781 max 59781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59781 Ave neighs/atom = 515.353 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 : 1373848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373848 -23.001417 -23.001417 40.426825 -22.939398 28.553275 115.6666 -23.001417 0 1373900 -23.001836 -23.001836 0.84715284 -1.6851251 -14.073404 18.299988 -23.001836 0 1374000 -23.001847 -23.001847 0.038244997 0.07361994 0.0078393926 0.033275659 -23.001847 0 1374100 -23.001847 -23.001847 -0.013207798 0.01673199 -0.050548224 -0.0058071611 -23.001847 0 1374200 -23.001847 -23.001847 -0.00042366518 -0.0021221638 0.0012287333 -0.00037756511 -23.001847 0 1374300 -23.001847 -23.001847 -0.0028952766 -0.0028459066 -0.0029168676 -0.0029230557 -23.001847 0 1374400 -23.001847 -23.001847 -0.00013570828 0.00035771768 0.00031419039 -0.0010790329 -23.001847 0 1374500 -23.001847 -23.001847 0.001094256 0.0013750385 0.001428344 0.00047938539 -23.001847 0 1374565 -23.001847 -23.001847 -0.0010936234 -0.00049402121 -0.0018282092 -0.00095863995 -23.001847 0 Loop time of 1.33986 on 1 procs for 717 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 = -23.0014171081 -23.0018465935 -23.0018465935 Force two-norm initial, final = 0.130695 2.20549e-06 Force max component initial, final = 0.119753 1.89319e-06 Final line search alpha, max atom move = 1 1.89319e-06 Iterations, force evaluations = 717 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0663 | 1.0663 | 1.0663 | 0.0 | 79.59 Neigh | 0.034483 | 0.034483 | 0.034483 | 0.0 | 2.57 Comm | 0.04426 | 0.04426 | 0.04426 | 0.0 | 3.30 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.06 Other | | 0.1938 | | | 14.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59781 ave 59781 max 59781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59781 Ave neighs/atom = 515.353 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 : 1374565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374565 -22.995422 -22.995422 32.720807 -16.023531 21.971204 92.214747 -22.995422 0 1374600 -22.995676 -22.995676 -0.41304462 -0.078653898 -0.84795959 -0.31252038 -22.995676 0 1374700 -22.995692 -22.995692 0.055712752 0.033217937 0.45787472 -0.3239544 -22.995692 0 1374800 -22.995693 -22.995693 -0.0015916789 0.0011633089 -0.01204339 0.0061050447 -22.995693 0 1374892 -22.995693 -22.995693 -6.9646837e-05 -0.000512759 0.0061188428 -0.0058150243 -22.995693 0 Loop time of 0.585875 on 1 procs for 327 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 = -22.995421928 -22.9956925521 -22.9956925521 Force two-norm initial, final = 0.103512 8.8222e-06 Force max component initial, final = 0.0954964 6.33774e-06 Final line search alpha, max atom move = 1 6.33774e-06 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47996 | 0.47996 | 0.47996 | 0.0 | 81.92 Neigh | 0.019014 | 0.019014 | 0.019014 | 0.0 | 3.25 Comm | 0.022316 | 0.022316 | 0.022316 | 0.0 | 3.81 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.07 Other | | 0.0641 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 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 : 1374892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374892 -22.991262 -22.991262 22.316408 -11.731441 14.910791 63.769873 -22.991262 0 1374900 -22.99135 -22.99135 -6.4622516 -3.0528363 -13.561147 -2.772771 -22.99135 0 1375000 -22.991394 -22.991394 -0.58332719 -0.96633874 -0.44236352 -0.3412793 -22.991394 0 1375100 -22.991394 -22.991394 -0.028356503 -0.024103233 -0.038599774 -0.022366501 -22.991394 0 1375200 -22.991394 -22.991394 -0.00019944154 0.00027791895 -0.0032475186 0.0023712751 -22.991394 0 1375300 -22.991394 -22.991394 -0.00026000615 -0.0001646741 -0.00019025596 -0.0004250884 -22.991394 0 1375400 -22.991394 -22.991394 1.0816234e-07 1.1905856e-07 1.0738577e-07 9.8042677e-08 -22.991394 0 1375418 -22.991394 -22.991394 -1.4372361e-07 1.8697673e-07 1.2837013e-07 -7.4651769e-07 -22.991394 0 Loop time of 1.01186 on 1 procs for 526 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 = -22.9912619602 -22.9913939871 -22.9913939871 Force two-norm initial, final = 0.0716528 8.10374e-10 Force max component initial, final = 0.066053 7.73235e-10 Final line search alpha, max atom move = 1 7.73235e-10 Iterations, force evaluations = 526 1051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85766 | 0.85766 | 0.85766 | 0.0 | 84.76 Neigh | 0.018651 | 0.018651 | 0.018651 | 0.0 | 1.84 Comm | 0.034001 | 0.034001 | 0.034001 | 0.0 | 3.36 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.07 Other | | 0.1007 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 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 : 1375418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375418 -22.989005 -22.989005 11.879667 -6.6611235 7.6336452 34.66648 -22.989005 0 1375500 -22.989043 -22.989043 0.29396308 -0.12884393 0.32932542 0.68140776 -22.989043 0 1375600 -22.989044 -22.989044 0.31634345 0.69489895 0.48617266 -0.23204124 -22.989044 0 1375700 -22.989044 -22.989044 0.1840685 0.26490508 0.36951015 -0.082209741 -22.989044 0 1375800 -22.989044 -22.989044 -0.057762063 -0.12665785 0.071072664 -0.117701 -22.989044 0 1375900 -22.989044 -22.989044 -0.016857987 -0.023823764 -0.0073257911 -0.019424407 -22.989044 0 1375957 -22.989044 -22.989044 9.1251803e-05 0.00014845884 8.2600074e-05 4.2696493e-05 -22.989044 0 Loop time of 0.91628 on 1 procs for 539 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 = -22.9890045522 -22.9890442652 -22.9890442652 Force two-norm initial, final = 0.0389067 2.52018e-07 Force max component initial, final = 0.0359128 1.53811e-07 Final line search alpha, max atom move = 1 1.53811e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77303 | 0.77303 | 0.77303 | 0.0 | 84.37 Neigh | 0.0077615 | 0.0077615 | 0.0077615 | 0.0 | 0.85 Comm | 0.033231 | 0.033231 | 0.033231 | 0.0 | 3.63 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.07 Other | | 0.1015 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 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 : 1375957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375957 -22.988666 -22.988666 1.9889263 -1.0329483 1.2865992 5.7131281 -22.988666 0 1376000 -22.988667 -22.988667 -0.054919547 -0.064070869 -0.049803869 -0.050883902 -22.988667 0 1376100 -22.988667 -22.988667 0.00030366757 0.0026355868 -0.0010413273 -0.00068325683 -22.988667 0 1376200 -22.988667 -22.988667 3.2937501e-05 1.1674835e-05 -6.729788e-06 9.3867455e-05 -22.988667 0 1376247 -22.988667 -22.988667 -2.0539923e-05 -5.1250291e-06 -4.7036845e-05 -9.4578957e-06 -22.988667 0 Loop time of 0.453486 on 1 procs for 290 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 = -22.9886657232 -22.9886668413 -22.9886668413 Force two-norm initial, final = 0.00641383 5.35876e-08 Force max component initial, final = 0.005919 4.87324e-08 Final line search alpha, max atom move = 1 4.87324e-08 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38884 | 0.38884 | 0.38884 | 0.0 | 85.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016317 | 0.016317 | 0.016317 | 0.0 | 3.60 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.04 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.07 Other | | 0.0478 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376247 -22.990248 -22.990248 -8.2309464 3.9187858 -5.1871504 -23.424475 -22.990248 0 1376300 -22.990265 -22.990265 0.69736972 0.18850191 0.76983965 1.1337676 -22.990265 0 1376400 -22.990266 -22.990266 -0.17370849 0.18793655 0.18780698 -0.89686901 -22.990266 0 1376500 -22.990266 -22.990266 0.088453605 -0.057358621 -0.034853951 0.35757339 -22.990266 0 1376600 -22.990266 -22.990266 0.017943043 -0.099015644 0.38600485 -0.23316008 -22.990266 0 1376700 -22.990266 -22.990266 0.00071337228 0.0012257934 0.0010362318 -0.0001219084 -22.990266 0 1376779 -22.990266 -22.990266 8.3103998e-06 1.7720989e-05 1.0031087e-05 -2.8208766e-06 -22.990266 0 Loop time of 0.878932 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 = linesearch alpha is zero Energy initial, next-to-last, final = -22.9902483796 -22.9902661237 -22.9902661237 Force two-norm initial, final = 0.0261209 3.18608e-08 Force max component initial, final = 0.0242689 1.83586e-08 Final line search alpha, max atom move = 0.5 9.1793e-09 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74352 | 0.74352 | 0.74352 | 0.0 | 84.59 Neigh | 0.0084009 | 0.0084009 | 0.0084009 | 0.0 | 0.96 Comm | 0.031363 | 0.031363 | 0.031363 | 0.0 | 3.57 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.07 Other | | 0.09494 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 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 : 1376779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376779 -22.993751 -22.993751 -16.285689 10.052168 -9.9899773 -48.919256 -22.993751 0 1376800 -22.993826 -22.993826 0.95894146 2.8293437 6.8598075 -6.8123268 -22.993826 0 1376900 -22.993835 -22.993835 0.094368957 -0.54698009 0.01996323 0.81012373 -22.993835 0 1377000 -22.993835 -22.993835 0.033830055 -0.055518808 0.20687422 -0.049865243 -22.993835 0 1377100 -22.993835 -22.993835 0.0058363444 -0.0070308444 0.016160685 0.008379193 -22.993835 0 1377200 -22.993835 -22.993835 -5.7874552e-05 -6.7842942e-05 -8.827259e-05 -1.7508123e-05 -22.993835 0 1377300 -22.993835 -22.993835 1.4879072e-05 8.4927128e-06 3.5242039e-05 9.024648e-07 -22.993835 0 1377400 -22.993835 -22.993835 -5.972896e-07 -2.373896e-06 -8.8479675e-07 1.466824e-06 -22.993835 0 1377488 -22.993835 -22.993835 7.6296331e-08 -9.86501e-08 2.5256991e-07 7.4969179e-08 -22.993835 0 Loop time of 1.17166 on 1 procs for 709 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 = -22.9937506439 -22.9938352349 -22.9938352349 Force two-norm initial, final = 0.0549111 2.92292e-10 Force max component initial, final = 0.0506799 2.61633e-10 Final line search alpha, max atom move = 1 2.61633e-10 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99448 | 0.99448 | 0.99448 | 0.0 | 84.88 Neigh | 0.010478 | 0.010478 | 0.010478 | 0.0 | 0.89 Comm | 0.041129 | 0.041129 | 0.041129 | 0.0 | 3.51 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.07 Other | | 0.1246 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 1377488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377488 -22.999115 -22.999115 -26.400784 13.779525 -17.481194 -75.500682 -22.999115 0 1377500 -22.999277 -22.999277 3.8795665 2.9908453 7.6410364 1.006818 -22.999277 0 1377600 -22.999314 -22.999314 -0.36468124 0.33926961 0.56434183 -1.9976552 -22.999314 0 1377700 -22.999315 -22.999315 -0.15773633 -0.17946043 -0.2323964 -0.061352162 -22.999315 0 1377800 -22.999315 -22.999315 0.0018685765 -0.0005956571 0.0040562811 0.0021451053 -22.999315 0 1377900 -22.999315 -22.999315 -0.00023779327 -0.00043765582 -0.00055739128 0.0002816673 -22.999315 0 1378000 -22.999315 -22.999315 -6.4206389e-07 -1.776716e-07 -8.5306103e-08 -1.663214e-06 -22.999315 0 1378100 -22.999315 -22.999315 -7.991261e-08 -1.0113288e-07 -1.2340611e-07 -1.519883e-08 -22.999315 0 1378200 -22.999315 -22.999315 4.7024217e-10 -5.1115845e-10 -8.7168464e-11 2.0090534e-09 -22.999315 0 1378220 -22.999315 -22.999315 1.9760658e-09 3.1706376e-09 2.0056783e-09 7.5188154e-10 -22.999315 0 Loop time of 1.54886 on 1 procs for 732 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 = -22.9991147207 -22.9993145288 -22.9993145288 Force two-norm initial, final = 0.0847418 4.084e-12 Force max component initial, final = 0.078209 3.28365e-12 Final line search alpha, max atom move = 1 3.28365e-12 Iterations, force evaluations = 732 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3171 | 1.3171 | 1.3171 | 0.0 | 85.04 Neigh | 0.021455 | 0.021455 | 0.021455 | 0.0 | 1.39 Comm | 0.044092 | 0.044092 | 0.044092 | 0.0 | 2.85 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.06 Other | | 0.1651 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 1378220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378220 -23.006193 -23.006193 -34.017097 18.613512 -23.173895 -97.490907 -23.006193 0 1378300 -23.006533 -23.006533 -0.73986532 -1.1424724 -1.742664 0.6655404 -23.006533 0 1378400 -23.006534 -23.006534 0.47760268 0.10794511 0.87782369 0.44703926 -23.006534 0 1378500 -23.006535 -23.006535 -0.43746809 0.03101472 -0.56054815 -0.78287085 -23.006535 0 1378600 -23.006535 -23.006535 0.097345202 0.065343855 0.1449644 0.081727356 -23.006535 0 1378700 -23.006535 -23.006535 0.0020818518 0.0016052296 0.002709872 0.0019304539 -23.006535 0 1378791 -23.006535 -23.006535 -0.00013443568 -0.00019433848 -6.5082838e-05 -0.00014388572 -23.006535 0 Loop time of 1.06164 on 1 procs for 571 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 = -23.0061928626 -23.0065348182 -23.0065348182 Force two-norm initial, final = 0.109759 2.61501e-07 Force max component initial, final = 0.10097 2.01214e-07 Final line search alpha, max atom move = 1 2.01214e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88088 | 0.88088 | 0.88088 | 0.0 | 82.97 Neigh | 0.025335 | 0.025335 | 0.025335 | 0.0 | 2.39 Comm | 0.03494 | 0.03494 | 0.03494 | 0.0 | 3.29 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.06 Other | | 0.1197 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 1378791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378791 -23.014712 -23.014712 -40.859957 22.431093 -29.37918 -115.63178 -23.014712 0 1378800 -23.015053 -23.015053 -41.187629 -19.555898 -39.118369 -64.888622 -23.015053 0 1378900 -23.015197 -23.015197 -2.8511678 -2.2533964 0.072682821 -6.37279 -23.015197 0 1379000 -23.0152 -23.0152 0.036041654 0.032880766 0.029639213 0.045604983 -23.0152 0 1379100 -23.0152 -23.0152 -0.026083296 -0.030952905 -0.021274563 -0.026022418 -23.0152 0 1379200 -23.0152 -23.0152 0.00021193109 -0.0016005279 0.0020034709 0.00023285027 -23.0152 0 1379300 -23.0152 -23.0152 0.00016885858 0.000286108 4.1827595e-05 0.00017864014 -23.0152 0 1379400 -23.0152 -23.0152 0.00015109148 0.00022822205 7.6075203e-05 0.00014897719 -23.0152 0 1379497 -23.0152 -23.0152 -4.1466133e-09 -1.3811991e-07 3.3766957e-07 -2.119895e-07 -23.0152 0 Loop time of 1.99262 on 1 procs for 706 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0147122917 -23.0151996637 -23.0151996637 Force two-norm initial, final = 0.130672 1.24942e-08 Force max component initial, final = 0.11973 2.13413e-09 Final line search alpha, max atom move = 0.5 1.06707e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6906 | 1.6906 | 1.6906 | 0.0 | 84.84 Neigh | 0.045967 | 0.045967 | 0.045967 | 0.0 | 2.31 Comm | 0.050146 | 0.050146 | 0.050146 | 0.0 | 2.52 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.04 Other | | 0.2049 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 1379497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379497 -23.024159 -23.024159 -44.243292 27.835138 -34.425106 -126.13991 -23.024159 0 1379500 -23.024237 -23.024237 17.207532 -90.104505 48.363265 93.363837 -23.024237 0 1379600 -23.024741 -23.024741 0.52453076 0.77301697 0.5394787 0.2610966 -23.024741 0 1379700 -23.024744 -23.024744 -0.084390563 -0.11426871 -0.093347052 -0.045555925 -23.024744 0 1379800 -23.024744 -23.024744 0.0011553839 0.000744618 0.0012306502 0.0014908834 -23.024744 0 1379852 -23.024744 -23.024744 -3.1959806e-07 3.811619e-06 -2.7398539e-07 -4.4964278e-06 -23.024744 0 Loop time of 0.873253 on 1 procs for 355 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.024159229 -23.0247437531 -23.0247437531 Force two-norm initial, final = 0.143765 1.24679e-07 Force max component initial, final = 0.130574 2.94999e-08 Final line search alpha, max atom move = 0.5 1.47499e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73404 | 0.73404 | 0.73404 | 0.0 | 84.06 Neigh | 0.046261 | 0.046261 | 0.046261 | 0.0 | 5.30 Comm | 0.024587 | 0.024587 | 0.024587 | 0.0 | 2.82 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.05 Other | | 0.06781 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 1379852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379852 -23.033582 -23.033582 -42.443012 32.967146 -38.885475 -121.41071 -23.033582 0 1379900 -23.034117 -23.034117 3.1536489 3.7706819 0.15591055 5.5343544 -23.034117 0 1380000 -23.034145 -23.034145 0.43338524 0.84782301 0.5106765 -0.058343796 -23.034145 0 1380100 -23.034146 -23.034146 0.2049253 0.017290224 0.33724808 0.26023759 -23.034146 0 1380200 -23.034146 -23.034146 0.19683902 0.1503151 0.06539649 0.37480547 -23.034146 0 1380300 -23.034146 -23.034146 -0.013944936 -0.049817958 0.023885216 -0.015902068 -23.034146 0 1380400 -23.034146 -23.034146 -0.0028262216 -0.0039633674 -0.0014637256 -0.0030515718 -23.034146 0 1380500 -23.034146 -23.034146 -6.5991344e-06 3.9601817e-05 -3.1250962e-05 -2.8148258e-05 -23.034146 0 1380600 -23.034146 -23.034146 4.6684173e-07 1.0471926e-06 1.1550052e-06 -8.0167262e-07 -23.034146 0 1380700 -23.034146 -23.034146 -2.092661e-08 -2.6276622e-08 -3.5006676e-08 -1.4965322e-09 -23.034146 0 1380796 -23.034146 -23.034146 7.4536821e-11 -2.1056068e-09 -2.1298704e-09 4.4590877e-09 -23.034146 0 Loop time of 1.62962 on 1 procs for 944 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 = -23.0335819698 -23.034145968 -23.034145968 Force two-norm initial, final = 0.141559 5.60889e-12 Force max component initial, final = 0.125642 4.61479e-12 Final line search alpha, max atom move = 1 4.61479e-12 Iterations, force evaluations = 944 1887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3926 | 1.3926 | 1.3926 | 0.0 | 85.46 Neigh | 0.03569 | 0.03569 | 0.03569 | 0.0 | 2.19 Comm | 0.048719 | 0.048719 | 0.048719 | 0.0 | 2.99 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.06 Other | | 0.1514 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380796 -23.041474 -23.041474 -33.964783 37.518587 -41.294644 -98.118291 -23.041474 0 1380800 -23.041665 -23.041665 -1.7769928 69.103125 34.255903 -108.69001 -23.041665 0 1380900 -23.041857 -23.041857 -1.0872675 -3.7317819 -1.2404557 1.7104351 -23.041857 0 1381000 -23.041858 -23.041858 0.024176215 -0.041035701 -0.037180276 0.15074462 -23.041858 0 1381100 -23.041858 -23.041858 0.00087265925 0.0011129993 -0.0012871326 0.0027921111 -23.041858 0 1381151 -23.041858 -23.041858 -7.9537071e-07 5.7571868e-05 8.5712077e-05 -0.00014567006 -23.041858 0 Loop time of 0.689204 on 1 procs for 355 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0414743557 -23.0418577921 -23.0418577921 Force two-norm initial, final = 0.121015 4.01726e-07 Force max component initial, final = 0.101509 1.50714e-07 Final line search alpha, max atom move = 0.5 7.5357e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.584 | 0.584 | 0.584 | 0.0 | 84.74 Neigh | 0.014027 | 0.014027 | 0.014027 | 0.0 | 2.04 Comm | 0.019607 | 0.019607 | 0.019607 | 0.0 | 2.84 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.06 Other | | 0.07106 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 1381151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381151 -23.045769 -23.045769 -17.337747 40.940855 -41.050754 -51.903342 -23.045769 0 1381200 -23.045881 -23.045881 0.37853851 -0.18489876 0.77829096 0.54222334 -23.045881 0 1381300 -23.045883 -23.045883 -0.10024456 0.24715401 -0.21808453 -0.32980314 -23.045883 0 1381400 -23.045883 -23.045883 -0.036371995 -0.041978191 -0.02092526 -0.046212535 -23.045883 0 1381500 -23.045883 -23.045883 -0.0062705922 -0.0082955107 -0.0035784326 -0.0069378334 -23.045883 0 1381600 -23.045883 -23.045883 0.00050693741 0.00022816186 0.00066426281 0.00062838756 -23.045883 0 1381700 -23.045883 -23.045883 8.3732821e-07 1.4480736e-05 -4.1721691e-06 -7.7965818e-06 -23.045883 0 1381800 -23.045883 -23.045883 -2.4629169e-07 -8.0188117e-08 -3.5248572e-07 -3.0620122e-07 -23.045883 0 1381900 -23.045883 -23.045883 1.7748573e-09 3.311681e-09 -2.1079272e-09 4.1208181e-09 -23.045883 0 Loop time of 1.4783 on 1 procs for 749 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 = -23.0457688899 -23.0458833689 -23.0458833689 Force two-norm initial, final = 0.0822983 6.2882e-12 Force max component initial, final = 0.0536853 4.26247e-12 Final line search alpha, max atom move = 1 4.26247e-12 Iterations, force evaluations = 749 1497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2493 | 1.2493 | 1.2493 | 0.0 | 84.51 Neigh | 0.0075531 | 0.0075531 | 0.0075531 | 0.0 | 0.51 Comm | 0.041006 | 0.041006 | 0.041006 | 0.0 | 2.77 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.05 Other | | 0.1795 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 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 : 1381900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381900 -23.044387 -23.044387 7.6487869 41.67 -36.962303 18.238664 -23.044387 0 1382000 -23.044406 -23.044406 0.026226585 0.028597062 0.03947262 0.010610073 -23.044406 0 1382100 -23.044406 -23.044406 0.0039097332 0.0024376315 -0.0047952655 0.014086834 -23.044406 0 1382200 -23.044406 -23.044406 -0.0058180112 -0.0082303398 -0.0053221024 -0.0039015914 -23.044406 0 1382300 -23.044406 -23.044406 -0.00027528023 -0.0011940361 -0.00080901518 0.0011772106 -23.044406 0 1382400 -23.044406 -23.044406 4.2238662e-06 1.4875982e-05 6.4522487e-06 -8.6566327e-06 -23.044406 0 1382500 -23.044406 -23.044406 -7.5016435e-07 -7.444744e-07 -7.0823777e-07 -7.9778088e-07 -23.044406 0 1382600 -23.044406 -23.044406 2.0564863e-09 1.0115441e-09 8.133606e-10 4.3445543e-09 -23.044406 0 1382604 -23.044406 -23.044406 -2.1271978e-09 -1.6421109e-08 1.7792974e-08 -7.7534588e-09 -23.044406 0 Loop time of 1.29311 on 1 procs for 704 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 = -23.0443872426 -23.0444055661 -23.0444055661 Force two-norm initial, final = 0.0608994 2.67795e-11 Force max component initial, final = 0.043096 1.84057e-11 Final line search alpha, max atom move = 1 1.84057e-11 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1209 | 1.1209 | 1.1209 | 0.0 | 86.68 Neigh | 0.0049832 | 0.0049832 | 0.0049832 | 0.0 | 0.39 Comm | 0.038707 | 0.038707 | 0.038707 | 0.0 | 2.99 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.06 Other | | 0.1276 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 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 : 1382604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382604 -23.036375 -23.036375 38.452391 38.634856 -29.010503 105.73282 -23.036375 0 1382700 -23.036755 -23.036755 2.6426033 4.0462963 2.7596604 1.121853 -23.036755 0 1382800 -23.036759 -23.036759 0.20844583 -0.09711656 0.53555462 0.18689944 -23.036759 0 1382900 -23.036759 -23.036759 0.049348013 0.24367001 0.038639093 -0.13426506 -23.036759 0 1383000 -23.036759 -23.036759 0.0025903202 0.0027810085 0.0021297556 0.0028601964 -23.036759 0 1383100 -23.036759 -23.036759 0.00029641676 0.00020034894 0.0010749506 -0.00038604923 -23.036759 0 1383200 -23.036759 -23.036759 6.8630185e-05 5.1706017e-05 6.8131749e-07 0.00015350322 -23.036759 0 1383300 -23.036759 -23.036759 1.9984551e-05 2.4832595e-05 2.0327946e-05 1.479311e-05 -23.036759 0 1383310 -23.036759 -23.036759 -2.7355468e-08 8.1088953e-07 -5.6842497e-07 -3.2453096e-07 -23.036759 0 Loop time of 1.34723 on 1 procs for 706 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0363750129 -23.036758681 -23.036758681 Force two-norm initial, final = 0.12494 3.56661e-09 Force max component initial, final = 0.109356 8.38804e-10 Final line search alpha, max atom move = 0.5 4.19402e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0954 | 1.0954 | 1.0954 | 0.0 | 81.30 Neigh | 0.035793 | 0.035793 | 0.035793 | 0.0 | 2.66 Comm | 0.038285 | 0.038285 | 0.038285 | 0.0 | 2.84 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.06 Other | | 0.1769 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 23 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383310 -23.022769 -23.022769 66.84482 31.414391 -19.214902 188.33497 -23.022769 0 1383400 -23.0239 -23.0239 -2.2217991 -4.0998273 -3.7463906 1.1808207 -23.0239 0 1383500 -23.023911 -23.023911 0.072599083 0.0017688077 0.20003992 0.015988515 -23.023911 0 1383600 -23.023911 -23.023911 -0.0058280064 -0.0023836568 -0.0060877274 -0.009012635 -23.023911 0 1383700 -23.023911 -23.023911 -0.0020445965 0.0040937649 0.00072233637 -0.010949891 -23.023911 0 1383800 -23.023911 -23.023911 0.0004080484 0.00040390525 0.001405875 -0.00058563501 -23.023911 0 1383900 -23.023911 -23.023911 4.8598514e-07 6.7587851e-06 5.2671384e-06 -1.0567968e-05 -23.023911 0 1384000 -23.023911 -23.023911 1.1364938e-05 1.3919591e-05 1.900487e-05 1.1703512e-06 -23.023911 0 1384023 -23.023911 -23.023911 -8.3784371e-09 -1.5523654e-08 2.3682324e-08 -3.3293981e-08 -23.023911 0 Loop time of 1.32098 on 1 procs for 713 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0227694118 -23.0239111019 -23.0239111019 Force two-norm initial, final = 0.207422 2.9631e-09 Force max component initial, final = 0.194831 5.59718e-10 Final line search alpha, max atom move = 0.5 2.79859e-10 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0726 | 1.0726 | 1.0726 | 0.0 | 81.20 Neigh | 0.044196 | 0.044196 | 0.044196 | 0.0 | 3.35 Comm | 0.055082 | 0.055082 | 0.055082 | 0.0 | 4.17 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.06 Other | | 0.1482 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 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 : 1384023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384023 -23.006036 -23.006036 86.276559 20.689727 -10.430603 248.57055 -23.006036 0 1384100 -23.007848 -23.007848 3.4826696 10.450161 -13.716367 13.714215 -23.007848 0 1384200 -23.007898 -23.007898 -0.069681299 0.7930743 -0.79857594 -0.20354225 -23.007898 0 1384300 -23.007899 -23.007899 -0.001231333 -0.0043646231 -0.0051118517 0.0057824757 -23.007899 0 1384400 -23.007899 -23.007899 4.2702625e-05 -0.00019541335 -0.00040954365 0.00073306488 -23.007899 0 1384500 -23.007899 -23.007899 -7.914212e-05 0.00027577854 -0.00044432058 -6.888432e-05 -23.007899 0 1384600 -23.007899 -23.007899 3.2011373e-05 5.7277753e-05 2.7256736e-05 1.1499629e-05 -23.007899 0 1384700 -23.007899 -23.007899 -3.3248885e-06 -1.2228303e-05 1.8380282e-06 4.1560923e-07 -23.007899 0 1384800 -23.007899 -23.007899 5.5082624e-07 3.1515816e-07 4.9768851e-07 8.3963206e-07 -23.007899 0 1384900 -23.007899 -23.007899 3.0993537e-07 1.0153598e-07 3.2872013e-07 4.9955e-07 -23.007899 0 1385000 -23.007899 -23.007899 2.0852387e-08 9.0922746e-08 -1.6430726e-07 1.3594168e-07 -23.007899 0 1385046 -23.007899 -23.007899 1.5911391e-08 -1.6595301e-07 9.3507218e-08 1.2017996e-07 -23.007899 0 Loop time of 2.08899 on 1 procs for 1023 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 = -23.006036138 -23.0078988908 -23.0078988908 Force two-norm initial, final = 0.269853 2.36362e-10 Force max component initial, final = 0.257243 1.71845e-10 Final line search alpha, max atom move = 1 1.71845e-10 Iterations, force evaluations = 1023 2043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7786 | 1.7786 | 1.7786 | 0.0 | 85.14 Neigh | 0.061055 | 0.061055 | 0.061055 | 0.0 | 2.92 Comm | 0.070503 | 0.070503 | 0.070503 | 0.0 | 3.37 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 0.05 Other | | 0.1775 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 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 : 1385046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385046 -22.988549 -22.988549 91.972006 7.4059492 -5.0619559 273.57202 -22.988549 0 1385100 -22.990693 -22.990693 10.954325 -2.7026967 21.462422 14.103248 -22.990693 0 1385200 -22.990759 -22.990759 -0.59938959 -0.78886158 -0.87558471 -0.13372246 -22.990759 0 1385300 -22.990759 -22.990759 -0.28346309 -0.11219814 -0.42721059 -0.31098054 -22.990759 0 1385400 -22.990759 -22.990759 -0.0022504081 -0.0023570208 -0.0019953085 -0.0023988949 -22.990759 0 1385500 -22.990759 -22.990759 -3.723218e-06 0.00012377364 1.498683e-05 -0.00014993013 -22.990759 0 1385531 -22.990759 -22.990759 -5.0127366e-07 4.0767262e-06 -5.8570592e-06 2.7651206e-07 -22.990759 0 Loop time of 0.992518 on 1 procs for 485 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 = -22.9885485809 -22.9907593878 -22.9907593878 Force two-norm initial, final = 0.295998 1.00691e-08 Force max component initial, final = 0.283257 6.06757e-09 Final line search alpha, max atom move = 0.5 3.03379e-09 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78048 | 0.78048 | 0.78048 | 0.0 | 78.64 Neigh | 0.091759 | 0.091759 | 0.091759 | 0.0 | 9.25 Comm | 0.028086 | 0.028086 | 0.028086 | 0.0 | 2.83 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.05 Other | | 0.09158 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 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 : 1385531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385531 -22.971852 -22.971852 91.127783 -1.5979198 -0.69506379 275.67633 -22.971852 0 1385600 -22.973989 -22.973989 3.1859348 -13.344302 19.865738 3.0363679 -22.973989 0 1385700 -22.974038 -22.974038 -1.3603345 0.076545391 -2.5351141 -1.6224349 -22.974038 0 1385800 -22.974039 -22.974039 -0.11063926 0.22677225 0.045604532 -0.60429457 -22.974039 0 1385900 -22.974039 -22.974039 0.0090017005 0.01315468 0.018535512 -0.0046850909 -22.974039 0 1386000 -22.974039 -22.974039 1.573056e-05 -3.4684857e-06 0.00017152559 -0.00012086543 -22.974039 0 1386100 -22.974039 -22.974039 -5.8354818e-06 0.00016908783 4.4518882e-05 -0.00023111315 -22.974039 0 1386145 -22.974039 -22.974039 -0.00014461194 -0.00011860916 -0.0001995928 -0.00011563384 -22.974039 0 Loop time of 0.951895 on 1 procs for 614 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 = -22.971851818 -22.9740390096 -22.9740390096 Force two-norm initial, final = 0.297911 2.92094e-07 Force max component initial, final = 0.285595 2.06879e-07 Final line search alpha, max atom move = 1 2.06879e-07 Iterations, force evaluations = 614 1227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7842 | 0.7842 | 0.7842 | 0.0 | 82.38 Neigh | 0.039289 | 0.039289 | 0.039289 | 0.0 | 4.13 Comm | 0.034471 | 0.034471 | 0.034471 | 0.0 | 3.62 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.07 Other | | 0.09316 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 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 : 1386145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386145 -22.956667 -22.956667 85.935327 -6.188775 2.1739699 261.82079 -22.956667 0 1386200 -22.958566 -22.958566 -11.293835 -10.055097 -17.370662 -6.4557447 -22.958566 0 1386300 -22.95861 -22.95861 0.52831464 0.19543039 0.78372077 0.60579275 -22.95861 0 1386400 -22.958612 -22.958612 -0.51432868 -0.79383717 0.0074153658 -0.75656425 -22.958612 0 1386500 -22.958613 -22.958613 0.18572137 0.22009525 0.1868114 0.15025747 -22.958613 0 1386600 -22.958613 -22.958613 0.00052788521 -0.017941707 0.027089465 -0.0075641019 -22.958613 0 1386700 -22.958613 -22.958613 -7.8640753e-05 -1.1705167e-05 2.02177e-05 -0.00024443479 -22.958613 0 1386749 -22.958613 -22.958613 -1.506252e-06 5.7781721e-07 -8.1304147e-07 -4.2835319e-06 -22.958613 0 Loop time of 0.937094 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 = linesearch alpha is zero Energy initial, next-to-last, final = -22.9566673566 -22.9586127138 -22.9586127138 Force two-norm initial, final = 0.282735 2.55753e-08 Force max component initial, final = 0.271394 6.40796e-09 Final line search alpha, max atom move = 0.5 3.20398e-09 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77502 | 0.77502 | 0.77502 | 0.0 | 82.70 Neigh | 0.032384 | 0.032384 | 0.032384 | 0.0 | 3.46 Comm | 0.034153 | 0.034153 | 0.034153 | 0.0 | 3.64 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.07 Other | | 0.09474 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59606 ave 59606 max 59606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59606 Ave neighs/atom = 513.845 Neighbor list builds = 31 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386749 -22.943352 -22.943352 77.199763 -9.7219171 3.1420249 238.17918 -22.943352 0 1386800 -22.944891 -22.944891 -2.3113151 -2.7203132 -2.8869228 -1.3267092 -22.944891 0 1386900 -22.944938 -22.944938 -0.01661696 -0.4118574 0.91436668 -0.55236016 -22.944938 0 1387000 -22.944938 -22.944938 -0.15758328 -0.25524617 -0.038819303 -0.17868436 -22.944938 0 1387100 -22.944938 -22.944938 -4.0054234e-05 -8.2370442e-05 -2.0379448e-06 -3.5754315e-05 -22.944938 0 1387104 -22.944938 -22.944938 -1.7054542e-07 1.3323053e-05 2.2296657e-05 -3.6131346e-05 -22.944938 0 Loop time of 0.542159 on 1 procs for 355 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.943351953 -22.9449383573 -22.9449383573 Force two-norm initial, final = 0.257062 1.20408e-07 Force max component initial, final = 0.247025 3.74726e-08 Final line search alpha, max atom move = 0.5 1.87363e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43896 | 0.43896 | 0.43896 | 0.0 | 80.96 Neigh | 0.030499 | 0.030499 | 0.030499 | 0.0 | 5.63 Comm | 0.020042 | 0.020042 | 0.020042 | 0.0 | 3.70 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.06 Other | | 0.05222 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59582 ave 59582 max 59582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59582 Ave neighs/atom = 513.638 Neighbor list builds = 31 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387104 -22.931992 -22.931992 65.590172 -11.900577 2.8963434 205.77475 -22.931992 0 1387200 -22.93319 -22.93319 -0.86695481 0.023303156 -2.1166313 -0.50753633 -22.93319 0 1387300 -22.933194 -22.933194 -0.15346924 -0.28534474 0.43925034 -0.61431333 -22.933194 0 1387400 -22.933195 -22.933195 0.208468 -0.21672629 0.51459567 0.32753463 -22.933195 0 1387500 -22.933195 -22.933195 -0.00038137906 0.00049694921 -0.0070908813 0.0054497948 -22.933195 0 1387600 -22.933195 -22.933195 -0.00044092714 -0.00065655914 -0.00022945602 -0.00043676625 -22.933195 0 1387641 -22.933195 -22.933195 5.1118693e-05 -3.8430859e-05 0.0001886924 3.094542e-06 -22.933195 0 Loop time of 1.23424 on 1 procs for 537 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 = -22.9319919562 -22.9331946009 -22.9331946009 Force two-norm initial, final = 0.222281 2.07699e-07 Force max component initial, final = 0.213529 1.95883e-07 Final line search alpha, max atom move = 1 1.95883e-07 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0681 | 1.0681 | 1.0681 | 0.0 | 86.54 Neigh | 0.027148 | 0.027148 | 0.027148 | 0.0 | 2.20 Comm | 0.052877 | 0.052877 | 0.052877 | 0.0 | 4.28 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.05 Other | | 0.08541 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 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 : 1387641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387641 -22.922522 -22.922522 54.527914 -12.61029 2.8966851 173.29735 -22.922522 0 1387700 -22.923358 -22.923358 -0.81601236 -1.4091983 -0.62737452 -0.41146423 -22.923358 0 1387800 -22.923382 -22.923382 -0.45276282 -0.79339708 0.21350914 -0.77840051 -22.923382 0 1387900 -22.923382 -22.923382 -0.0015878296 0.00087546573 -0.0077003596 0.0020614052 -22.923382 0 1388000 -22.923382 -22.923382 -0.00039827382 -0.0003934375 -0.00028448776 -0.00051689621 -22.923382 0 1388100 -22.923382 -22.923382 1.0872036e-06 -1.4457394e-05 -7.9297712e-06 2.5648776e-05 -22.923382 0 1388200 -22.923382 -22.923382 -5.1326738e-06 -5.1676224e-06 -3.6469204e-06 -6.5834785e-06 -22.923382 0 1388300 -22.923382 -22.923382 8.526173e-07 1.5581177e-06 8.6244908e-07 1.3728508e-07 -22.923382 0 1388330 -22.923382 -22.923382 8.2254473e-08 7.1191838e-08 6.5262975e-08 1.1030861e-07 -22.923382 0 Loop time of 1.03649 on 1 procs for 689 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 = -22.9225224098 -22.923382368 -22.923382368 Force two-norm initial, final = 0.187315 2.04314e-10 Force max component initial, final = 0.179911 1.14518e-10 Final line search alpha, max atom move = 1 1.14518e-10 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87483 | 0.87483 | 0.87483 | 0.0 | 84.40 Neigh | 0.018401 | 0.018401 | 0.018401 | 0.0 | 1.78 Comm | 0.036663 | 0.036663 | 0.036663 | 0.0 | 3.54 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.07 Other | | 0.1057 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59484 ave 59484 max 59484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59484 Ave neighs/atom = 512.793 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 : 1388330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388330 -22.914864 -22.914864 44.272533 -11.026157 2.7233034 141.12045 -22.914864 0 1388400 -22.91543 -22.91543 0.70893021 1.4181622 0.44994807 0.25868031 -22.91543 0 1388500 -22.915439 -22.915439 -0.30434154 -0.29014537 -0.11948115 -0.50339811 -22.915439 0 1388600 -22.91544 -22.91544 -0.43121433 -0.71974387 -0.3943112 -0.17958793 -22.91544 0 1388700 -22.91544 -22.91544 0.085175551 0.064873291 0.1310755 0.059577862 -22.91544 0 1388800 -22.91544 -22.91544 -0.023479929 -0.035861734 -0.0037313566 -0.030846696 -22.91544 0 1388900 -22.91544 -22.91544 0.0036421906 -0.00020989492 -0.0021263884 0.013262855 -22.91544 0 1389000 -22.91544 -22.91544 0.00035886594 0.0053180967 -0.0022554928 -0.0019860061 -22.91544 0 1389036 -22.91544 -22.91544 -1.1978356e-06 -4.6298738e-08 -6.0045221e-07 -2.9467558e-06 -22.91544 0 Loop time of 1.25979 on 1 procs for 706 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9148639583 -22.9154397188 -22.9154397188 Force two-norm initial, final = 0.15254 2.30352e-07 Force max component initial, final = 0.146563 5.89308e-08 Final line search alpha, max atom move = 0.5 2.94654e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0409 | 1.0409 | 1.0409 | 0.0 | 82.63 Neigh | 0.02824 | 0.02824 | 0.02824 | 0.0 | 2.24 Comm | 0.052922 | 0.052922 | 0.052922 | 0.0 | 4.20 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.06 Other | | 0.1368 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 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 : 1389036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389036 -22.908953 -22.908953 32.794196 -11.090863 1.5354398 107.93801 -22.908953 0 1389100 -22.909293 -22.909293 -2.4915329 -0.1967481 -3.4026488 -3.8752018 -22.909293 0 1389200 -22.909299 -22.909299 -0.040730332 -0.026175735 -0.073274466 -0.022740795 -22.909299 0 1389300 -22.909299 -22.909299 -0.0036455033 -0.0075041127 -0.0021050462 -0.0013273509 -22.909299 0 1389400 -22.909299 -22.909299 -0.00026673226 0.0033834712 0.0024522602 -0.0066359282 -22.909299 0 1389500 -22.909299 -22.909299 -0.00026437446 0.00017047686 -0.00070245822 -0.00026114203 -22.909299 0 1389600 -22.909299 -22.909299 -1.0874616e-06 -2.1235248e-06 -2.1844606e-06 1.0456005e-06 -22.909299 0 1389700 -22.909299 -22.909299 -6.6572945e-10 -7.9525416e-08 5.0150545e-08 2.7377682e-08 -22.909299 0 1389800 -22.909299 -22.909299 -1.1277319e-09 -7.8123452e-10 -1.2821861e-09 -1.3197751e-09 -22.909299 0 1389805 -22.909299 -22.909299 1.1870773e-09 1.8520075e-09 1.0821132e-09 6.2711115e-10 -22.909299 0 Loop time of 1.15962 on 1 procs for 769 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 = -22.908952883 -22.9092989095 -22.9092989095 Force two-norm initial, final = 0.116958 2.35648e-12 Force max component initial, final = 0.112138 1.92461e-12 Final line search alpha, max atom move = 1 1.92461e-12 Iterations, force evaluations = 769 1537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98323 | 0.98323 | 0.98323 | 0.0 | 84.79 Neigh | 0.018789 | 0.018789 | 0.018789 | 0.0 | 1.62 Comm | 0.040898 | 0.040898 | 0.040898 | 0.0 | 3.53 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.07 Other | | 0.1157 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59492 ave 59492 max 59492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59492 Ave neighs/atom = 512.862 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 : 1389805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389805 -22.904705 -22.904705 24.495363 -6.5867069 1.6548889 78.417907 -22.904705 0 1389900 -22.904887 -22.904887 0.0063501087 0.0027576299 -0.10543364 0.12172634 -22.904887 0 1390000 -22.904888 -22.904888 0.0058764829 -0.066809635 0.19060179 -0.1061627 -22.904888 0 1390100 -22.904888 -22.904888 0.020000235 0.094781959 0.13421504 -0.1689963 -22.904888 0 1390200 -22.904888 -22.904888 -0.0016238423 -0.02889774 0.020115676 0.0039105376 -22.904888 0 1390300 -22.904888 -22.904888 -0.0011143209 -0.00076718518 -0.0021087727 -0.00046700471 -22.904888 0 1390400 -22.904888 -22.904888 -1.3105283e-06 2.6506897e-06 -5.5537592e-06 -1.0285155e-06 -22.904888 0 1390500 -22.904888 -22.904888 2.1816276e-09 -3.5335962e-08 5.6962507e-08 -1.5081662e-08 -22.904888 0 1390600 -22.904888 -22.904888 8.6650091e-11 -1.7362893e-09 4.9531046e-10 1.5009291e-09 -22.904888 0 1390635 -22.904888 -22.904888 -2.4007143e-09 -2.0926447e-09 -2.0252685e-09 -3.0842297e-09 -22.904888 0 Loop time of 1.71484 on 1 procs for 830 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 = -22.9047049668 -22.9048877813 -22.9048877813 Force two-norm initial, final = 0.08477 4.42521e-12 Force max component initial, final = 0.0814899 3.20507e-12 Final line search alpha, max atom move = 1 3.20507e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4007 | 1.4007 | 1.4007 | 0.0 | 81.68 Neigh | 0.026842 | 0.026842 | 0.026842 | 0.0 | 1.57 Comm | 0.069803 | 0.069803 | 0.069803 | 0.0 | 4.07 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.05 Other | | 0.2164 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 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 : 1390635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390635 -22.902065 -22.902065 15.016565 -4.8901948 1.4074585 48.532432 -22.902065 0 1390700 -22.902136 -22.902136 -1.1284325 -1.0401165 -0.98571218 -1.3594689 -22.902136 0 1390800 -22.902136 -22.902136 -0.15601809 -0.052401079 -0.1702359 -0.24541728 -22.902136 0 1390900 -22.902136 -22.902136 -0.00027503208 9.1791709e-05 -0.00044313431 -0.00047375365 -22.902136 0 1391000 -22.902136 -22.902136 -1.8486894e-06 -1.7593688e-06 -1.8686027e-06 -1.9180966e-06 -22.902136 0 1391003 -22.902136 -22.902136 -1.7031695e-08 2.5832564e-08 -6.0435017e-08 -1.6492634e-08 -22.902136 0 Loop time of 0.546512 on 1 procs for 368 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9020652194 -22.9021363648 -22.9021363648 Force two-norm initial, final = 0.0525412 4.05653e-09 Force max component initial, final = 0.0504434 9.50791e-10 Final line search alpha, max atom move = 0.5 4.75396e-10 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46418 | 0.46418 | 0.46418 | 0.0 | 84.93 Neigh | 0.0066042 | 0.0066042 | 0.0066042 | 0.0 | 1.21 Comm | 0.019361 | 0.019361 | 0.019361 | 0.0 | 3.54 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.07 Other | | 0.0559 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59552 ave 59552 max 59552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59552 Ave neighs/atom = 513.379 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 : 1391003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391003 -22.901002 -22.901002 5.888368 -1.5372053 0.11253117 19.089778 -22.901002 0 1391100 -22.901014 -22.901014 0.1511266 -0.42819251 0.50955475 0.37201756 -22.901014 0 1391200 -22.901014 -22.901014 0.044913552 0.010442353 0.24573465 -0.12143635 -22.901014 0 1391300 -22.901014 -22.901014 0.0646656 0.010271054 0.10127961 0.08244614 -22.901014 0 1391400 -22.901014 -22.901014 0.0081487917 0.010750218 0.010679864 0.003016293 -22.901014 0 1391500 -22.901014 -22.901014 -1.5447973e-07 1.6817471e-06 -1.8676714e-06 -2.7751495e-07 -22.901014 0 1391600 -22.901014 -22.901014 -1.2978995e-09 1.0247136e-08 1.8061666e-08 -3.2202501e-08 -22.901014 0 1391647 -22.901014 -22.901014 4.2560613e-10 2.266217e-09 4.6302108e-10 -1.4524197e-09 -22.901014 0 Loop time of 0.985257 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 = -22.9010023587 -22.9010140642 -22.9010140642 Force two-norm initial, final = 0.0206618 2.90366e-12 Force max component initial, final = 0.0198438 2.35585e-12 Final line search alpha, max atom move = 1 2.35585e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83616 | 0.83616 | 0.83616 | 0.0 | 84.87 Neigh | 0.0066273 | 0.0066273 | 0.0066273 | 0.0 | 0.67 Comm | 0.035631 | 0.035631 | 0.035631 | 0.0 | 3.62 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.07 Other | | 0.106 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 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 : 1391647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391647 -22.90151 -22.90151 -1.7120137 2.1603949 0.28817677 -7.5846126 -22.90151 0 1391700 -22.901511 -22.901511 -0.0099223393 0.20324321 -0.057967985 -0.17504225 -22.901511 0 1391800 -22.901512 -22.901512 0.080342329 0.016082719 0.13705804 0.087886228 -22.901512 0 1391900 -22.901512 -22.901512 -0.00059169786 0.0075704109 -0.010327041 0.00098153643 -22.901512 0 1392000 -22.901512 -22.901512 0.00030017906 0.0011109467 0.013068274 -0.013278683 -22.901512 0 1392100 -22.901512 -22.901512 0.00075660431 0.0013049438 0.00021993871 0.00074493042 -22.901512 0 1392159 -22.901512 -22.901512 -0.00075726749 -0.0013916757 0.00048779532 -0.0013679221 -22.901512 0 Loop time of 1.65885 on 1 procs for 512 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 = -22.9015095332 -22.901511545 -22.901511545 Force two-norm initial, final = 0.00851986 2.13357e-06 Force max component initial, final = 0.00788459 1.44669e-06 Final line search alpha, max atom move = 1 1.44669e-06 Iterations, force evaluations = 512 1023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3204 | 1.3204 | 1.3204 | 0.0 | 79.60 Neigh | 0.0021918 | 0.0021918 | 0.0021918 | 0.0 | 0.13 Comm | 0.053632 | 0.053632 | 0.053632 | 0.0 | 3.23 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.016753 | 0.016753 | 0.016753 | 0.0 | 1.01 Other | | 0.2657 | | | 16.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59552 ave 59552 max 59552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59552 Ave neighs/atom = 513.379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392159 -22.903579 -22.903579 -11.231423 2.7800045 -0.74890556 -35.725367 -22.903579 0 1392200 -22.903619 -22.903619 -1.1566017 -0.99905461 -1.8801174 -0.59063307 -22.903619 0 1392300 -22.90362 -22.90362 0.18931967 0.20579 0.52824746 -0.16607844 -22.90362 0 1392400 -22.90362 -22.90362 0.3864726 0.52145248 0.30330566 0.33465966 -22.90362 0 1392500 -22.90362 -22.90362 0.051328874 -0.024479659 -0.014682596 0.19314888 -22.90362 0 1392600 -22.90362 -22.90362 -0.010661191 -0.010194142 -0.016396547 -0.0053928851 -22.90362 0 1392700 -22.90362 -22.90362 -0.00028020993 -0.0001953431 -0.00047486161 -0.00017042508 -22.90362 0 1392800 -22.90362 -22.90362 1.5469644e-06 1.9818011e-05 2.5281107e-05 -4.0458225e-05 -22.90362 0 1392900 -22.90362 -22.90362 3.8145715e-06 -3.1211686e-06 -1.1584443e-05 2.6149327e-05 -22.90362 0 1393000 -22.90362 -22.90362 -6.4491946e-08 4.0814047e-08 -3.5204019e-09 -2.3076948e-07 -22.90362 0 1393081 -22.90362 -22.90362 3.669684e-08 4.4359572e-08 4.1131884e-08 2.4599063e-08 -22.90362 0 Loop time of 1.59462 on 1 procs for 922 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 = -22.9035794238 -22.9036200596 -22.9036200596 Force two-norm initial, final = 0.0385907 8.06102e-11 Force max component initial, final = 0.0371377 4.61087e-11 Final line search alpha, max atom move = 1 4.61087e-11 Iterations, force evaluations = 922 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3411 | 1.3411 | 1.3411 | 0.0 | 84.10 Neigh | 0.034734 | 0.034734 | 0.034734 | 0.0 | 2.18 Comm | 0.053778 | 0.053778 | 0.053778 | 0.0 | 3.37 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.02 Modify | 0.0010958 | 0.0010958 | 0.0010958 | 0.0 | 0.07 Other | | 0.1637 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59488 ave 59488 max 59488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59488 Ave neighs/atom = 512.828 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 : 1393081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393081 -22.907242 -22.907242 -19.009276 6.3847398 -1.2883083 -62.12426 -22.907242 0 1393100 -22.907349 -22.907349 2.0707455 4.8942551 -0.91174306 2.2297245 -22.907349 0 1393200 -22.907368 -22.907368 0.35377525 0.37990376 0.093298214 0.58812376 -22.907368 0 1393300 -22.907368 -22.907368 0.0060047225 0.018141892 0.0053989812 -0.0055267059 -22.907368 0 1393400 -22.907368 -22.907368 0.00047727231 9.7256801e-06 0.00074647679 0.00067561447 -22.907368 0 1393500 -22.907368 -22.907368 -9.5956451e-06 1.3805266e-05 -4.4950732e-05 2.35853e-06 -22.907368 0 1393600 -22.907368 -22.907368 -2.2495903e-06 -2.8399077e-06 -5.4840475e-06 1.5751844e-06 -22.907368 0 1393700 -22.907368 -22.907368 -4.8701149e-06 -3.0525426e-06 -1.0070214e-05 -1.4875876e-06 -22.907368 0 1393800 -22.907368 -22.907368 -4.4990548e-09 -1.875891e-09 -1.1670366e-09 -1.0454237e-08 -22.907368 0 1393801 -22.907368 -22.907368 -4.4990548e-09 -1.875891e-09 -1.1670366e-09 -1.0454237e-08 -22.907368 0 Loop time of 1.93239 on 1 procs for 720 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9072424573 -22.9073683504 -22.9073683504 Force two-norm initial, final = 0.0672671 5.13959e-11 Force max component initial, final = 0.0645742 1.08665e-11 Final line search alpha, max atom move = 0.5 5.43325e-12 Iterations, force evaluations = 720 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.635 | 1.635 | 1.635 | 0.0 | 84.61 Neigh | 0.028172 | 0.028172 | 0.028172 | 0.0 | 1.46 Comm | 0.059984 | 0.059984 | 0.059984 | 0.0 | 3.10 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.05 Other | | 0.2082 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 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 : 1393801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393801 -22.912554 -22.912554 -27.809867 7.0020378 -1.8243567 -88.607283 -22.912554 0 1393900 -22.912814 -22.912814 0.11083627 0.080255462 -0.31491821 0.56717155 -22.912814 0 1394000 -22.912814 -22.912814 0.045701266 0.070473577 0.085510904 -0.018880684 -22.912814 0 1394100 -22.912814 -22.912814 0.031432591 0.026584282 -0.00062612829 0.06833962 -22.912814 0 1394200 -22.912814 -22.912814 0.0010022914 -0.0011422574 0.0034700293 0.00067910233 -22.912814 0 1394251 -22.912814 -22.912814 -0.0032099615 0.00071889103 -0.0042905415 -0.006058234 -22.912814 0 Loop time of 0.831352 on 1 procs for 450 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 = -22.9125539404 -22.9128143584 -22.9128143584 Force two-norm initial, final = 0.0957429 8.78854e-06 Force max component initial, final = 0.0920869 6.29611e-06 Final line search alpha, max atom move = 1 6.29611e-06 Iterations, force evaluations = 450 899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67213 | 0.67213 | 0.67213 | 0.0 | 80.85 Neigh | 0.054821 | 0.054821 | 0.054821 | 0.0 | 6.59 Comm | 0.026252 | 0.026252 | 0.026252 | 0.0 | 3.16 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.06 Other | | 0.07754 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59488 ave 59488 max 59488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59488 Ave neighs/atom = 512.828 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 : 1394251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394251 -22.919578 -22.919578 -36.22194 8.6477013 -2.7771171 -114.5364 -22.919578 0 1394300 -22.920004 -22.920004 -10.601034 -8.4965487 -13.566158 -9.7403935 -22.920004 0 1394400 -22.920019 -22.920019 0.40113433 -0.11882784 0.068233735 1.2539971 -22.920019 0 1394500 -22.920021 -22.920021 0.47826055 0.034001396 0.30579534 1.0949849 -22.920021 0 1394600 -22.920021 -22.920021 0.23087429 0.33816477 0.033441735 0.32101636 -22.920021 0 1394700 -22.920021 -22.920021 -0.022095814 -0.022685377 0.012817489 -0.056419554 -22.920021 0 1394800 -22.920021 -22.920021 -0.00046267716 -0.00079918262 -0.00041424157 -0.0001746073 -22.920021 0 1394900 -22.920021 -22.920021 -3.076144e-05 -1.4475333e-05 -6.6414162e-05 -1.1394823e-05 -22.920021 0 1395000 -22.920021 -22.920021 1.2340317e-06 2.6302336e-06 1.7460538e-06 -6.7419235e-07 -22.920021 0 1395100 -22.920021 -22.920021 3.1379795e-09 4.9718681e-09 7.2863758e-09 -2.8443052e-09 -22.920021 0 1395143 -22.920021 -22.920021 -6.4662647e-11 -8.2056623e-11 -9.5664449e-11 -1.6266867e-11 -22.920021 0 Loop time of 2.10673 on 1 procs for 892 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 = -22.9195775298 -22.9200210748 -22.9200210748 Force two-norm initial, final = 0.123745 2.57759e-13 Force max component initial, final = 0.119006 9.93709e-14 Final line search alpha, max atom move = 1 9.93709e-14 Iterations, force evaluations = 892 1783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8444 | 1.8444 | 1.8444 | 0.0 | 87.55 Neigh | 0.021787 | 0.021787 | 0.021787 | 0.0 | 1.03 Comm | 0.075913 | 0.075913 | 0.075913 | 0.0 | 3.60 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.05 Other | | 0.1634 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59496 ave 59496 max 59496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59496 Ave neighs/atom = 512.897 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 : 1395143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395143 -22.928402 -22.928402 -43.007761 10.439552 -1.140793 -138.32204 -22.928402 0 1395200 -22.92905 -22.92905 8.0922666 2.122759 11.431724 10.722317 -22.92905 0 1395300 -22.929071 -22.929071 0.52088339 0.9331667 0.46734296 0.16214052 -22.929071 0 1395400 -22.929071 -22.929071 0.027576437 0.009256916 -0.076363497 0.14983589 -22.929071 0 1395500 -22.929071 -22.929071 0.00011015448 0.00048864078 -0.0017472776 0.0015891002 -22.929071 0 1395600 -22.929071 -22.929071 0.0011053389 0.00050556873 0.001760585 0.0010498628 -22.929071 0 1395700 -22.929071 -22.929071 1.2627273e-07 5.387829e-06 -2.232652e-06 -2.7763587e-06 -22.929071 0 1395800 -22.929071 -22.929071 -8.6848484e-08 -6.4554165e-08 -1.1568234e-07 -8.0308943e-08 -22.929071 0 1395898 -22.929071 -22.929071 1.4679091e-08 5.6727172e-09 2.2274047e-08 1.609051e-08 -22.929071 0 Loop time of 1.38862 on 1 procs for 755 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 = -22.9284020743 -22.9290711142 -22.9290711142 Force two-norm initial, final = 0.149522 2.93502e-11 Force max component initial, final = 0.143677 2.31287e-11 Final line search alpha, max atom move = 1 2.31287e-11 Iterations, force evaluations = 755 1509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1377 | 1.1377 | 1.1377 | 0.0 | 81.93 Neigh | 0.040268 | 0.040268 | 0.040268 | 0.0 | 2.90 Comm | 0.045407 | 0.045407 | 0.045407 | 0.0 | 3.27 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.06 Other | | 0.1643 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 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 : 1395898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395898 -22.939089 -22.939089 -51.825752 9.6172775 -1.8751499 -163.21938 -22.939089 0 1395900 -22.939144 -22.939144 -25.724949 -38.548097 -37.100513 -1.5262376 -22.939144 0 1396000 -22.940026 -22.940026 -0.53843922 -3.2221465 1.969794 -0.36296516 -22.940026 0 1396100 -22.940032 -22.940032 -0.21324626 -0.19311237 -1.3294681 0.8828417 -22.940032 0 1396200 -22.940034 -22.940034 0.21001957 0.45347236 -0.077378037 0.25396439 -22.940034 0 1396300 -22.940034 -22.940034 -0.052342907 -0.13350289 -0.075895807 0.052369972 -22.940034 0 1396400 -22.940034 -22.940034 -0.015670094 -0.01025175 0.017035891 -0.053794423 -22.940034 0 1396500 -22.940034 -22.940034 -0.0051342139 0.0037587614 -0.026714727 0.0075533243 -22.940034 0 1396600 -22.940034 -22.940034 -0.0012866851 -0.001097003 -0.00085549168 -0.0019075607 -22.940034 0 1396700 -22.940034 -22.940034 -0.0023581052 -0.00069328951 -0.0040862383 -0.0022947877 -22.940034 0 1396800 -22.940034 -22.940034 -9.4437924e-05 -7.1692537e-05 -0.00012751194 -8.4109293e-05 -22.940034 0 1396900 -22.940034 -22.940034 -2.8235223e-06 -4.6151322e-06 -9.9159701e-07 -2.8638378e-06 -22.940034 0 1397000 -22.940034 -22.940034 1.4099162e-06 9.4453946e-07 1.6955169e-06 1.5896923e-06 -22.940034 0 1397066 -22.940034 -22.940034 4.0025229e-09 6.7333505e-09 6.5027701e-09 -1.2285519e-09 -22.940034 0 Loop time of 2.03016 on 1 procs for 1168 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 = -22.9390893071 -22.940034235 -22.940034235 Force two-norm initial, final = 0.176243 1.06038e-11 Force max component initial, final = 0.169476 6.98806e-12 Final line search alpha, max atom move = 1 6.98806e-12 Iterations, force evaluations = 1168 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6768 | 1.6768 | 1.6768 | 0.0 | 82.59 Neigh | 0.041524 | 0.041524 | 0.041524 | 0.0 | 2.05 Comm | 0.070706 | 0.070706 | 0.070706 | 0.0 | 3.48 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.01 Modify | 0.0013402 | 0.0013402 | 0.0013402 | 0.0 | 0.07 Other | | 0.2395 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59541 ave 59541 max 59541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59541 Ave neighs/atom = 513.284 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 : 1397066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397066 -22.951669 -22.951669 -60.310394 8.1094972 -3.0588049 -185.98188 -22.951669 0 1397100 -22.952831 -22.952831 -4.0580284 -8.0287857 12.194131 -16.339431 -22.952831 0 1397200 -22.952921 -22.952921 -2.6412018 4.062931 -5.4310241 -6.5555123 -22.952921 0 1397300 -22.952922 -22.952922 0.038625749 -0.11709405 0.208921 0.024050295 -22.952922 0 1397400 -22.952922 -22.952922 -0.019304116 -0.011961172 -0.039172279 -0.006778896 -22.952922 0 1397499 -22.952922 -22.952922 -0.00048948176 -8.10267e-05 0.00026667802 -0.0016540966 -22.952922 0 Loop time of 0.752312 on 1 procs for 433 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 = -22.9516694313 -22.9529222043 -22.9529222043 Force two-norm initial, final = 0.200732 3.52135e-06 Force max component initial, final = 0.193027 1.71678e-06 Final line search alpha, max atom move = 1 1.71678e-06 Iterations, force evaluations = 433 865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60814 | 0.60814 | 0.60814 | 0.0 | 80.84 Neigh | 0.035623 | 0.035623 | 0.035623 | 0.0 | 4.74 Comm | 0.02804 | 0.02804 | 0.02804 | 0.0 | 3.73 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.06 Other | | 0.07991 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 1397499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397499 -22.966087 -22.966087 -68.242652 5.7024819 -2.9266851 -207.50375 -22.966087 0 1397500 -22.966157 -22.966157 32.034046 48.047645 43.854584 4.1999081 -22.966157 0 1397600 -22.967648 -22.967648 -5.6951506 -5.0368992 -4.9263786 -7.1221738 -22.967648 0 1397700 -22.967658 -22.967658 -0.044158627 -0.18084685 0.06342715 -0.015056176 -22.967658 0 1397800 -22.967659 -22.967659 -0.041828797 -0.051416971 -0.013231999 -0.060837422 -22.967659 0 1397900 -22.967659 -22.967659 0.0012886721 0.0011644139 -0.0064644557 0.0091660582 -22.967659 0 1398000 -22.967659 -22.967659 -0.00040442593 -0.00015731395 0.00016881155 -0.0012247754 -22.967659 0 1398100 -22.967659 -22.967659 0.00013561298 -0.00025136966 0.00015064167 0.00050756694 -22.967659 0 1398200 -22.967659 -22.967659 -3.9958554e-07 5.4732507e-07 5.9980174e-07 -2.3458834e-06 -22.967659 0 1398300 -22.967659 -22.967659 2.1460788e-08 1.7811371e-07 -8.4607301e-08 -2.9124049e-08 -22.967659 0 1398388 -22.967659 -22.967659 1.9354476e-08 2.6119802e-08 1.5690984e-08 1.6252643e-08 -22.967659 0 Loop time of 1.56805 on 1 procs for 889 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 = -22.9660867929 -22.9676586074 -22.9676586074 Force two-norm initial, final = 0.223755 4.26785e-11 Force max component initial, final = 0.215258 2.70785e-11 Final line search alpha, max atom move = 1 2.70785e-11 Iterations, force evaluations = 889 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2812 | 1.2812 | 1.2812 | 0.0 | 81.71 Neigh | 0.04933 | 0.04933 | 0.04933 | 0.0 | 3.15 Comm | 0.068496 | 0.068496 | 0.068496 | 0.0 | 4.37 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.06 Other | | 0.1678 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 1398388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398388 -22.982104 -22.982104 -72.524582 2.5712978 -0.82189034 -219.32315 -22.982104 0 1398400 -22.983547 -22.983547 11.716551 1.8342924 17.671213 15.644147 -22.983547 0 1398500 -22.983916 -22.983916 4.2768948 5.6237681 7.5263029 -0.31938657 -22.983916 0 1398600 -22.98392 -22.98392 -0.1559018 -0.19937471 -0.046818596 -0.22151209 -22.98392 0 1398700 -22.98392 -22.98392 -0.099858665 -0.0058183251 -0.13852652 -0.15523115 -22.98392 0 1398800 -22.98392 -22.98392 -0.09604817 -0.090623775 -0.17862559 -0.018895142 -22.98392 0 1398900 -22.98392 -22.98392 -0.087573519 -0.14999439 -0.076379799 -0.036346366 -22.98392 0 1399000 -22.98392 -22.98392 -0.029923121 -0.022938842 -0.046548658 -0.020281863 -22.98392 0 1399100 -22.98392 -22.98392 -0.018217263 -0.016803175 -0.033722318 -0.0041262943 -22.98392 0 1399200 -22.98392 -22.98392 0.026676144 0.050356039 0.048025663 -0.018353269 -22.98392 0 1399300 -22.98392 -22.98392 -0.0010812785 -0.0040941818 -0.0018895765 0.0027399227 -22.98392 0 1399400 -22.98392 -22.98392 0.0002464292 -0.00070658351 0.0056874278 -0.0042415567 -22.98392 0 1399460 -22.98392 -22.98392 1.4053351e-05 1.5410118e-05 2.9780695e-05 -3.0307594e-06 -22.98392 0 Loop time of 1.93786 on 1 procs for 1072 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9821041164 -22.9839199311 -22.9839199311 Force two-norm initial, final = 0.236681 8.34655e-07 Force max component initial, final = 0.227394 1.81633e-07 Final line search alpha, max atom move = 0.5 9.08163e-08 Iterations, force evaluations = 1072 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6081 | 1.6081 | 1.6081 | 0.0 | 82.98 Neigh | 0.049335 | 0.049335 | 0.049335 | 0.0 | 2.55 Comm | 0.064722 | 0.064722 | 0.064722 | 0.0 | 3.34 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0012085 | 0.0012085 | 0.0012085 | 0.0 | 0.06 Other | | 0.2142 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 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 : 1399460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399460 -22.999068 -22.999068 -74.901589 -3.9549885 1.9475928 -222.69737 -22.999068 0 1399500 -23.000878 -23.000878 -16.065523 11.412354 -50.215618 -9.3933033 -23.000878 0 1399600 -23.000985 -23.000985 1.5329371 -3.7839575 2.1943206 6.1884482 -23.000985 0 1399700 -23.000988 -23.000988 -0.09681757 0.011300809 -0.29791491 -0.0038386104 -23.000988 0 1399800 -23.000988 -23.000988 -0.0148343 0.020976844 -0.21175189 0.14627214 -23.000988 0 1399900 -23.000988 -23.000988 6.4986431e-05 0.00040223306 -0.0010724176 0.00086514383 -23.000988 0 1400000 -23.000988 -23.000988 1.4356447e-07 -8.464593e-06 1.4026376e-05 -5.1310895e-06 -23.000988 0 1400100 -23.000988 -23.000988 -1.7618626e-08 3.0401527e-08 -2.1799678e-07 1.3473937e-07 -23.000988 0 1400200 -23.000988 -23.000988 -1.3242957e-07 2.962167e-08 -2.0336548e-07 -2.2354489e-07 -23.000988 0 1400290 -23.000988 -23.000988 -1.4135051e-09 -2.0642852e-09 -7.8895881e-10 -1.3872714e-09 -23.000988 0 Loop time of 1.71176 on 1 procs for 830 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 = -22.9990676919 -23.0009877119 -23.0009877119 Force two-norm initial, final = 0.240569 3.03319e-12 Force max component initial, final = 0.230762 2.13757e-12 Final line search alpha, max atom move = 1 2.13757e-12 Iterations, force evaluations = 830 1659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3945 | 1.3945 | 1.3945 | 0.0 | 81.46 Neigh | 0.090754 | 0.090754 | 0.090754 | 0.0 | 5.30 Comm | 0.047504 | 0.047504 | 0.047504 | 0.0 | 2.78 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.05 Other | | 0.178 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 1400290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400290 -23.015834 -23.015834 -73.272201 -12.729104 5.62383 -212.71133 -23.015834 0 1400300 -23.017209 -23.017209 33.604921 106.56914 -30.874313 25.119933 -23.017209 0 1400400 -23.017593 -23.017593 3.7377725 8.4413231 9.1153359 -6.3433414 -23.017593 0 1400500 -23.017601 -23.017601 0.42853584 -0.85286141 0.87380879 1.2646601 -23.017601 0 1400600 -23.017602 -23.017602 0.10645994 -0.26407924 0.47739933 0.10605974 -23.017602 0 1400700 -23.017603 -23.017603 -0.040929253 -0.032249717 -0.044691637 -0.045846404 -23.017603 0 1400800 -23.017603 -23.017603 0.004479127 0.0055686408 0.003749084 0.0041196562 -23.017603 0 1400900 -23.017603 -23.017603 -1.749649e-05 0.00052229119 0.00011534784 -0.00069012849 -23.017603 0 1400996 -23.017603 -23.017603 2.9343856e-08 1.6944077e-07 -2.47639e-07 1.662298e-07 -23.017603 0 Loop time of 2.05175 on 1 procs for 706 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0158340602 -23.0176032848 -23.0176032848 Force two-norm initial, final = 0.230305 1.9769e-09 Force max component initial, final = 0.22029 4.38433e-10 Final line search alpha, max atom move = 0.5 2.19217e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7485 | 1.7485 | 1.7485 | 0.0 | 85.22 Neigh | 0.076836 | 0.076836 | 0.076836 | 0.0 | 3.74 Comm | 0.072062 | 0.072062 | 0.072062 | 0.0 | 3.51 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.04 Other | | 0.1534 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 1400996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400996 -23.030623 -23.030623 -64.058317 -22.550741 12.620809 -182.24502 -23.030623 0 1401000 -23.031389 -23.031389 -0.95256592 97.39997 34.428669 -134.68634 -23.031389 0 1401100 -23.031905 -23.031905 2.7765643 8.6111984 -2.2840095 2.0025038 -23.031905 0 1401200 -23.03191 -23.03191 -0.44910675 0.081930099 -0.69252426 -0.73672609 -23.03191 0 1401300 -23.03191 -23.03191 0.27848424 0.30834278 0.97090984 -0.4437999 -23.03191 0 1401400 -23.03191 -23.03191 -0.0055406854 -0.010473891 0.0010720665 -0.0072202321 -23.03191 0 1401500 -23.03191 -23.03191 -0.00023342577 -0.00010943848 -4.861174e-05 -0.00054222708 -23.03191 0 1401600 -23.03191 -23.03191 -7.1717889e-07 1.5276439e-06 2.6260284e-06 -6.305209e-06 -23.03191 0 1401653 -23.03191 -23.03191 1.0343613e-08 6.2523638e-08 7.8663208e-08 -1.1015601e-07 -23.03191 0 Loop time of 1.43885 on 1 procs for 657 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 = -23.0306231171 -23.0319102882 -23.0319102882 Force two-norm initial, final = 0.198792 2.01431e-10 Force max component initial, final = 0.188638 1.14031e-10 Final line search alpha, max atom move = 1 1.14031e-10 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1252 | 1.1252 | 1.1252 | 0.0 | 78.20 Neigh | 0.15538 | 0.15538 | 0.15538 | 0.0 | 10.80 Comm | 0.038097 | 0.038097 | 0.038097 | 0.0 | 2.65 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.05 Other | | 0.1192 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 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 : 1401653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401653 -23.041145 -23.041145 -44.649065 -31.499089 22.173998 -124.6221 -23.041145 0 1401700 -23.041719 -23.041719 -10.676813 -19.585225 -14.404828 1.9596131 -23.041719 0 1401800 -23.041748 -23.041748 -0.14819102 0.17163201 0.0007170016 -0.61692208 -23.041748 0 1401900 -23.041748 -23.041748 0.0084052178 0.046336022 0.020036571 -0.04115694 -23.041748 0 1402000 -23.041748 -23.041748 0.0084762366 -0.040429358 0.078095981 -0.012237913 -23.041748 0 1402100 -23.041748 -23.041748 0.017346133 0.0093142306 0.026575991 0.016148177 -23.041748 0 1402187 -23.041748 -23.041748 -0.0012870415 0.00016379649 -0.0019729298 -0.0020519914 -23.041748 0 Loop time of 0.806279 on 1 procs for 534 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 = -23.0411453668 -23.0417478169 -23.0417478169 Force two-norm initial, final = 0.140669 2.9541e-06 Force max component initial, final = 0.128938 2.12321e-06 Final line search alpha, max atom move = 1 2.12321e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65546 | 0.65546 | 0.65546 | 0.0 | 81.29 Neigh | 0.04034 | 0.04034 | 0.04034 | 0.0 | 5.00 Comm | 0.029499 | 0.029499 | 0.029499 | 0.0 | 3.66 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.07 Other | | 0.08031 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 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 : 1402187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402187 -23.04554 -23.04554 -19.182967 -40.368119 33.030186 -50.210969 -23.04554 0 1402200 -23.045619 -23.045619 -1.7793421 -3.7763026 -2.8943299 1.3326063 -23.045619 0 1402300 -23.045636 -23.045636 0.033695012 -1.2125192 1.4906749 -0.17707065 -23.045636 0 1402400 -23.045637 -23.045637 -0.041529094 0.014849904 -0.45760972 0.31817253 -23.045637 0 1402500 -23.045637 -23.045637 0.19563543 0.44356424 0.14034928 0.0029927749 -23.045637 0 1402600 -23.045637 -23.045637 -0.080276964 -0.095557907 -0.074101961 -0.071171024 -23.045637 0 1402700 -23.045637 -23.045637 -7.8933763e-06 1.9883969e-05 3.579628e-06 -4.7143726e-05 -23.045637 0 1402800 -23.045637 -23.045637 -8.4985943e-06 -7.7049615e-06 -1.4196459e-07 -1.7648857e-05 -23.045637 0 1402837 -23.045637 -23.045637 -2.9664528e-06 -4.5971809e-07 -2.1195225e-06 -6.3201178e-06 -23.045637 0 Loop time of 0.984637 on 1 procs for 650 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 = -23.0455396353 -23.0456373344 -23.0456373344 Force two-norm initial, final = 0.0765633 6.98259e-09 Force max component initial, final = 0.0519351 6.53729e-09 Final line search alpha, max atom move = 1 6.53729e-09 Iterations, force evaluations = 650 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83751 | 0.83751 | 0.83751 | 0.0 | 85.06 Neigh | 0.0087953 | 0.0087953 | 0.0087953 | 0.0 | 0.89 Comm | 0.035051 | 0.035051 | 0.035051 | 0.0 | 3.56 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.07 Other | | 0.1024 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59858 ave 59858 max 59858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59858 Ave neighs/atom = 516.017 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 : 1402837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402837 -23.043573 -23.043573 8.0946171 -44.169163 41.420106 27.032908 -23.043573 0 1402900 -23.04361 -23.04361 0.54559916 0.70570157 0.50934231 0.42175359 -23.04361 0 1403000 -23.043611 -23.043611 0.051411481 0.22887575 -0.16801964 0.093378334 -23.043611 0 1403100 -23.043611 -23.043611 -0.015038174 0.064763111 -0.14975817 0.039880542 -23.043611 0 1403200 -23.043611 -23.043611 -0.11642012 -0.28229675 -0.13603159 0.069067994 -23.043611 0 1403300 -23.043611 -23.043611 7.3469564e-05 0.0031660318 -0.0021541282 -0.00079149495 -23.043611 0 1403400 -23.043611 -23.043611 4.7601564e-06 8.8649656e-06 -1.4238178e-07 5.5578853e-06 -23.043611 0 1403500 -23.043611 -23.043611 -1.8123884e-08 -4.2884611e-08 1.1360085e-08 -2.2847126e-08 -23.043611 0 1403568 -23.043611 -23.043611 -2.4140623e-11 1.5441222e-10 -3.7484628e-10 1.4801219e-10 -23.043611 0 Loop time of 1.06068 on 1 procs for 731 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 = -23.0435734404 -23.0436112918 -23.0436112918 Force two-norm initial, final = 0.0692038 9.86217e-13 Force max component initial, final = 0.0456806 3.87626e-13 Final line search alpha, max atom move = 1 3.87626e-13 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90976 | 0.90976 | 0.90976 | 0.0 | 85.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038272 | 0.038272 | 0.038272 | 0.0 | 3.61 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.07 Other | | 0.1117 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59874 ave 59874 max 59874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59874 Ave neighs/atom = 516.155 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 : 1403568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403568 -23.036833 -23.036833 31.168634 -42.089384 45.554927 90.040359 -23.036833 0 1403600 -23.037104 -23.037104 -1.1861093 2.2449635 -5.5026758 -0.30061564 -23.037104 0 1403700 -23.037127 -23.037127 0.0124937 0.067640416 0.0037427844 -0.033902101 -23.037127 0 1403800 -23.037127 -23.037127 -0.0011615033 -0.12375795 0.038665824 0.081607611 -23.037127 0 1403900 -23.037127 -23.037127 -0.021801994 -0.043159165 -0.01997295 -0.0022738656 -23.037127 0 1404000 -23.037127 -23.037127 0.016291827 -0.0067500632 0.1040532 -0.048427661 -23.037127 0 1404100 -23.037127 -23.037127 -0.019187378 -0.011396049 -0.031114828 -0.015051255 -23.037127 0 1404200 -23.037127 -23.037127 0.0014458202 0.0015786645 0.0003174852 0.002441311 -23.037127 0 1404300 -23.037127 -23.037127 5.7771313e-05 7.5760511e-05 6.4275729e-05 3.3277698e-05 -23.037127 0 1404400 -23.037127 -23.037127 1.6215044e-05 3.0381211e-05 1.3950343e-05 4.3135791e-06 -23.037127 0 1404500 -23.037127 -23.037127 9.4720963e-06 6.5417446e-06 1.8996548e-05 2.8779965e-06 -23.037127 0 1404600 -23.037127 -23.037127 9.3172808e-07 1.5929141e-06 1.485597e-06 -2.833269e-07 -23.037127 0 1404625 -23.037127 -23.037127 -1.7517867e-09 -3.5584949e-09 1.4655392e-09 -3.1624043e-09 -23.037127 0 Loop time of 1.72374 on 1 procs for 1057 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0368334591 -23.0371269652 -23.0371269652 Force two-norm initial, final = 0.116855 1.3396e-10 Force max component initial, final = 0.0931263 2.56166e-11 Final line search alpha, max atom move = 0.5 1.28083e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4753 | 1.4753 | 1.4753 | 0.0 | 85.59 Neigh | 0.021912 | 0.021912 | 0.021912 | 0.0 | 1.27 Comm | 0.057571 | 0.057571 | 0.057571 | 0.0 | 3.34 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.02 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.06 Other | | 0.1675 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 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 : 1404625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404625 -23.044904 -23.044904 -37.681994 -7.3183952 -1.6042509 -104.12334 -23.044904 0 1404700 -23.045314 -23.045314 -0.75474775 0.15690385 -1.0044137 -1.4167334 -23.045314 0 1404800 -23.045318 -23.045318 -1.8460082 -0.94070559 -2.4245593 -2.1727599 -23.045318 0 1404900 -23.045319 -23.045319 0.020147095 0.114423 -0.067388925 0.01340721 -23.045319 0 1405000 -23.045319 -23.045319 -0.017895512 -0.011754388 0.0090312447 -0.050963392 -23.045319 0 1405100 -23.045319 -23.045319 0.0030417048 -0.017708535 -0.011302726 0.038136375 -23.045319 0 1405200 -23.045319 -23.045319 0.0027758459 0.0098921519 -0.014340414 0.0127758 -23.045319 0 1405300 -23.045319 -23.045319 -0.011129236 -0.0097419763 -0.012363964 -0.011281767 -23.045319 0 1405400 -23.045319 -23.045319 -0.00034422342 -0.001127754 -0.00050080502 0.00059588879 -23.045319 0 1405500 -23.045319 -23.045319 -2.1577156e-06 -4.7604071e-07 -8.9326905e-07 -5.1038372e-06 -23.045319 0 1405600 -23.045319 -23.045319 -1.3929455e-09 -2.4983014e-09 -9.7029143e-10 -7.1024358e-10 -23.045319 0 1405617 -23.045319 -23.045319 1.8732658e-09 4.2627742e-09 3.0572665e-09 -1.7002434e-09 -23.045319 0 Loop time of 1.51236 on 1 procs for 992 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 = -23.0449036222 -23.0453186662 -23.0453186662 Force two-norm initial, final = 0.113006 5.72366e-12 Force max component initial, final = 0.107711 4.40857e-12 Final line search alpha, max atom move = 1 4.40857e-12 Iterations, force evaluations = 992 1983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2647 | 1.2647 | 1.2647 | 0.0 | 83.63 Neigh | 0.032526 | 0.032526 | 0.032526 | 0.0 | 2.15 Comm | 0.054901 | 0.054901 | 0.054901 | 0.0 | 3.63 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.07 Other | | 0.1589 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 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 : 1405617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405617 -23.036923 -23.036923 39.384454 -43.169747 50.008162 111.31495 -23.036923 0 1405700 -23.037349 -23.037349 2.7776009 4.8235831 2.2780116 1.2312082 -23.037349 0 1405800 -23.037357 -23.037357 -1.378681 -3.0368909 -0.62570526 -0.47344692 -23.037357 0 1405900 -23.037357 -23.037357 -0.0092859883 0.036291272 0.0087552759 -0.072904513 -23.037357 0 1406000 -23.037357 -23.037357 -0.013201255 -0.015678861 -0.012085225 -0.01183968 -23.037357 0 1406100 -23.037357 -23.037357 -0.00051919609 -0.00076974061 -0.00019281326 -0.00059503441 -23.037357 0 1406155 -23.037357 -23.037357 6.0133711e-07 1.4529067e-06 -6.0062305e-07 9.5172767e-07 -23.037357 0 Loop time of 0.821659 on 1 procs for 538 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0369230733 -23.0373570522 -23.0373570522 Force two-norm initial, final = 0.138657 5.00833e-09 Force max component initial, final = 0.115123 1.50327e-09 Final line search alpha, max atom move = 0.5 7.51635e-10 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68044 | 0.68044 | 0.68044 | 0.0 | 82.81 Neigh | 0.026922 | 0.026922 | 0.026922 | 0.0 | 3.28 Comm | 0.030128 | 0.030128 | 0.030128 | 0.0 | 3.67 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.07 Other | | 0.08349 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 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 : 1406155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406155 -23.027702 -23.027702 47.162757 -36.955244 46.873269 131.57025 -23.027702 0 1406200 -23.028249 -23.028249 6.4534386 5.4374437 16.341736 -2.4188634 -23.028249 0 1406300 -23.028268 -23.028268 0.53923892 0.94822167 -0.79266323 1.4621583 -23.028268 0 1406400 -23.028269 -23.028269 -0.6116062 -0.39175926 -1.5255405 0.082481209 -23.028269 0 1406500 -23.028269 -23.028269 0.022379287 -0.14824877 -0.030171772 0.2455584 -23.028269 0 1406600 -23.028269 -23.028269 0.030625148 0.029332427 0.025374926 0.037168092 -23.028269 0 1406700 -23.028269 -23.028269 0.021663387 0.030902365 0.011899922 0.022187874 -23.028269 0 1406800 -23.028269 -23.028269 0.0045089041 0.002083407 0.0045049163 0.0069383889 -23.028269 0 1406900 -23.028269 -23.028269 8.7263212e-06 4.7487631e-05 -0.00010542487 8.4116202e-05 -23.028269 0 1407000 -23.028269 -23.028269 -2.7126547e-07 -4.2869307e-06 6.0329702e-06 -2.5598359e-06 -23.028269 0 1407025 -23.028269 -23.028269 -2.2286918e-06 -5.338122e-06 3.6948182e-06 -5.0427718e-06 -23.028269 0 Loop time of 2.01175 on 1 procs for 870 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 = -23.0277021783 -23.0282694643 -23.0282694643 Force two-norm initial, final = 0.15514 8.58711e-09 Force max component initial, final = 0.136103 5.52442e-09 Final line search alpha, max atom move = 1 5.52442e-09 Iterations, force evaluations = 870 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6092 | 1.6092 | 1.6092 | 0.0 | 79.99 Neigh | 0.071625 | 0.071625 | 0.071625 | 0.0 | 3.56 Comm | 0.065003 | 0.065003 | 0.065003 | 0.0 | 3.23 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.05 Other | | 0.2648 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59805 ave 59805 max 59805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59805 Ave neighs/atom = 515.56 Neighbor list builds = 37 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 : 1407025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407025 -23.018893 -23.018893 46.336981 -30.772836 40.399129 129.38465 -23.018893 0 1407100 -23.019417 -23.019417 0.60381284 -0.073226688 -1.1062384 2.9909036 -23.019417 0 1407200 -23.01943 -23.01943 0.61714818 1.2924014 0.36642537 0.19261777 -23.01943 0 1407300 -23.019431 -23.019431 -0.0019924328 0.69593705 -0.65847431 -0.043440033 -23.019431 0 1407400 -23.019431 -23.019431 -0.035362854 0.26896178 -0.22809488 -0.14695546 -23.019431 0 1407500 -23.019431 -23.019431 -0.0049995406 0.047500719 -0.013831189 -0.048668152 -23.019431 0 1407600 -23.019431 -23.019431 -4.8046407e-06 2.742291e-05 -0.00014685354 0.00010501671 -23.019431 0 1407700 -23.019431 -23.019431 -7.8567283e-08 -1.3201757e-07 1.4960948e-06 -1.599779e-06 -23.019431 0 1407800 -23.019431 -23.019431 -2.058657e-07 -1.8879381e-07 -1.9942272e-07 -2.2938055e-07 -23.019431 0 1407900 -23.019431 -23.019431 -2.3520611e-10 7.3046842e-10 5.3794676e-10 -1.9740335e-09 -23.019431 0 1408000 -23.019431 -23.019431 -6.1272964e-10 -1.120718e-09 -1.141784e-09 4.2431308e-10 -23.019431 0 1408019 -23.019431 -23.019431 5.7888884e-10 8.3051963e-10 6.574668e-10 2.486801e-10 -23.019431 0 Loop time of 1.60833 on 1 procs for 994 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 = -23.0188925114 -23.0194311502 -23.0194311502 Force two-norm initial, final = 0.149423 1.42397e-12 Force max component initial, final = 0.133878 8.59701e-13 Final line search alpha, max atom move = 1 8.59701e-13 Iterations, force evaluations = 994 1987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3586 | 1.3586 | 1.3586 | 0.0 | 84.47 Neigh | 0.024217 | 0.024217 | 0.024217 | 0.0 | 1.51 Comm | 0.053268 | 0.053268 | 0.053268 | 0.0 | 3.31 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.06 Other | | 0.171 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59821 ave 59821 max 59821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59821 Ave neighs/atom = 515.698 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 : 1408019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408019 -23.011279 -23.011279 39.899599 -25.039879 32.555441 112.18324 -23.011279 0 1408100 -23.011687 -23.011687 0.49382963 0.78542419 0.26973045 0.42633425 -23.011687 0 1408200 -23.01169 -23.01169 -0.067453179 -0.15019338 -0.22978897 0.17762281 -23.01169 0 1408300 -23.01169 -23.01169 0.047438598 0.030152134 0.12564132 -0.013477657 -23.01169 0 1408400 -23.01169 -23.01169 0.0010683152 0.0010111887 0.0012954194 0.00089833735 -23.01169 0 1408500 -23.01169 -23.01169 9.6880081e-05 0.0005580923 7.8135508e-05 -0.00034558757 -23.01169 0 1408600 -23.01169 -23.01169 -1.445296e-05 2.9874481e-05 0.00030617829 -0.00037941165 -23.01169 0 1408700 -23.01169 -23.01169 -4.6766663e-05 0.00010901814 -4.7777786e-05 -0.00020154034 -23.01169 0 1408800 -23.01169 -23.01169 5.1136779e-05 0.00012778179 0.00016821704 -0.00014258848 -23.01169 0 1408900 -23.01169 -23.01169 5.2784914e-08 1.1147775e-07 -9.1087171e-09 5.5985705e-08 -23.01169 0 1409000 -23.01169 -23.01169 9.4457449e-10 -3.7617712e-07 2.6609221e-09 3.7634992e-07 -23.01169 0 1409052 -23.01169 -23.01169 2.6865141e-07 2.7715188e-07 1.3986946e-07 3.8893288e-07 -23.01169 0 Loop time of 1.61849 on 1 procs for 1033 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 = -23.0112790126 -23.0116902325 -23.0116902325 Force two-norm initial, final = 0.128594 5.47098e-10 Force max component initial, final = 0.116111 4.02537e-10 Final line search alpha, max atom move = 1 4.02537e-10 Iterations, force evaluations = 1033 2063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3563 | 1.3563 | 1.3563 | 0.0 | 83.80 Neigh | 0.042269 | 0.042269 | 0.042269 | 0.0 | 2.61 Comm | 0.05264 | 0.05264 | 0.05264 | 0.0 | 3.25 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.07 Other | | 0.166 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59797 ave 59797 max 59797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59797 Ave neighs/atom = 515.491 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 : 1409052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409052 -23.005274 -23.005274 32.96073 -17.073689 25.481477 90.474404 -23.005274 0 1409100 -23.005525 -23.005525 -1.4783854 -6.5294622 0.10992991 1.984376 -23.005525 0 1409200 -23.005538 -23.005538 -0.33401949 -0.4095379 -0.57030717 -0.02221341 -23.005538 0 1409300 -23.005538 -23.005538 -0.035008227 0.023268544 -0.032360959 -0.095932264 -23.005538 0 1409400 -23.005538 -23.005538 -0.006423598 -0.0090931851 0.0056123132 -0.015789922 -23.005538 0 1409500 -23.005538 -23.005538 -5.9540401e-05 -0.00036764551 0.0002279209 -3.88966e-05 -23.005538 0 1409600 -23.005538 -23.005538 -2.1723956e-06 -3.9899683e-06 -6.8003501e-06 4.2731316e-06 -23.005538 0 1409700 -23.005538 -23.005538 -2.3183463e-05 -1.9870527e-05 -2.3889696e-05 -2.5790166e-05 -23.005538 0 1409765 -23.005538 -23.005538 3.9213407e-08 6.2192513e-08 7.0518709e-09 4.8395838e-08 -23.005538 0 Loop time of 1.03741 on 1 procs for 713 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.005273875 -23.0055379537 -23.0055379537 Force two-norm initial, final = 0.102785 3.97415e-10 Force max component initial, final = 0.0936649 8.28068e-11 Final line search alpha, max atom move = 0.5 4.14034e-11 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8735 | 0.8735 | 0.8735 | 0.0 | 84.20 Neigh | 0.024187 | 0.024187 | 0.024187 | 0.0 | 2.33 Comm | 0.036884 | 0.036884 | 0.036884 | 0.0 | 3.56 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.07 Other | | 0.1019 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 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 : 1409765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409765 -23.001094 -23.001094 21.966501 -13.032938 16.500418 62.432025 -23.001094 0 1409800 -23.00121 -23.00121 -0.50190143 0.87930729 -4.4953869 2.1103753 -23.00121 0 1409900 -23.001223 -23.001223 0.10306474 0.20681158 0.058492904 0.043889735 -23.001223 0 1410000 -23.001223 -23.001223 0.017233269 0.016907121 0.0046854736 0.030107212 -23.001223 0 1410100 -23.001223 -23.001223 -0.0016513833 -0.0028655501 0.0044300036 -0.0065186033 -23.001223 0 1410200 -23.001223 -23.001223 0.00017883453 0.00041015502 0.00021729831 -9.0949743e-05 -23.001223 0 1410300 -23.001223 -23.001223 4.2194311e-07 3.473054e-06 -2.0855722e-06 -1.2165251e-07 -23.001223 0 1410392 -23.001223 -23.001223 3.022881e-08 2.2757365e-08 3.0332466e-08 3.7596598e-08 -23.001223 0 Loop time of 1.01142 on 1 procs for 627 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 = -23.0010938721 -23.0012227784 -23.0012227784 Force two-norm initial, final = 0.0709295 6.77839e-11 Force max component initial, final = 0.0646468 3.89297e-11 Final line search alpha, max atom move = 1 3.89297e-11 Iterations, force evaluations = 627 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8438 | 0.8438 | 0.8438 | 0.0 | 83.43 Neigh | 0.024615 | 0.024615 | 0.024615 | 0.0 | 2.43 Comm | 0.036483 | 0.036483 | 0.036483 | 0.0 | 3.61 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.07 Other | | 0.1057 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 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 : 1410392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410392 -22.998829 -22.998829 11.332545 -7.1482782 7.8849813 33.260931 -22.998829 0 1410400 -22.998856 -22.998856 -8.4855194 -1.2713908 -12.755421 -11.429746 -22.998856 0 1410500 -22.998867 -22.998867 0.45001416 0.71511854 -0.46069349 1.0956174 -22.998867 0 1410600 -22.998867 -22.998867 0.51248968 0.71375457 0.13573861 0.68797587 -22.998867 0 1410700 -22.998868 -22.998868 -0.0045397954 0.0029889767 -0.013378727 -0.0032296359 -22.998868 0 1410800 -22.998868 -22.998868 0.00011921777 -0.00011532264 0.00021921254 0.0002537634 -22.998868 0 1410900 -22.998868 -22.998868 1.9792023e-06 2.9049918e-06 -1.6376602e-06 4.6702754e-06 -22.998868 0 1411000 -22.998868 -22.998868 2.2266327e-06 5.0313757e-06 2.9111411e-06 -1.2626187e-06 -22.998868 0 1411100 -22.998868 -22.998868 1.0737729e-09 -8.8117798e-09 1.6569004e-08 -4.5359056e-09 -22.998868 0 1411115 -22.998868 -22.998868 -3.3056576e-09 -7.7799079e-09 -5.6718031e-09 3.5347382e-09 -22.998868 0 Loop time of 1.05542 on 1 procs for 723 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 = -22.9988293573 -22.9988675561 -22.9988675561 Force two-norm initial, final = 0.0376714 1.13691e-11 Force max component initial, final = 0.0344457 8.05776e-12 Final line search alpha, max atom move = 1 8.05776e-12 Iterations, force evaluations = 723 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90218 | 0.90218 | 0.90218 | 0.0 | 85.48 Neigh | 0.0055697 | 0.0055697 | 0.0055697 | 0.0 | 0.53 Comm | 0.037223 | 0.037223 | 0.037223 | 0.0 | 3.53 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.07 Other | | 0.1094 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 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 : 1411115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411115 -22.998509 -22.998509 1.8937874 -1.0472243 1.3936546 5.334932 -22.998509 0 1411200 -22.99851 -22.99851 -0.00052574914 0.019369293 0.021660836 -0.042607377 -22.99851 0 1411300 -22.99851 -22.99851 -0.035936585 -0.027358073 -0.045323924 -0.035127757 -22.99851 0 1411400 -22.99851 -22.99851 -0.00061639057 -0.001007511 -0.00065393331 -0.00018772736 -22.99851 0 1411470 -22.99851 -22.99851 2.3991108e-06 -4.6925873e-05 7.4033367e-05 -1.9910162e-05 -22.99851 0 Loop time of 0.581936 on 1 procs for 355 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.998509153 -22.9985101477 -22.9985101477 Force two-norm initial, final = 0.00605311 1.19648e-06 Force max component initial, final = 0.00552537 2.24176e-07 Final line search alpha, max atom move = 0.5 1.12088e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5091 | 0.5091 | 0.5091 | 0.0 | 87.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018256 | 0.018256 | 0.018256 | 0.0 | 3.14 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.06 Other | | 0.05417 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411470 -23.000141 -23.000141 -7.7109362 4.1736012 -4.6848882 -22.621522 -23.000141 0 1411500 -23.000158 -23.000158 0.75739941 0.24272399 0.45177148 1.5777027 -23.000158 0 1411600 -23.000159 -23.000159 0.0040152409 0.069822516 -0.015594284 -0.04218251 -23.000159 0 1411700 -23.000159 -23.000159 0.0006758383 0.0007401101 -0.0021053619 0.0033927667 -23.000159 0 1411800 -23.000159 -23.000159 5.5036274e-05 0.00049790937 4.152217e-05 -0.00037432272 -23.000159 0 1411900 -23.000159 -23.000159 -1.5863215e-06 -2.5099987e-05 2.7633017e-05 -7.2919942e-06 -23.000159 0 1412000 -23.000159 -23.000159 -8.5027721e-08 -3.8060149e-08 -1.3419586e-07 -8.2827158e-08 -23.000159 0 1412099 -23.000159 -23.000159 -1.1669746e-09 -2.8175402e-10 -4.0016843e-09 7.825146e-10 -23.000159 0 Loop time of 0.984825 on 1 procs for 629 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 = -23.0001409622 -23.0001585882 -23.0001585882 Force two-norm initial, final = 0.0252994 4.40834e-12 Force max component initial, final = 0.0234293 4.14438e-12 Final line search alpha, max atom move = 1 4.14438e-12 Iterations, force evaluations = 629 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84705 | 0.84705 | 0.84705 | 0.0 | 86.01 Neigh | 0.010935 | 0.010935 | 0.010935 | 0.0 | 1.11 Comm | 0.032667 | 0.032667 | 0.032667 | 0.0 | 3.32 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.07 Other | | 0.09338 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 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 : 1412099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412099 -23.00371 -23.00371 -17.258815 11.000658 -13.077229 -49.699873 -23.00371 0 1412100 -23.003715 -23.003715 8.4494598 15.7069 7.3374339 2.3040449 -23.003715 0 1412200 -23.003795 -23.003795 -2.2076477 -1.1878535 -2.7523171 -2.6827725 -23.003795 0 1412300 -23.003796 -23.003796 -0.19878203 -0.34689102 -0.52838891 0.27893384 -23.003796 0 1412400 -23.003796 -23.003796 0.29381348 0.22811114 0.26446462 0.38886467 -23.003796 0 1412500 -23.003796 -23.003796 -0.041719238 -0.046084425 -0.03628081 -0.04279248 -23.003796 0 1412600 -23.003796 -23.003796 -0.00012284839 6.6962891e-05 0.00051226334 -0.0009477714 -23.003796 0 1412700 -23.003796 -23.003796 1.7467353e-07 1.1635725e-06 7.1933621e-07 -1.3588882e-06 -23.003796 0 1412800 -23.003796 -23.003796 1.009887e-08 1.6066282e-08 5.2459458e-09 8.9843826e-09 -23.003796 0 1412900 -23.003796 -23.003796 -3.189952e-09 -3.8726159e-10 -8.7273953e-09 -4.5519921e-10 -23.003796 0 1412960 -23.003796 -23.003796 6.7908374e-10 -1.2679627e-10 3.203843e-10 1.8436632e-09 -23.003796 0 Loop time of 1.39006 on 1 procs for 861 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 = -23.0037101035 -23.0037963623 -23.0037963623 Force two-norm initial, final = 0.0565436 2.05133e-12 Force max component initial, final = 0.051472 1.90943e-12 Final line search alpha, max atom move = 1 1.90943e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1855 | 1.1855 | 1.1855 | 0.0 | 85.29 Neigh | 0.0088215 | 0.0088215 | 0.0088215 | 0.0 | 0.63 Comm | 0.060138 | 0.060138 | 0.060138 | 0.0 | 4.33 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.06 Other | | 0.1345 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 1412960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412960 -23.009132 -23.009132 -26.410694 15.080437 -19.834694 -74.477825 -23.009132 0 1413000 -23.009317 -23.009317 0.45000805 -6.2923572 -1.9689351 9.6113165 -23.009317 0 1413100 -23.00933 -23.00933 0.14346073 0.2017174 0.089547959 0.13911684 -23.00933 0 1413200 -23.00933 -23.00933 -0.0015784271 -0.0023150987 -0.0020737138 -0.00034646892 -23.00933 0 1413300 -23.00933 -23.00933 -4.9985391e-05 -6.7350704e-05 0.00019842982 -0.00028103529 -23.00933 0 1413315 -23.00933 -23.00933 -6.1093768e-07 7.5185525e-06 1.3236436e-06 -1.0675009e-05 -23.00933 0 Loop time of 0.708893 on 1 procs for 355 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0091318613 -23.0093297068 -23.0093297068 Force two-norm initial, final = 0.0845305 1.6308e-07 Force max component initial, final = 0.0771245 3.38039e-08 Final line search alpha, max atom move = 0.5 1.6902e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51249 | 0.51249 | 0.51249 | 0.0 | 72.30 Neigh | 0.030943 | 0.030943 | 0.030943 | 0.0 | 4.37 Comm | 0.046314 | 0.046314 | 0.046314 | 0.0 | 6.53 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.016512 | 0.016512 | 0.016512 | 0.0 | 2.33 Other | | 0.1025 | | | 14.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 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 : 1413315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413315 -23.01622 -23.01622 -33.962416 20.464473 -26.671381 -95.680341 -23.01622 0 1413400 -23.016554 -23.016554 0.22401107 0.1916718 0.20157436 0.27878703 -23.016554 0 1413500 -23.016554 -23.016554 -0.38116052 -0.44320586 -0.0030509247 -0.69722477 -23.016554 0 1413600 -23.016555 -23.016555 -0.021195596 -0.027556631 -0.0050242173 -0.031005941 -23.016555 0 1413700 -23.016555 -23.016555 -2.6510156e-05 -0.00014253058 0.00010199011 -3.8989997e-05 -23.016555 0 1413734 -23.016555 -23.016555 0.00079306151 0.0033540591 0.0011586333 -0.0021335079 -23.016555 0 Loop time of 0.765314 on 1 procs for 419 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 = -23.0162204346 -23.0165545502 -23.0165545502 Force two-norm initial, final = 0.109142 4.88456e-06 Force max component initial, final = 0.0990629 3.4716e-06 Final line search alpha, max atom move = 1 3.4716e-06 Iterations, force evaluations = 419 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65557 | 0.65557 | 0.65557 | 0.0 | 85.66 Neigh | 0.019233 | 0.019233 | 0.019233 | 0.0 | 2.51 Comm | 0.023376 | 0.023376 | 0.023376 | 0.0 | 3.05 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.06 Other | | 0.06658 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 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 : 1413734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413734 -23.024643 -23.024643 -39.726716 25.523721 -33.385652 -111.31822 -23.024643 0 1413800 -23.025097 -23.025097 0.3491508 0.59854124 0.78090838 -0.33199723 -23.025097 0 1413900 -23.025104 -23.025104 -0.004031005 0.12355215 -0.12656696 -0.0090782017 -23.025104 0 1414000 -23.025104 -23.025104 -0.016452991 -0.033342775 -0.076865092 0.060848892 -23.025104 0 1414100 -23.025104 -23.025104 -0.0027464513 -0.013397801 0.015575629 -0.010417182 -23.025104 0 1414200 -23.025104 -23.025104 -0.0038958833 -0.0058352077 -0.002183171 -0.0036692712 -23.025104 0 1414300 -23.025104 -23.025104 4.9633652e-05 -0.001231708 -0.0003024797 0.0016830886 -23.025104 0 1414400 -23.025104 -23.025104 5.0662824e-05 5.3101994e-05 4.8504381e-05 5.0382097e-05 -23.025104 0 1414437 -23.025104 -23.025104 -1.1542081e-05 -2.1113487e-05 -8.0388776e-06 -5.4738788e-06 -23.025104 0 Loop time of 1.05425 on 1 procs for 703 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 = -23.0246430828 -23.0251043614 -23.0251043614 Force two-norm initial, final = 0.128009 2.92095e-08 Force max component initial, final = 0.115227 2.18469e-08 Final line search alpha, max atom move = 1 2.18469e-08 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89286 | 0.89286 | 0.89286 | 0.0 | 84.69 Neigh | 0.018753 | 0.018753 | 0.018753 | 0.0 | 1.78 Comm | 0.036417 | 0.036417 | 0.036417 | 0.0 | 3.45 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.07 Other | | 0.1053 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 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 : 1414437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414437 -23.033756 -23.033756 -42.588934 31.192424 -39.408231 -119.551 -23.033756 0 1414500 -23.034272 -23.034272 0.32551314 -0.71063151 0.57221758 1.1149534 -23.034272 0 1414600 -23.034286 -23.034286 -0.14796096 0.088999118 0.2437629 -0.7766449 -23.034286 0 1414700 -23.034286 -23.034286 -0.10271724 0.59665884 -0.15191391 -0.75289665 -23.034286 0 1414800 -23.034287 -23.034287 -0.14138495 -0.83362311 0.71121698 -0.30174873 -23.034287 0 1414900 -23.034287 -23.034287 0.013568043 0.029656352 0.0012589689 0.009788808 -23.034287 0 1415000 -23.034287 -23.034287 1.4228163e-06 -2.9644806e-06 1.0978182e-06 6.1351112e-06 -23.034287 0 1415100 -23.034287 -23.034287 1.300716e-06 -1.2353611e-07 2.3344514e-06 1.6912327e-06 -23.034287 0 1415160 -23.034287 -23.034287 1.2278953e-07 9.7739056e-08 1.0673973e-07 1.6388979e-07 -23.034287 0 Loop time of 1.1328 on 1 procs for 723 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 = -23.0337557938 -23.0342868006 -23.0342868006 Force two-norm initial, final = 0.139273 2.26429e-10 Force max component initial, final = 0.123717 1.6961e-10 Final line search alpha, max atom move = 1 1.6961e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93911 | 0.93911 | 0.93911 | 0.0 | 82.90 Neigh | 0.038877 | 0.038877 | 0.038877 | 0.0 | 3.43 Comm | 0.040662 | 0.040662 | 0.040662 | 0.0 | 3.59 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.07 Other | | 0.1132 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 1415160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415160 -23.042449 -23.042449 -39.765922 36.934778 -44.335574 -111.89697 -23.042449 0 1415200 -23.042881 -23.042881 -2.646324 2.1916681 -4.8290775 -5.3015626 -23.042881 0 1415300 -23.042918 -23.042918 1.8846558 2.4291042 -1.1087906 4.3336537 -23.042918 0 1415400 -23.042922 -23.042922 0.56799877 0.54735625 0.295749 0.86089106 -23.042922 0 1415500 -23.042922 -23.042922 0.044281158 0.041576805 0.084585763 0.0066809055 -23.042922 0 1415511 -23.042922 -23.042922 -0.009649144 -0.014360157 -0.0038561063 -0.010731169 -23.042922 0 Loop time of 0.572563 on 1 procs for 351 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 = -23.0424491731 -23.0429217281 -23.0429217281 Force two-norm initial, final = 0.134899 2.08452e-05 Force max component initial, final = 0.115764 1.48498e-05 Final line search alpha, max atom move = 1 1.48498e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46374 | 0.46374 | 0.46374 | 0.0 | 80.99 Neigh | 0.030638 | 0.030638 | 0.030638 | 0.0 | 5.35 Comm | 0.020954 | 0.020954 | 0.020954 | 0.0 | 3.66 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.07 Other | | 0.05676 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 1415511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415511 -23.049019 -23.049019 -28.740526 42.584801 -46.857658 -81.948721 -23.049019 0 1415600 -23.049284 -23.049284 0.55153276 0.51348347 0.78483044 0.35628438 -23.049284 0 1415700 -23.049284 -23.049284 0.15724665 0.26992985 0.10743959 0.094370504 -23.049284 0 1415800 -23.049284 -23.049284 0.12364193 0.1614765 0.3261838 -0.1167345 -23.049284 0 1415900 -23.049285 -23.049285 -0.00049299258 -0.016577277 0.035027015 -0.019928716 -23.049285 0 1416000 -23.049285 -23.049285 -7.9727777e-05 -3.0523552e-05 -0.00011605361 -9.2606168e-05 -23.049285 0 1416100 -23.049285 -23.049285 -1.0245273e-08 -2.5955113e-07 4.3697068e-08 1.8511824e-07 -23.049285 0 1416200 -23.049285 -23.049285 -2.4317664e-09 1.7474349e-09 3.2995249e-09 -1.2342259e-08 -23.049285 0 1416276 -23.049285 -23.049285 9.2165671e-10 1.3235336e-11 2.9670044e-09 -2.1526955e-10 -23.049285 0 Loop time of 1.16386 on 1 procs for 765 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 = -23.0490192037 -23.049284519 -23.049284519 Force two-norm initial, final = 0.110292 3.16543e-12 Force max component initial, final = 0.0847594 3.06873e-12 Final line search alpha, max atom move = 1 3.06873e-12 Iterations, force evaluations = 765 1529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98315 | 0.98315 | 0.98315 | 0.0 | 84.47 Neigh | 0.017927 | 0.017927 | 0.017927 | 0.0 | 1.54 Comm | 0.041594 | 0.041594 | 0.041594 | 0.0 | 3.57 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.07 Other | | 0.1202 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 1416276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416276 -23.051295 -23.051295 -8.337188 46.730795 -45.605231 -26.137128 -23.051295 0 1416300 -23.051331 -23.051331 0.89101083 -2.0414505 -0.72464809 5.4391311 -23.051331 0 1416400 -23.051334 -23.051334 -0.27066842 -0.24908714 -0.29513924 -0.26777889 -23.051334 0 1416500 -23.051334 -23.051334 -0.058909388 -0.04735696 -0.065413879 -0.063957324 -23.051334 0 1416600 -23.051334 -23.051334 -0.0032391752 -0.001570105 -0.0043752255 -0.0037721952 -23.051334 0 1416690 -23.051334 -23.051334 -3.7830109e-05 -0.00017978415 -5.2414107e-05 0.00011870793 -23.051334 0 Loop time of 0.616725 on 1 procs for 414 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 = -23.0512953874 -23.0513337016 -23.0513337016 Force two-norm initial, final = 0.073284 2.30237e-07 Force max component initial, final = 0.0483249 1.85867e-07 Final line search alpha, max atom move = 1 1.85867e-07 Iterations, force evaluations = 414 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52712 | 0.52712 | 0.52712 | 0.0 | 85.47 Neigh | 0.0038471 | 0.0038471 | 0.0038471 | 0.0 | 0.62 Comm | 0.021934 | 0.021934 | 0.021934 | 0.0 | 3.56 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.07 Other | | 0.06329 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 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 : 1416690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416690 -23.047386 -23.047386 19.873619 47.874018 -40.454536 52.201375 -23.047386 0 1416700 -23.047466 -23.047466 -0.31811804 9.9828563 -10.856087 -0.081123849 -23.047466 0 1416800 -23.047486 -23.047486 -0.025840049 0.049935132 0.23064022 -0.3580955 -23.047486 0 1416900 -23.047486 -23.047486 0.015284336 0.00057188877 -0.00018095465 0.045462073 -23.047486 0 1417000 -23.047486 -23.047486 0.0090376137 0.017644046 0.014193903 -0.0047251082 -23.047486 0 1417100 -23.047486 -23.047486 -0.010076846 -0.0026793464 0.0010724434 -0.028623636 -23.047486 0 1417200 -23.047486 -23.047486 0.00056872304 0.001817626 0.0022685416 -0.0023799984 -23.047486 0 1417212 -23.047486 -23.047486 0.00019890587 -0.00042492832 -0.00066466031 0.0016863063 -23.047486 0 Loop time of 0.769098 on 1 procs for 522 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 = -23.0473863568 -23.0474856745 -23.0474856745 Force two-norm initial, final = 0.0859164 2.01663e-06 Force max component initial, final = 0.0539794 1.7437e-06 Final line search alpha, max atom move = 1 1.7437e-06 Iterations, force evaluations = 522 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65616 | 0.65616 | 0.65616 | 0.0 | 85.32 Neigh | 0.006695 | 0.006695 | 0.006695 | 0.0 | 0.87 Comm | 0.027261 | 0.027261 | 0.027261 | 0.0 | 3.54 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.07 Other | | 0.07829 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 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 : 1417212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417212 -23.036886 -23.036886 50.505956 43.644593 -31.585321 139.4586 -23.036886 0 1417300 -23.037535 -23.037535 0.86546107 0.74894794 0.3513708 1.4960645 -23.037535 0 1417400 -23.037541 -23.037541 -0.13546563 -0.26112198 -0.087959902 -0.057315004 -23.037541 0 1417500 -23.037541 -23.037541 0.029251723 0.01216377 0.039375671 0.036215728 -23.037541 0 1417600 -23.037541 -23.037541 -0.00064712191 -0.0003429358 -0.0005016587 -0.0010967712 -23.037541 0 1417700 -23.037541 -23.037541 -3.4482249e-06 -3.5329324e-06 -3.8025754e-06 -3.0091669e-06 -23.037541 0 1417800 -23.037541 -23.037541 -1.9081476e-07 -1.4977199e-07 -1.7329115e-07 -2.4938114e-07 -23.037541 0 1417900 -23.037541 -23.037541 -5.0654774e-09 -4.9639291e-09 -5.072986e-09 -5.159517e-09 -23.037541 0 1417938 -23.037541 -23.037541 -1.5780771e-10 1.8700052e-10 -4.4440304e-10 -2.160206e-10 -23.037541 0 Loop time of 1.10503 on 1 procs for 726 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 = -23.0368858096 -23.0375414234 -23.0375414234 Force two-norm initial, final = 0.161011 8.89157e-13 Force max component initial, final = 0.144225 4.5978e-13 Final line search alpha, max atom move = 1 4.5978e-13 Iterations, force evaluations = 726 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92675 | 0.92675 | 0.92675 | 0.0 | 83.87 Neigh | 0.027568 | 0.027568 | 0.027568 | 0.0 | 2.49 Comm | 0.039757 | 0.039757 | 0.039757 | 0.0 | 3.60 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.07 Other | | 0.11 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 1417938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417938 -23.021386 -23.021386 77.11253 34.963831 -21.106729 217.48049 -23.021386 0 1418000 -23.022847 -23.022847 -5.1333994 -0.94189788 -9.87241 -4.5858903 -23.022847 0 1418100 -23.022881 -23.022881 -0.10391886 -0.10136085 -0.1165324 -0.093863341 -23.022881 0 1418200 -23.022881 -23.022881 -0.41172721 -0.51721838 -0.24711998 -0.47084326 -23.022881 0 1418300 -23.022881 -23.022881 -0.099625008 -0.1986439 0.003067287 -0.10329841 -23.022881 0 1418400 -23.022881 -23.022881 0.00041655863 0.0013880145 0.0027003355 -0.0028386741 -23.022881 0 1418500 -23.022881 -23.022881 -7.6602769e-06 3.924041e-06 -4.8281088e-05 2.1376216e-05 -23.022881 0 1418512 -23.022881 -23.022881 0.0001511221 -0.00022640199 -0.0001192332 0.00079900149 -23.022881 0 Loop time of 0.91938 on 1 procs for 574 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 = -23.0213861602 -23.0228808238 -23.0228808238 Force two-norm initial, final = 0.239216 8.7698e-07 Force max component initial, final = 0.224977 8.2646e-07 Final line search alpha, max atom move = 1 8.2646e-07 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75764 | 0.75764 | 0.75764 | 0.0 | 82.41 Neigh | 0.03544 | 0.03544 | 0.03544 | 0.0 | 3.85 Comm | 0.033198 | 0.033198 | 0.033198 | 0.0 | 3.61 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.07 Other | | 0.09228 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 1418512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418512 -23.003513 -23.003513 93.531824 22.940193 -12.068964 269.72424 -23.003513 0 1418600 -23.00566 -23.00566 -1.1033405 -5.4519312 1.6716832 0.47022641 -23.00566 0 1418700 -23.005677 -23.005677 0.061309412 -0.25143359 -0.08610042 0.52146225 -23.005677 0 1418800 -23.005677 -23.005677 0.15181897 0.080434824 0.17810635 0.19691572 -23.005677 0 1418900 -23.005677 -23.005677 -0.04015023 0.05004216 -0.14150097 -0.028991875 -23.005677 0 1419000 -23.005677 -23.005677 6.7454754e-05 0.00015756982 4.1404203e-05 3.3902416e-06 -23.005677 0 1419100 -23.005677 -23.005677 -7.9647584e-07 -1.9799409e-06 -1.365924e-07 -2.7289421e-07 -23.005677 0 1419200 -23.005677 -23.005677 -4.9440386e-07 -6.565783e-07 -4.4637964e-07 -3.8025364e-07 -23.005677 0 1419300 -23.005677 -23.005677 1.1070919e-07 2.8543115e-07 -3.0402786e-09 4.9736688e-08 -23.005677 0 1419400 -23.005677 -23.005677 1.0195315e-08 4.3903414e-08 4.7146399e-08 -6.0463869e-08 -23.005677 0 1419435 -23.005677 -23.005677 -3.6634513e-09 2.5315766e-09 4.3875052e-09 -1.7909436e-08 -23.005677 0 Loop time of 1.47433 on 1 procs for 923 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 = -23.0035125741 -23.0056773975 -23.0056773975 Force two-norm initial, final = 0.292889 3.7654e-11 Force max component initial, final = 0.279143 1.8533e-11 Final line search alpha, max atom move = 1 1.8533e-11 Iterations, force evaluations = 923 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2382 | 1.2382 | 1.2382 | 0.0 | 83.99 Neigh | 0.043326 | 0.043326 | 0.043326 | 0.0 | 2.94 Comm | 0.050868 | 0.050868 | 0.050868 | 0.0 | 3.45 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.06 Other | | 0.1407 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 37 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 : 1419435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419435 -22.985455 -22.985455 97.467616 9.947634 -5.5351828 287.9904 -22.985455 0 1419500 -22.987804 -22.987804 6.2586781 6.9179361 19.996641 -8.1385433 -22.987804 0 1419600 -22.987864 -22.987864 -0.034359672 -0.0737719 -0.21258169 0.18327458 -22.987864 0 1419700 -22.987865 -22.987865 0.28207834 0.77138391 0.47976845 -0.40491734 -22.987865 0 1419800 -22.987865 -22.987865 -0.002030191 -0.005773483 -0.013957854 0.013640764 -22.987865 0 1419900 -22.987865 -22.987865 0.0057591218 0.0042278737 0.0057641815 0.0072853102 -22.987865 0 1420000 -22.987865 -22.987865 8.4928584e-05 0.00012475652 0.00018940236 -5.9373131e-05 -22.987865 0 1420100 -22.987865 -22.987865 6.3926519e-07 -1.0906046e-06 -6.0449699e-07 3.6128972e-06 -22.987865 0 1420127 -22.987865 -22.987865 -6.9607408e-07 -8.0024351e-07 -1.1012738e-07 -1.1778513e-06 -22.987865 0 Loop time of 1.26822 on 1 procs for 692 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 = -22.9854554876 -22.9878652541 -22.9878652541 Force two-norm initial, final = 0.311555 1.87799e-09 Force max component initial, final = 0.298206 1.21954e-09 Final line search alpha, max atom move = 1 1.21954e-09 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0504 | 1.0504 | 1.0504 | 0.0 | 82.82 Neigh | 0.037256 | 0.037256 | 0.037256 | 0.0 | 2.94 Comm | 0.038551 | 0.038551 | 0.038551 | 0.0 | 3.04 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.06 Other | | 0.1412 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 37 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 : 1420127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420127 -22.968521 -22.968521 94.040062 0.01440431 -1.6416515 283.74743 -22.968521 0 1420200 -22.970767 -22.970767 -3.0898809 -3.8821618 3.0776813 -8.4651621 -22.970767 0 1420300 -22.970816 -22.970816 0.44715773 0.22692605 1.7663659 -0.65181877 -22.970816 0 1420400 -22.970817 -22.970817 0.073483198 0.80343504 -0.40338947 -0.17959597 -22.970817 0 1420500 -22.970817 -22.970817 -0.28324982 -0.11388727 -0.22679145 -0.50907074 -22.970817 0 1420600 -22.970818 -22.970818 -0.0014615661 0.0069031458 -0.0040998371 -0.007188007 -22.970818 0 1420700 -22.970818 -22.970818 -0.00042272847 -0.00026856634 -0.00054154158 -0.00045807748 -22.970818 0 1420800 -22.970818 -22.970818 -4.0187578e-06 -1.2279058e-05 -5.3013953e-07 7.5292394e-07 -22.970818 0 1420833 -22.970818 -22.970818 -5.7861153e-09 2.4163453e-07 -6.9784947e-08 -1.8920793e-07 -22.970818 0 Loop time of 1.15466 on 1 procs for 706 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9685209174 -22.9708175505 -22.9708175505 Force two-norm initial, final = 0.30656 8.54833e-09 Force max component initial, final = 0.293985 1.97325e-09 Final line search alpha, max atom move = 0.5 9.86626e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95332 | 0.95332 | 0.95332 | 0.0 | 82.56 Neigh | 0.052164 | 0.052164 | 0.052164 | 0.0 | 4.52 Comm | 0.040164 | 0.040164 | 0.040164 | 0.0 | 3.48 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.06 Other | | 0.1081 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 47 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 : 1420833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420833 -22.953298 -22.953298 86.586638 -5.6387419 0.11717681 265.28148 -22.953298 0 1420900 -22.955224 -22.955224 2.1068561 8.0500428 -12.65061 10.921135 -22.955224 0 1421000 -22.955281 -22.955281 0.015112722 -0.077613523 0.28947804 -0.16652635 -22.955281 0 1421100 -22.955281 -22.955281 -0.16899961 -0.46830922 -0.025473765 -0.013215836 -22.955281 0 1421200 -22.955281 -22.955281 0.057295893 0.10452004 0.01392969 0.053437946 -22.955281 0 1421251 -22.955281 -22.955281 3.510602e-05 3.1184585e-06 3.7085023e-05 6.5114579e-05 -22.955281 0 Loop time of 0.746778 on 1 procs for 418 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9532984257 -22.95528145 -22.95528145 Force two-norm initial, final = 0.286429 7.50442e-07 Force max component initial, final = 0.275014 1.67254e-07 Final line search alpha, max atom move = 0.5 8.3627e-08 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59231 | 0.59231 | 0.59231 | 0.0 | 79.32 Neigh | 0.043719 | 0.043719 | 0.043719 | 0.0 | 5.85 Comm | 0.042521 | 0.042521 | 0.042521 | 0.0 | 5.69 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.06 Other | | 0.06767 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59614 ave 59614 max 59614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59614 Ave neighs/atom = 513.914 Neighbor list builds = 41 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 : 1421251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421251 -22.940011 -22.940011 77.51707 -8.6385105 1.394253 239.79547 -22.940011 0 1421300 -22.941569 -22.941569 -3.5531446 -1.6529348 -3.3048531 -5.7016459 -22.941569 0 1421400 -22.941613 -22.941613 -0.12772234 -0.11336905 -0.1182638 -0.15153417 -22.941613 0 1421500 -22.941613 -22.941613 -0.15409533 -0.17922918 -0.12845631 -0.15460051 -22.941613 0 1421600 -22.941613 -22.941613 -0.0060228847 -0.026777498 -0.018888802 0.027597645 -22.941613 0 1421700 -22.941613 -22.941613 0.00023732389 -0.00015814816 0.00046553108 0.00040458875 -22.941613 0 1421800 -22.941613 -22.941613 0.0017090222 0.0001234562 0.001582349 0.0034212615 -22.941613 0 1421900 -22.941613 -22.941613 -0.00027822649 -0.00024096938 -0.0008164929 0.00022278281 -22.941613 0 1422000 -22.941613 -22.941613 2.7433626e-06 1.3608994e-05 -3.5977317e-06 -1.7811741e-06 -22.941613 0 1422100 -22.941613 -22.941613 -1.3136937e-05 -2.9744678e-05 -5.1273756e-05 4.1607623e-05 -22.941613 0 1422200 -22.941613 -22.941613 -1.2829873e-05 -2.2375306e-05 -1.7934833e-05 1.8205196e-06 -22.941613 0 1422300 -22.941613 -22.941613 -1.619811e-05 -1.4885403e-05 -2.1437246e-05 -1.227168e-05 -22.941613 0 1422308 -22.941613 -22.941613 -4.6877911e-09 -3.3896283e-08 7.0896092e-08 -5.1063182e-08 -22.941613 0 Loop time of 1.76518 on 1 procs for 1057 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9400111665 -22.9416129871 -22.9416129871 Force two-norm initial, final = 0.258717 6.30775e-09 Force max component initial, final = 0.248733 1.39144e-09 Final line search alpha, max atom move = 0.5 6.9572e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4917 | 1.4917 | 1.4917 | 0.0 | 84.51 Neigh | 0.034816 | 0.034816 | 0.034816 | 0.0 | 1.97 Comm | 0.073825 | 0.073825 | 0.073825 | 0.0 | 4.18 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0010893 | 0.0010893 | 0.0010893 | 0.0 | 0.06 Other | | 0.1635 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59582 ave 59582 max 59582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59582 Ave neighs/atom = 513.638 Neighbor list builds = 33 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 : 1422308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422308 -22.928722 -22.928722 65.720948 -11.379743 2.3033371 206.23925 -22.928722 0 1422400 -22.929913 -22.929913 3.3670653 3.5113338 4.2982657 2.2915964 -22.929913 0 1422500 -22.929924 -22.929924 -0.044333235 -0.062543449 -0.073543725 0.0030874699 -22.929924 0 1422600 -22.929924 -22.929924 -0.035433351 -0.07884863 0.011892536 -0.039343959 -22.929924 0 1422700 -22.929924 -22.929924 -0.0031494825 -0.014735359 -0.0037533949 0.0090403066 -22.929924 0 1422782 -22.929924 -22.929924 -0.0010989885 -0.00069950271 -0.0033460536 0.00074859084 -22.929924 0 Loop time of 0.765604 on 1 procs for 474 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 = -22.9287219966 -22.9299244721 -22.9299244721 Force two-norm initial, final = 0.222719 4.38339e-06 Force max component initial, final = 0.214038 3.47401e-06 Final line search alpha, max atom move = 1 3.47401e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62909 | 0.62909 | 0.62909 | 0.0 | 82.17 Neigh | 0.034508 | 0.034508 | 0.034508 | 0.0 | 4.51 Comm | 0.027444 | 0.027444 | 0.027444 | 0.0 | 3.58 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.06 Other | | 0.07398 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 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 : 1422782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422782 -22.919325 -22.919325 54.50837 -12.161962 2.493831 173.19324 -22.919325 0 1422800 -22.920071 -22.920071 -20.811447 -8.0341758 -50.548804 -3.8513612 -22.920071 0 1422900 -22.920182 -22.920182 -0.32107782 -0.50218894 -0.23829139 -0.22275312 -22.920182 0 1423000 -22.920182 -22.920182 -0.032682387 0.056543771 -0.25914873 0.1045578 -22.920182 0 1423100 -22.920182 -22.920182 0.019779534 0.00768379 0.064976805 -0.013321993 -22.920182 0 1423200 -22.920182 -22.920182 0.0034209814 0.0069396104 -0.0075173523 0.010840686 -22.920182 0 1423300 -22.920182 -22.920182 -0.0043577329 -0.002937771 -0.00054360578 -0.009591822 -22.920182 0 1423400 -22.920182 -22.920182 0.0083957472 0.0039673579 0.0059194066 0.015300477 -22.920182 0 1423500 -22.920182 -22.920182 -0.00015886844 0.0050173245 -0.0088282498 0.00333432 -22.920182 0 1423600 -22.920182 -22.920182 0.00062471013 0.0005128493 0.00082495681 0.00053632427 -22.920182 0 1423700 -22.920182 -22.920182 8.9295526e-08 -1.381301e-07 3.808696e-07 2.5147078e-08 -22.920182 0 1423776 -22.920182 -22.920182 2.0870263e-09 2.4087312e-08 2.5515486e-09 -2.0377781e-08 -22.920182 0 Loop time of 2.28952 on 1 procs for 994 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 = -22.9193252757 -22.9201818301 -22.9201818301 Force two-norm initial, final = 0.187145 3.30971e-11 Force max component initial, final = 0.179825 2.50207e-11 Final line search alpha, max atom move = 1 2.50207e-11 Iterations, force evaluations = 994 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9245 | 1.9245 | 1.9245 | 0.0 | 84.06 Neigh | 0.024916 | 0.024916 | 0.024916 | 0.0 | 1.09 Comm | 0.090567 | 0.090567 | 0.090567 | 0.0 | 3.96 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 0.05 Other | | 0.2482 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 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 : 1423776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423776 -22.911744 -22.911744 44.182364 -10.714183 2.3125544 140.94872 -22.911744 0 1423800 -22.912267 -22.912267 5.0045359 9.511929 -0.24351247 5.7451912 -22.912267 0 1423900 -22.912317 -22.912317 -0.038661158 -0.016037477 -0.026329606 -0.073616391 -22.912317 0 1424000 -22.912318 -22.912318 -0.19546991 -0.32697749 -0.25911646 -0.00031578516 -22.912318 0 1424100 -22.912318 -22.912318 -0.056924445 0.027108157 -0.0076693324 -0.19021216 -22.912318 0 1424200 -22.912318 -22.912318 -0.0024431853 -0.0073187062 -0.029640132 0.029629282 -22.912318 0 1424222 -22.912318 -22.912318 -0.015744275 -0.018139563 -0.0089463732 -0.020146888 -22.912318 0 Loop time of 0.652978 on 1 procs for 446 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 = -22.9117444746 -22.9123175724 -22.9123175724 Force two-norm initial, final = 0.152289 2.974e-05 Force max component initial, final = 0.146404 2.09268e-05 Final line search alpha, max atom move = 1 2.09268e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54759 | 0.54759 | 0.54759 | 0.0 | 83.86 Neigh | 0.017284 | 0.017284 | 0.017284 | 0.0 | 2.65 Comm | 0.023268 | 0.023268 | 0.023268 | 0.0 | 3.56 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.07 Other | | 0.06427 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 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 : 1424222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424222 -22.905901 -22.905901 32.329877 -10.884603 0.54601429 107.32822 -22.905901 0 1424300 -22.90624 -22.90624 0.43025207 1.1259699 0.19769196 -0.032905669 -22.90624 0 1424400 -22.906243 -22.906243 -0.097199621 0.068990286 -0.16618783 -0.19440132 -22.906243 0 1424500 -22.906243 -22.906243 -0.026191655 0.031623166 -0.046333394 -0.063864737 -22.906243 0 1424600 -22.906243 -22.906243 -0.0015093017 0.00068403604 -0.0025308692 -0.002681072 -22.906243 0 1424689 -22.906243 -22.906243 -0.00024867396 -0.00016669919 -0.00050110044 -7.8222245e-05 -22.906243 0 Loop time of 0.745675 on 1 procs for 467 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9059008654 -22.9062429969 -22.9062429969 Force two-norm initial, final = 0.116263 1.60204e-06 Force max component initial, final = 0.111519 5.20787e-07 Final line search alpha, max atom move = 0.5 2.60394e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63402 | 0.63402 | 0.63402 | 0.0 | 85.03 Neigh | 0.011656 | 0.011656 | 0.011656 | 0.0 | 1.56 Comm | 0.028836 | 0.028836 | 0.028836 | 0.0 | 3.87 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.06 Other | | 0.07058 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59516 ave 59516 max 59516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59516 Ave neighs/atom = 513.069 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 : 1424689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424689 -22.901711 -22.901711 23.889948 -6.7586091 0.81811361 77.610339 -22.901711 0 1424700 -22.901854 -22.901854 -3.9364785 -1.3321205 -5.1655322 -5.3117827 -22.901854 0 1424800 -22.901888 -22.901888 -0.89855547 -0.89257345 -0.93988713 -0.86320581 -22.901888 0 1424900 -22.90189 -22.90189 0.52540973 0.69472969 0.54401293 0.33748656 -22.90189 0 1425000 -22.90189 -22.90189 0.11217073 0.32183394 0.22520872 -0.21053046 -22.90189 0 1425100 -22.90189 -22.90189 0.000518355 0.0032387128 -0.0021160274 0.00043237962 -22.90189 0 1425200 -22.90189 -22.90189 8.2629358e-06 -4.0858792e-05 -8.2046952e-05 0.00014769455 -22.90189 0 1425300 -22.90189 -22.90189 4.3373019e-07 -7.6721445e-07 1.6463686e-06 4.2203641e-07 -22.90189 0 1425394 -22.90189 -22.90189 -7.3874275e-09 -5.8987331e-09 -8.454586e-09 -7.8089633e-09 -22.90189 0 Loop time of 1.09619 on 1 procs for 705 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 = -22.9017110316 -22.9018903369 -22.9018903369 Force two-norm initial, final = 0.0839111 1.44052e-11 Force max component initial, final = 0.0806615 8.78848e-12 Final line search alpha, max atom move = 1 8.78848e-12 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91917 | 0.91917 | 0.91917 | 0.0 | 83.85 Neigh | 0.022503 | 0.022503 | 0.022503 | 0.0 | 2.05 Comm | 0.039381 | 0.039381 | 0.039381 | 0.0 | 3.59 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.07 Other | | 0.1142 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59524 ave 59524 max 59524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59524 Ave neighs/atom = 513.138 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 : 1425394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425394 -22.899112 -22.899112 14.646748 -4.877048 0.79416686 48.023126 -22.899112 0 1425400 -22.899157 -22.899157 -1.244627 -0.73577671 2.3459877 -5.344092 -22.899157 0 1425500 -22.899181 -22.899181 0.1578992 -0.17557401 0.47010482 0.17916679 -22.899181 0 1425600 -22.899182 -22.899182 0.072268738 -0.10431423 0.21879044 0.10233 -22.899182 0 1425700 -22.899182 -22.899182 0.0054827147 0.031566624 -0.029528953 0.014410473 -22.899182 0 1425800 -22.899182 -22.899182 -0.0036879485 -0.00423357 -0.0030994606 -0.0037308149 -22.899182 0 1425900 -22.899182 -22.899182 -3.5348469e-06 7.9703743e-07 3.2085406e-05 -4.3486984e-05 -22.899182 0 1426000 -22.899182 -22.899182 9.7422837e-07 7.5336982e-06 -3.2178884e-06 -1.3931246e-06 -22.899182 0 1426064 -22.899182 -22.899182 1.509374e-07 1.9835524e-07 1.2118555e-07 1.332714e-07 -22.899182 0 Loop time of 1.02864 on 1 procs for 670 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 = -22.8991122481 -22.8991818848 -22.8991818848 Force two-norm initial, final = 0.0519757 2.79472e-10 Force max component initial, final = 0.0499205 2.06219e-10 Final line search alpha, max atom move = 1 2.06219e-10 Iterations, force evaluations = 670 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87186 | 0.87186 | 0.87186 | 0.0 | 84.76 Neigh | 0.010315 | 0.010315 | 0.010315 | 0.0 | 1.00 Comm | 0.037181 | 0.037181 | 0.037181 | 0.0 | 3.61 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.07 Other | | 0.1084 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59522 ave 59522 max 59522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59522 Ave neighs/atom = 513.121 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 : 1426064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426064 -22.898077 -22.898077 5.9327541 -1.5537887 0.60819732 18.743854 -22.898077 0 1426100 -22.898087 -22.898087 0.67945899 0.61861045 2.3184021 -0.89863559 -22.898087 0 1426200 -22.898088 -22.898088 0.047316377 0.10038029 0.019165803 0.022403037 -22.898088 0 1426300 -22.898088 -22.898088 0.059085148 0.13144354 -0.051220509 0.097032408 -22.898088 0 1426400 -22.898088 -22.898088 -0.00095289531 -0.019786742 0.0058786369 0.011049419 -22.898088 0 1426419 -22.898088 -22.898088 -1.2066323e-05 -0.0001252199 8.4228221e-05 4.7927069e-06 -22.898088 0 Loop time of 0.546401 on 1 procs for 355 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.8980768246 -22.8980880642 -22.8980880642 Force two-norm initial, final = 0.0202998 1.44468e-06 Force max component initial, final = 0.0194868 4.31607e-07 Final line search alpha, max atom move = 0.5 2.15803e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46217 | 0.46217 | 0.46217 | 0.0 | 84.59 Neigh | 0.0059059 | 0.0059059 | 0.0059059 | 0.0 | 1.08 Comm | 0.019729 | 0.019729 | 0.019729 | 0.0 | 3.61 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.07 Other | | 0.05808 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 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 : 1426419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426419 -22.898595 -22.898595 -1.7880871 2.0560075 0.19292485 -7.6131935 -22.898595 0 1426500 -22.898598 -22.898598 0.024794177 0.026453722 -0.028538793 0.076467601 -22.898598 0 1426600 -22.898598 -22.898598 -0.0056434408 -0.0086505509 -0.0032153603 -0.0050644112 -22.898598 0 1426700 -22.898598 -22.898598 -1.6806832e-05 -0.00016841186 0.0002384847 -0.00012049333 -22.898598 0 1426774 -22.898598 -22.898598 6.7064915e-09 -2.2372064e-07 1.1194086e-08 2.3264602e-07 -22.898598 0 Loop time of 0.516509 on 1 procs for 355 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 = -22.898595488 -22.898597603 -22.898597603 Force two-norm initial, final = 0.00853982 5.0376e-09 Force max component initial, final = 0.00791532 1.25915e-09 Final line search alpha, max atom move = 0.5 6.29574e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44079 | 0.44079 | 0.44079 | 0.0 | 85.34 Neigh | 0.0018821 | 0.0018821 | 0.0018821 | 0.0 | 0.36 Comm | 0.018692 | 0.018692 | 0.018692 | 0.0 | 3.62 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.07 Other | | 0.05474 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59544 ave 59544 max 59544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59544 Ave neighs/atom = 513.31 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426774 -22.900663 -22.900663 -11.433304 2.6269902 -0.98899024 -35.937912 -22.900663 0 1426800 -22.900701 -22.900701 -1.1682791 -2.0449349 -1.7916754 0.33177288 -22.900701 0 1426900 -22.900704 -22.900704 0.44826233 0.78127682 0.76798334 -0.20447317 -22.900704 0 1427000 -22.900704 -22.900704 -0.29528206 -0.42320334 -0.45508262 -0.0075602102 -22.900704 0 1427100 -22.900704 -22.900704 -0.11508539 -0.16882698 0.00058496297 -0.17701414 -22.900704 0 1427200 -22.900704 -22.900704 0.071201131 0.12215605 0.085104201 0.0063431402 -22.900704 0 1427300 -22.900704 -22.900704 0.012130945 -0.016024103 0.010486113 0.041930824 -22.900704 0 1427400 -22.900704 -22.900704 -0.00029955015 0.0039501893 -0.0044240955 -0.00042474421 -22.900704 0 1427480 -22.900704 -22.900704 -5.170295e-07 -8.7480791e-06 3.9991537e-06 3.1978369e-06 -22.900704 0 Loop time of 1.08132 on 1 procs for 706 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9006628401 -22.900703915 -22.900703915 Force two-norm initial, final = 0.0388105 4.00055e-07 Force max component initial, final = 0.0373635 9.12439e-08 Final line search alpha, max atom move = 0.5 4.56219e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91749 | 0.91749 | 0.91749 | 0.0 | 84.85 Neigh | 0.0055301 | 0.0055301 | 0.0055301 | 0.0 | 0.51 Comm | 0.045196 | 0.045196 | 0.045196 | 0.0 | 4.18 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.07 Other | | 0.1122 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59552 ave 59552 max 59552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59552 Ave neighs/atom = 513.379 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 : 1427480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427480 -22.904307 -22.904307 -19.161342 5.9307312 -0.97400586 -62.440752 -22.904307 0 1427500 -22.904416 -22.904416 -13.562592 -2.9425468 -18.24581 -19.499418 -22.904416 0 1427600 -22.904433 -22.904433 -1.0170111 -0.52422181 -0.27922662 -2.247585 -22.904433 0 1427700 -22.904433 -22.904433 -0.12405876 0.099730059 0.1750497 -0.64695605 -22.904433 0 1427800 -22.904434 -22.904434 -0.089029146 0.10979262 0.099454943 -0.476335 -22.904434 0 1427900 -22.904434 -22.904434 0.0017057422 -0.060844299 -0.01829624 0.084257765 -22.904434 0 1428000 -22.904434 -22.904434 0.00054735023 -0.024576323 0.019907667 0.0063107068 -22.904434 0 1428100 -22.904434 -22.904434 -3.126904e-05 -0.0007680658 0.00048746797 0.00018679071 -22.904434 0 1428186 -22.904434 -22.904434 -4.3758826e-06 -7.3875465e-06 -3.019866e-06 -2.7202352e-06 -22.904434 0 Loop time of 1.07216 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 = linesearch alpha is zero Energy initial, next-to-last, final = -22.9043071708 -22.904433702 -22.904433702 Force two-norm initial, final = 0.0675371 3.01272e-07 Force max component initial, final = 0.0649114 7.0171e-08 Final line search alpha, max atom move = 0.5 3.50855e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90564 | 0.90564 | 0.90564 | 0.0 | 84.47 Neigh | 0.014424 | 0.014424 | 0.014424 | 0.0 | 1.35 Comm | 0.038451 | 0.038451 | 0.038451 | 0.0 | 3.59 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.07 Other | | 0.1128 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59536 ave 59536 max 59536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59536 Ave neighs/atom = 513.241 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 : 1428186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428186 -22.909588 -22.909588 -27.212245 7.3457615 -0.59523729 -88.387258 -22.909588 0 1428200 -22.909798 -22.909798 -5.2938656 -5.3228816 -27.559074 17.000359 -22.909798 0 1428300 -22.909847 -22.909847 0.050869931 -0.43095697 0.020552704 0.56301406 -22.909847 0 1428400 -22.909848 -22.909848 -0.062995708 -0.044988974 -0.032407438 -0.11159071 -22.909848 0 1428500 -22.909848 -22.909848 0.04386939 0.062756231 0.022953405 0.045898533 -22.909848 0 1428600 -22.909848 -22.909848 0.033209577 0.027940944 0.030454082 0.041233707 -22.909848 0 1428700 -22.909848 -22.909848 0.0097449677 0.0051701926 0.0048649728 0.019199738 -22.909848 0 1428800 -22.909848 -22.909848 0.003644037 0.0001921144 -0.00070591746 0.011445914 -22.909848 0 1428900 -22.909848 -22.909848 0.001059436 0.0010244976 0.0010100606 0.0011437497 -22.909848 0 1429000 -22.909848 -22.909848 -4.7806654e-05 -5.7164473e-05 -4.1350744e-05 -4.4904745e-05 -22.909848 0 1429100 -22.909848 -22.909848 -3.8701579e-06 -3.0314383e-06 -3.7711405e-06 -4.8078949e-06 -22.909848 0 1429140 -22.909848 -22.909848 -1.4187607e-07 -4.2834944e-07 -3.2386267e-07 3.2658389e-07 -22.909848 0 Loop time of 1.46517 on 1 procs for 954 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 = -22.9095881088 -22.9098475447 -22.9098475447 Force two-norm initial, final = 0.0955239 6.55189e-10 Force max component initial, final = 0.0918697 4.45115e-10 Final line search alpha, max atom move = 1 4.45115e-10 Iterations, force evaluations = 954 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2286 | 1.2286 | 1.2286 | 0.0 | 83.85 Neigh | 0.034962 | 0.034962 | 0.034962 | 0.0 | 2.39 Comm | 0.051744 | 0.051744 | 0.051744 | 0.0 | 3.53 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.07 Other | | 0.1486 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 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 : 1429140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429140 -22.916578 -22.916578 -35.619758 8.9811546 -2.0213443 -113.81908 -22.916578 0 1429200 -22.917007 -22.917007 -1.948878 -2.1726593 -1.8167801 -1.8571945 -22.917007 0 1429300 -22.917021 -22.917021 -0.017097311 0.062234085 -0.13534846 0.021822441 -22.917021 0 1429400 -22.917021 -22.917021 0.026826304 -0.10136251 0.13685321 0.044988208 -22.917021 0 1429500 -22.917021 -22.917021 -0.0017889817 -0.068715411 0.04819129 0.015157176 -22.917021 0 1429600 -22.917021 -22.917021 -0.0027017806 -0.0013235051 -0.0043286852 -0.0024531514 -22.917021 0 1429640 -22.917021 -22.917021 -1.7054939e-05 1.5162713e-06 4.3477103e-05 -9.615819e-05 -22.917021 0 Loop time of 0.751502 on 1 procs for 500 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 = -22.9165781326 -22.917020672 -22.917020672 Force two-norm initial, final = 0.123027 1.48729e-07 Force max component initial, final = 0.118276 9.99231e-08 Final line search alpha, max atom move = 1 9.99231e-08 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62895 | 0.62895 | 0.62895 | 0.0 | 83.69 Neigh | 0.017656 | 0.017656 | 0.017656 | 0.0 | 2.35 Comm | 0.027287 | 0.027287 | 0.027287 | 0.0 | 3.63 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.07 Other | | 0.07695 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59432 ave 59432 max 59432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59432 Ave neighs/atom = 512.345 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 : 1429640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429640 -22.925367 -22.925367 -43.689862 9.791436 -1.9943812 -138.86664 -22.925367 0 1429700 -22.926018 -22.926018 4.4786438 9.2399824 -14.829099 19.025048 -22.926018 0 1429800 -22.926038 -22.926038 0.46775855 0.20173176 0.73907577 0.46246812 -22.926038 0 1429900 -22.926039 -22.926039 0.0042187964 0.091364891 -0.075463498 -0.0032450035 -22.926039 0 1430000 -22.926039 -22.926039 3.3236473e-05 3.2091167e-05 3.35039e-05 3.4114354e-05 -22.926039 0 1430023 -22.926039 -22.926039 3.7565489e-08 6.3431193e-07 4.0945309e-07 -9.3106855e-07 -22.926039 0 Loop time of 0.573533 on 1 procs for 383 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9253670309 -22.9260385598 -22.9260385598 Force two-norm initial, final = 0.150042 4.71265e-08 Force max component initial, final = 0.14426 1.25737e-08 Final line search alpha, max atom move = 0.5 6.28684e-09 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46049 | 0.46049 | 0.46049 | 0.0 | 80.29 Neigh | 0.036707 | 0.036707 | 0.036707 | 0.0 | 6.40 Comm | 0.02131 | 0.02131 | 0.02131 | 0.0 | 3.72 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.07 Other | | 0.05455 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59480 ave 59480 max 59480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59480 Ave neighs/atom = 512.759 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 : 1430023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430023 -22.936025 -22.936025 -52.222777 9.3495977 -2.0375951 -163.98033 -22.936025 0 1430100 -22.936948 -22.936948 4.7449516 7.1727033 1.4996641 5.5624874 -22.936948 0 1430200 -22.936976 -22.936976 -0.75817793 -0.91053407 -0.17149131 -1.1925084 -22.936976 0 1430300 -22.936976 -22.936976 0.47369692 1.356429 -0.088765294 0.15342709 -22.936976 0 1430400 -22.936977 -22.936977 0.00086899174 -0.0064919592 -0.0016263665 0.010725301 -22.936977 0 1430482 -22.936977 -22.936977 0.00051524572 0.0016852604 0.0010161067 -0.0011556299 -22.936977 0 Loop time of 0.727664 on 1 procs for 459 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 = -22.9360254223 -22.9369765899 -22.9369765899 Force two-norm initial, final = 0.177018 2.71189e-06 Force max component initial, final = 0.170287 1.74922e-06 Final line search alpha, max atom move = 1 1.74922e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58383 | 0.58383 | 0.58383 | 0.0 | 80.23 Neigh | 0.042818 | 0.042818 | 0.042818 | 0.0 | 5.88 Comm | 0.027498 | 0.027498 | 0.027498 | 0.0 | 3.78 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.06 Other | | 0.07295 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59541 ave 59541 max 59541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59541 Ave neighs/atom = 513.284 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 : 1430482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430482 -22.948609 -22.948609 -60.535492 8.104802 -2.6036999 -187.10758 -22.948609 0 1430500 -22.949675 -22.949675 5.9426111 -0.52633279 18.385159 -0.03099311 -22.949675 0 1430600 -22.949869 -22.949869 -1.0466044 -0.3866751 -1.8853635 -0.86777465 -22.949869 0 1430700 -22.949876 -22.949876 -0.41749475 -0.14194725 -0.68477861 -0.42575838 -22.949876 0 1430800 -22.949876 -22.949876 -0.012271887 -0.030133184 0.048397491 -0.055079969 -22.949876 0 1430856 -22.949876 -22.949876 -0.00091779676 -0.0010261076 -0.00072483843 -0.0010024442 -22.949876 0 Loop time of 0.590315 on 1 procs for 374 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9486088546 -22.9498758259 -22.9498758259 Force two-norm initial, final = 0.201917 2.61263e-06 Force max component initial, final = 0.194218 1.0645e-06 Final line search alpha, max atom move = 0.5 5.32249e-07 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46513 | 0.46513 | 0.46513 | 0.0 | 78.79 Neigh | 0.045158 | 0.045158 | 0.045158 | 0.0 | 7.65 Comm | 0.022328 | 0.022328 | 0.022328 | 0.0 | 3.78 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.06 Other | | 0.05721 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 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 : 1430856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430856 -22.963109 -22.963109 -67.941455 5.7779404 -0.90887486 -208.69343 -22.963109 0 1430900 -22.964626 -22.964626 5.412103 4.5222167 5.9738235 5.7402688 -22.964626 0 1431000 -22.964704 -22.964704 -0.9456984 -0.27497326 -0.36868556 -2.1934364 -22.964704 0 1431100 -22.964705 -22.964705 0.18293423 0.25067368 0.32324152 -0.025112515 -22.964705 0 1431200 -22.964706 -22.964706 -0.010179229 -0.075744561 0.051688455 -0.0064815802 -22.964706 0 1431300 -22.964706 -22.964706 -0.02042724 -0.027970038 0.0044104317 -0.037722113 -22.964706 0 1431400 -22.964706 -22.964706 -5.3772892e-05 -0.00017787612 -2.7841181e-05 4.4398623e-05 -22.964706 0 Loop time of 1.7428 on 1 procs for 544 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 = -22.9631091572 -22.9647055438 -22.9647055438 Force two-norm initial, final = 0.225067 1.97631e-07 Force max component initial, final = 0.216516 1.84426e-07 Final line search alpha, max atom move = 1 1.84426e-07 Iterations, force evaluations = 544 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4668 | 1.4668 | 1.4668 | 0.0 | 84.16 Neigh | 0.052367 | 0.052367 | 0.052367 | 0.0 | 3.00 Comm | 0.060311 | 0.060311 | 0.060311 | 0.0 | 3.46 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.04 Other | | 0.1626 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 1431400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431400 -22.979333 -22.979333 -73.703583 1.786332 0.14294093 -223.04002 -22.979333 0 1431500 -22.981213 -22.981213 -1.0442038 -0.93154033 -2.555388 0.35431681 -22.981213 0 1431600 -22.981219 -22.981219 0.087968637 1.0594296 -0.63547688 -0.16004684 -22.981219 0 1431700 -22.981219 -22.981219 0.0028843886 0.0076415757 0.0025085529 -0.0014969629 -22.981219 0 1431800 -22.981219 -22.981219 -0.0034454974 -0.0057576911 -0.0040523388 -0.00052646219 -22.981219 0 1431900 -22.981219 -22.981219 -0.0053831648 -0.0049606581 -0.0083028767 -0.0028859595 -22.981219 0 1432000 -22.981219 -22.981219 -0.0014345064 -0.001188529 -0.0010089798 -0.0021060103 -22.981219 0 1432100 -22.981219 -22.981219 -0.00080860702 -0.00072678462 -0.0027234002 0.0010243637 -22.981219 0 1432170 -22.981219 -22.981219 -0.00022463122 -0.00015435528 -0.00028961031 -0.00022992807 -22.981219 0 Loop time of 1.21545 on 1 procs for 770 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 = -22.9793329601 -22.9812192222 -22.9812192222 Force two-norm initial, final = 0.240677 5.41068e-07 Force max component initial, final = 0.231273 3.00143e-07 Final line search alpha, max atom move = 1 3.00143e-07 Iterations, force evaluations = 770 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97997 | 0.97997 | 0.97997 | 0.0 | 80.63 Neigh | 0.071378 | 0.071378 | 0.071378 | 0.0 | 5.87 Comm | 0.044649 | 0.044649 | 0.044649 | 0.0 | 3.67 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.06 Other | | 0.1185 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 1432170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432170 -22.996772 -22.996772 -76.975937 -5.1177246 3.6237642 -229.43385 -22.996772 0 1432200 -22.998614 -22.998614 5.9788701 -4.9019959 17.166674 5.6719326 -22.998614 0 1432300 -22.998808 -22.998808 11.54129 10.800038 11.082021 12.741811 -22.998808 0 1432400 -22.998816 -22.998816 0.083298907 -0.78060832 0.97813315 0.052371887 -22.998816 0 1432500 -22.998816 -22.998816 0.0022431537 0.012603098 -0.00010896581 -0.0057646707 -22.998816 0 1432600 -22.998816 -22.998816 0.00033124889 0.0011425536 0.0012208233 -0.0013696301 -22.998816 0 1432700 -22.998816 -22.998816 -3.7357238e-05 -0.00045515221 -0.00025266418 0.00059574467 -22.998816 0 1432800 -22.998816 -22.998816 -2.5346373e-05 2.3542579e-05 6.7932323e-05 -0.00016751402 -22.998816 0 1432877 -22.998816 -22.998816 -5.803327e-07 1.2532277e-06 -2.3206125e-06 -6.7361329e-07 -22.998816 0 Loop time of 1.24216 on 1 procs for 707 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9967720119 -22.9988162186 -22.9988162186 Force two-norm initial, final = 0.247874 4.51506e-08 Force max component initial, final = 0.237763 1.06632e-08 Final line search alpha, max atom move = 0.5 5.33158e-09 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0184 | 1.0184 | 1.0184 | 0.0 | 81.99 Neigh | 0.0692 | 0.0692 | 0.0692 | 0.0 | 5.57 Comm | 0.042086 | 0.042086 | 0.042086 | 0.0 | 3.39 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.06 Other | | 0.1115 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 68 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432877 -23.014411 -23.014411 -76.594146 -14.176978 7.7417828 -223.34724 -23.014411 0 1432900 -23.016153 -23.016153 12.759622 45.234029 -33.842596 26.887434 -23.016153 0 1433000 -23.01638 -23.01638 -0.046883887 0.0030989895 0.052996446 -0.1967471 -23.01638 0 1433100 -23.016381 -23.016381 0.06636514 0.025037474 0.21351559 -0.039457647 -23.016381 0 1433200 -23.016381 -23.016381 0.0027789455 0.0085682597 -0.013754257 0.013522834 -23.016381 0 1433300 -23.016381 -23.016381 0.0010121125 0.0012707425 0.0015586835 0.0002069115 -23.016381 0 1433400 -23.016381 -23.016381 0.00019723954 0.00019531131 -0.00037267633 0.00076908363 -23.016381 0 1433462 -23.016381 -23.016381 -4.130594e-05 -8.0275422e-05 -0.00012769856 8.405616e-05 -23.016381 0 Loop time of 0.93791 on 1 procs for 585 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 = -23.0144109864 -23.0163809244 -23.0163809244 Force two-norm initial, final = 0.241963 2.59603e-07 Force max component initial, final = 0.23132 1.32186e-07 Final line search alpha, max atom move = 1 1.32186e-07 Iterations, force evaluations = 585 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75454 | 0.75454 | 0.75454 | 0.0 | 80.45 Neigh | 0.052707 | 0.052707 | 0.052707 | 0.0 | 5.62 Comm | 0.035586 | 0.035586 | 0.035586 | 0.0 | 3.79 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.07 Other | | 0.0943 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 53 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 : 1433462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433462 -23.030627 -23.030627 -69.749162 -24.572684 14.713136 -199.38794 -23.030627 0 1433500 -23.032101 -23.032101 -7.5843519 -42.108451 -6.1722626 25.527657 -23.032101 0 1433600 -23.032181 -23.032181 -0.042922194 -1.0130681 0.26692356 0.61737794 -23.032181 0 1433700 -23.032184 -23.032184 -0.1389168 -0.70094672 0.70798269 -0.42378636 -23.032184 0 1433800 -23.032184 -23.032184 -0.2659754 -0.82415355 -0.46263671 0.48886407 -23.032184 0 1433900 -23.032185 -23.032185 0.00017374316 -0.0041035033 -0.0011749869 0.0057997196 -23.032185 0 1434000 -23.032185 -23.032185 -1.1686682e-05 -7.0723854e-05 -5.6500225e-06 4.1313829e-05 -23.032185 0 1434028 -23.032185 -23.032185 2.1566706e-05 3.0446976e-05 3.0608622e-05 3.6445196e-06 -23.032185 0 Loop time of 1.07931 on 1 procs for 566 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0306265163 -23.0321847083 -23.0321847083 Force two-norm initial, final = 0.217559 9.31802e-08 Force max component initial, final = 0.20639 3.16672e-08 Final line search alpha, max atom move = 0.5 1.58336e-08 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83793 | 0.83793 | 0.83793 | 0.0 | 77.64 Neigh | 0.11202 | 0.11202 | 0.11202 | 0.0 | 10.38 Comm | 0.041399 | 0.041399 | 0.041399 | 0.0 | 3.84 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.06 Other | | 0.08714 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 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 : 1434028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434028 -23.043183 -23.043183 -53.092862 -34.558224 23.724289 -148.44465 -23.043183 0 1434100 -23.044032 -23.044032 -10.370842 -23.610271 2.9551089 -10.457364 -23.044032 0 1434200 -23.04405 -23.04405 0.26911713 1.4463913 0.059187277 -0.69822719 -23.04405 0 1434300 -23.04405 -23.04405 0.072493243 0.24097562 0.36419496 -0.38769085 -23.04405 0 1434400 -23.04405 -23.04405 0.011379683 0.12617655 0.077720559 -0.16975807 -23.04405 0 1434500 -23.04405 -23.04405 0.0070845756 0.022778957 0.0071881659 -0.0087133956 -23.04405 0 1434558 -23.04405 -23.04405 0.0014356624 0.00050806246 0.00040752454 0.0033914001 -23.04405 0 Loop time of 0.922729 on 1 procs for 530 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 = -23.0431830242 -23.0440503089 -23.0440503089 Force two-norm initial, final = 0.166441 6.79437e-06 Force max component initial, final = 0.153584 3.50912e-06 Final line search alpha, max atom move = 1 3.50912e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75301 | 0.75301 | 0.75301 | 0.0 | 81.61 Neigh | 0.048513 | 0.048513 | 0.048513 | 0.0 | 5.26 Comm | 0.028325 | 0.028325 | 0.028325 | 0.0 | 3.07 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.06 Other | | 0.09222 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59858 ave 59858 max 59858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59858 Ave neighs/atom = 516.017 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 : 1434558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434558 -23.04996 -23.04996 -29.54782 -44.811316 34.703595 -78.535738 -23.04996 0 1434600 -23.050187 -23.050187 -0.5526129 -0.35910472 -0.90484818 -0.39388582 -23.050187 0 1434700 -23.050198 -23.050198 -0.043215407 -0.043778797 0.017846694 -0.10371412 -23.050198 0 1434800 -23.050198 -23.050198 -0.047551868 -0.028223607 -0.044641049 -0.069790947 -23.050198 0 1434900 -23.050198 -23.050198 -0.00087049004 -7.1690016e-05 -0.0032308873 0.00069110716 -23.050198 0 1434925 -23.050198 -23.050198 6.0760438e-05 1.26841e-05 9.5574547e-05 7.4022666e-05 -23.050198 0 Loop time of 0.560849 on 1 procs for 367 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0499602519 -23.0501981547 -23.0501981547 Force two-norm initial, final = 0.10325 6.31527e-07 Force max component initial, final = 0.081227 1.41933e-07 Final line search alpha, max atom move = 0.5 7.09663e-08 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46646 | 0.46646 | 0.46646 | 0.0 | 83.17 Neigh | 0.015453 | 0.015453 | 0.015453 | 0.0 | 2.76 Comm | 0.020412 | 0.020412 | 0.020412 | 0.0 | 3.64 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.07 Other | | 0.05803 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59850 ave 59850 max 59850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59850 Ave neighs/atom = 515.948 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 : 1434925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434925 -23.050207 -23.050207 -2.5542962 -49.162014 44.419027 -2.9199006 -23.050207 0 1435000 -23.050216 -23.050216 -0.00059062659 -0.0019055596 0.0017390954 -0.0016054156 -23.050216 0 1435100 -23.050216 -23.050216 -2.2387466e-06 -1.0569291e-05 -2.159599e-06 6.0126501e-06 -23.050216 0 1435200 -23.050216 -23.050216 7.4165234e-07 7.0230769e-07 8.7775979e-07 6.4488953e-07 -23.050216 0 1435300 -23.050216 -23.050216 -4.116252e-09 -5.6919749e-09 -5.9106463e-09 -7.461349e-10 -23.050216 0 1435367 -23.050216 -23.050216 -3.5810311e-10 9.2638745e-10 -1.4229483e-09 -5.7774844e-10 -23.050216 0 Loop time of 0.64802 on 1 procs for 442 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 = -23.0502065107 -23.0502164025 -23.0502164025 Force two-norm initial, final = 0.0685823 2.75459e-12 Force max component initial, final = 0.0508376 1.47113e-12 Final line search alpha, max atom move = 1 1.47113e-12 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55705 | 0.55705 | 0.55705 | 0.0 | 85.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023417 | 0.023417 | 0.023417 | 0.0 | 3.61 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.07 Other | | 0.06702 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435367 -23.045066 -23.045066 24.545906 -46.929049 50.74451 69.822258 -23.045066 0 1435400 -23.045229 -23.045229 12.154018 9.6812935 8.740812 18.039949 -23.045229 0 1435500 -23.045243 -23.045243 -0.33092416 -0.25933231 0.30994507 -1.0433852 -23.045243 0 1435600 -23.045245 -23.045245 0.029430202 0.046763822 -3.6569198e-05 0.041563353 -23.045245 0 1435700 -23.045245 -23.045245 0.010464806 -0.018235448 0.0063040926 0.043325772 -23.045245 0 1435800 -23.045245 -23.045245 -0.0079342688 0.0096849312 -0.010264831 -0.023222906 -23.045245 0 1435900 -23.045245 -23.045245 0.0017983921 0.0024944648 0.0017508894 0.0011498223 -23.045245 0 1436000 -23.045245 -23.045245 3.4205936e-05 -3.609147e-05 3.4768255e-05 0.00010394102 -23.045245 0 1436100 -23.045245 -23.045245 3.1611182e-06 3.1107193e-06 -2.110827e-05 2.7480906e-05 -23.045245 0 1436129 -23.045245 -23.045245 -1.9152313e-06 -3.1802891e-06 -2.9159227e-06 3.5051804e-07 -23.045245 0 Loop time of 1.76079 on 1 procs for 762 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 = -23.0450657982 -23.045244747 -23.045244747 Force two-norm initial, final = 0.104026 1.06107e-08 Force max component initial, final = 0.072201 3.28986e-09 Final line search alpha, max atom move = 1 3.28986e-09 Iterations, force evaluations = 762 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4962 | 1.4962 | 1.4962 | 0.0 | 84.97 Neigh | 0.014639 | 0.014639 | 0.014639 | 0.0 | 0.83 Comm | 0.060739 | 0.060739 | 0.060739 | 0.0 | 3.45 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.05 Other | | 0.1881 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 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 : 1436129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436129 -23.052364 -23.052364 -35.250095 -7.0455203 -3.1103664 -95.5944 -23.052364 0 1436200 -23.052706 -23.052706 -0.13395095 -4.5311426 1.4523933 2.6768964 -23.052706 0 1436300 -23.052708 -23.052708 0.3259511 0.74425745 0.63354185 -0.39994599 -23.052708 0 1436400 -23.052708 -23.052708 0.066285053 0.05691294 0.13452145 0.0074207694 -23.052708 0 1436500 -23.052708 -23.052708 0.028053551 0.13322726 -0.057748946 0.0086823421 -23.052708 0 1436600 -23.052708 -23.052708 4.4702388e-05 -0.00011281935 -7.6173669e-05 0.00032310018 -23.052708 0 1436700 -23.052708 -23.052708 8.7057981e-06 1.6115068e-05 -1.6503604e-06 1.1652687e-05 -23.052708 0 1436800 -23.052708 -23.052708 2.9250805e-09 -1.3701715e-08 1.2829142e-08 9.6478145e-09 -23.052708 0 1436851 -23.052708 -23.052708 1.4123198e-09 5.7191651e-09 -1.8380533e-09 3.5584765e-10 -23.052708 0 Loop time of 1.62476 on 1 procs for 722 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 = -23.0523643896 -23.0527084948 -23.0527084948 Force two-norm initial, final = 0.103708 6.3312e-12 Force max component initial, final = 0.0988651 5.91351e-12 Final line search alpha, max atom move = 1 5.91351e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3261 | 1.3261 | 1.3261 | 0.0 | 81.62 Neigh | 0.067491 | 0.067491 | 0.067491 | 0.0 | 4.15 Comm | 0.086882 | 0.086882 | 0.086882 | 0.0 | 5.35 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.05 Other | | 0.1434 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59882 ave 59882 max 59882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59882 Ave neighs/atom = 516.224 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 : 1436851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436851 -23.045393 -23.045393 34.256409 -47.856374 55.059812 95.565788 -23.045393 0 1436900 -23.045707 -23.045707 1.0249978 1.3121503 1.3319176 0.4309255 -23.045707 0 1437000 -23.045723 -23.045723 -0.25087484 -0.2819847 -0.24900063 -0.22163919 -23.045723 0 1437100 -23.045723 -23.045723 0.064301601 -0.021194113 0.069954913 0.144144 -23.045723 0 1437200 -23.045723 -23.045723 -0.016218698 -0.026707194 -0.022703325 0.00075442531 -23.045723 0 1437300 -23.045723 -23.045723 -0.0012092982 -0.00089772903 -0.00097245096 -0.0017577147 -23.045723 0 1437400 -23.045723 -23.045723 -6.5798469e-05 -3.0788262e-05 -2.1914226e-05 -0.00014469292 -23.045723 0 1437411 -23.045723 -23.045723 7.656573e-05 4.6918137e-05 6.8323126e-05 0.00011445593 -23.045723 0 Loop time of 1.56956 on 1 procs for 560 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 = -23.045393393 -23.0457233489 -23.0457233489 Force two-norm initial, final = 0.128166 2.24821e-07 Force max component initial, final = 0.0988144 1.1834e-07 Final line search alpha, max atom move = 1 1.1834e-07 Iterations, force evaluations = 560 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2289 | 1.2289 | 1.2289 | 0.0 | 78.30 Neigh | 0.058146 | 0.058146 | 0.058146 | 0.0 | 3.70 Comm | 0.066263 | 0.066263 | 0.066263 | 0.0 | 4.22 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.04 Other | | 0.2154 | | | 13.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59866 ave 59866 max 59866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59866 Ave neighs/atom = 516.086 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 : 1437411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437411 -23.03668 -23.03668 44.554379 -40.56636 52.150014 122.07948 -23.03668 0 1437500 -23.037173 -23.037173 0.71209493 4.2296119 -0.60868662 -1.4846405 -23.037173 0 1437600 -23.037174 -23.037174 0.68125935 0.18367831 1.0179466 0.84215312 -23.037174 0 1437700 -23.037174 -23.037174 0.091602967 0.041535356 0.14632395 0.086949595 -23.037174 0 1437800 -23.037174 -23.037174 0.0038638413 0.0076809377 0.0012907823 0.0026198041 -23.037174 0 1437900 -23.037174 -23.037174 0.0006603428 0.00061640107 0.00053185348 0.00083277385 -23.037174 0 1438000 -23.037174 -23.037174 -0.000316846 7.160188e-05 -0.00078307784 -0.00023906205 -23.037174 0 1438100 -23.037174 -23.037174 -5.5833141e-06 -2.4954866e-06 5.8688096e-07 -1.4841337e-05 -23.037174 0 1438125 -23.037174 -23.037174 4.2575595e-09 1.2685887e-08 1.7276186e-08 -1.7189394e-08 -23.037174 0 Loop time of 1.17576 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0366797953 -23.0371741212 -23.0371741212 Force two-norm initial, final = 0.148657 1.45004e-09 Force max component initial, final = 0.126254 3.19008e-10 Final line search alpha, max atom move = 0.5 1.59504e-10 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98441 | 0.98441 | 0.98441 | 0.0 | 83.73 Neigh | 0.025902 | 0.025902 | 0.025902 | 0.0 | 2.20 Comm | 0.041439 | 0.041439 | 0.041439 | 0.0 | 3.52 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.07 Other | | 0.123 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 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 : 1438125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438125 -23.028094 -23.028094 44.852561 -33.717986 45.217616 123.05805 -23.028094 0 1438200 -23.028585 -23.028585 0.67125275 1.2785264 -0.791833 1.5270649 -23.028585 0 1438300 -23.028591 -23.028591 -0.055228338 -0.15731002 0.08279053 -0.091165519 -23.028591 0 1438400 -23.028591 -23.028591 -0.030798035 -0.037964563 -0.029778558 -0.024650983 -23.028591 0 1438500 -23.028591 -23.028591 0.0024892677 0.012040961 -0.0059739721 0.0014008144 -23.028591 0 1438600 -23.028591 -23.028591 1.3812784e-06 5.8640653e-05 9.5333572e-05 -0.00014983039 -23.028591 0 1438676 -23.028591 -23.028591 2.0132578e-07 1.5334676e-06 -7.9808213e-07 -1.3140812e-07 -23.028591 0 Loop time of 0.94702 on 1 procs for 551 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.028094074 -23.028590856 -23.028590856 Force two-norm initial, final = 0.145321 2.93465e-09 Force max component initial, final = 0.127298 1.58692e-09 Final line search alpha, max atom move = 0.5 7.93461e-10 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77888 | 0.77888 | 0.77888 | 0.0 | 82.24 Neigh | 0.03442 | 0.03442 | 0.03442 | 0.0 | 3.63 Comm | 0.033917 | 0.033917 | 0.033917 | 0.0 | 3.58 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.07 Other | | 0.09903 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59813 ave 59813 max 59813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59813 Ave neighs/atom = 515.629 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 : 1438676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438676 -23.020553 -23.020553 39.292995 -27.197302 36.586664 108.48962 -23.020553 0 1438700 -23.020899 -23.020899 4.3113893 9.6511635 2.2326116 1.0503929 -23.020899 0 1438800 -23.020946 -23.020946 0.25178975 -0.39290192 0.86374209 0.28452908 -23.020946 0 1438900 -23.020946 -23.020946 0.030912009 0.16385747 0.018767776 -0.089889216 -23.020946 0 1439000 -23.020946 -23.020946 0.015350864 0.037789583 -0.048730234 0.056993244 -23.020946 0 1439100 -23.020946 -23.020946 0.00066270558 -0.0021670876 -0.00067974188 0.0048349462 -23.020946 0 1439200 -23.020946 -23.020946 -0.0010489544 -0.00056720905 -0.0030387699 0.00045911583 -23.020946 0 1439300 -23.020946 -23.020946 -0.0018227148 -0.0016487487 -0.0014844709 -0.0023349248 -23.020946 0 1439400 -23.020946 -23.020946 -0.00079381897 -0.00024078465 -0.0011479191 -0.00099275312 -23.020946 0 1439500 -23.020946 -23.020946 -1.5175158e-05 -3.9708393e-05 5.7008706e-05 -6.2825785e-05 -23.020946 0 1439600 -23.020946 -23.020946 -4.6916858e-07 6.3577346e-07 -1.0234367e-06 -1.0198425e-06 -23.020946 0 1439700 -23.020946 -23.020946 -3.3122857e-09 2.203789e-08 5.4964133e-08 -8.693888e-08 -23.020946 0 1439800 -23.020946 -23.020946 8.9146962e-12 8.0312299e-10 -2.0333259e-10 -5.7304631e-10 -23.020946 0 1439854 -23.020946 -23.020946 9.1218753e-11 1.85879e-11 7.7843537e-10 -5.2336701e-10 -23.020946 0 Loop time of 1.95 on 1 procs for 1178 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 = -23.0205528699 -23.0209463539 -23.0209463539 Force two-norm initial, final = 0.126545 1.25274e-12 Force max component initial, final = 0.112257 8.05615e-13 Final line search alpha, max atom move = 1 8.05615e-13 Iterations, force evaluations = 1178 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6521 | 1.6521 | 1.6521 | 0.0 | 84.73 Neigh | 0.017868 | 0.017868 | 0.017868 | 0.0 | 0.92 Comm | 0.06834 | 0.06834 | 0.06834 | 0.0 | 3.50 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.02 Modify | 0.0013731 | 0.0013731 | 0.0013731 | 0.0 | 0.07 Other | | 0.21 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59821 ave 59821 max 59821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59821 Ave neighs/atom = 515.698 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 : 1439854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439854 -23.014563 -23.014563 32.222905 -18.974754 28.100149 87.543321 -23.014563 0 1439900 -23.014808 -23.014808 -0.20473399 1.8468925 -2.2714485 -0.18964593 -23.014808 0 1440000 -23.014817 -23.014817 -0.018022283 -0.1939677 -0.069316519 0.20921737 -23.014817 0 1440100 -23.014817 -23.014817 -0.057556765 -0.2428157 0.023899588 0.046245813 -23.014817 0 1440200 -23.014817 -23.014817 0.016761173 0.039473133 0.0059870911 0.0048232956 -23.014817 0 1440300 -23.014817 -23.014817 0.0054704653 0.010932045 0.0021665328 0.0033128177 -23.014817 0 1440400 -23.014817 -23.014817 -0.00041743206 -0.00050381438 -0.00023632744 -0.00051215435 -23.014817 0 1440500 -23.014817 -23.014817 0.00022432102 0.00023022911 -7.8426181e-05 0.00052116012 -23.014817 0 1440560 -23.014817 -23.014817 -7.7416162e-07 3.3294237e-06 -4.1173398e-06 -1.5345687e-06 -23.014817 0 Loop time of 1.18914 on 1 procs for 706 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 = -23.0145625763 -23.0148167874 -23.0148167874 Force two-norm initial, final = 0.100985 9.97214e-08 Force max component initial, final = 0.0906047 1.83641e-08 Final line search alpha, max atom move = 0.5 9.18203e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98995 | 0.98995 | 0.98995 | 0.0 | 83.25 Neigh | 0.030018 | 0.030018 | 0.030018 | 0.0 | 2.52 Comm | 0.042664 | 0.042664 | 0.042664 | 0.0 | 3.59 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.07 Other | | 0.1255 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 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 : 1440560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440560 -23.010373 -23.010373 21.935748 -13.952656 18.567278 61.192621 -23.010373 0 1440600 -23.010494 -23.010494 0.14426361 0.8049205 -0.8583919 0.48626224 -23.010494 0 1440700 -23.010499 -23.010499 -0.048171096 0.00048828875 -0.03116333 -0.11383825 -23.010499 0 1440800 -23.010499 -23.010499 -0.035863312 0.04772165 -0.055165188 -0.1001464 -23.010499 0 1440900 -23.010499 -23.010499 -0.031519654 -0.037640566 0.013870705 -0.0707891 -23.010499 0 1441000 -23.010499 -23.010499 -0.0041421308 -0.00041976422 -0.0089051093 -0.0031015188 -23.010499 0 1441048 -23.010499 -23.010499 0.0017186478 -0.00030361073 0.0032692078 0.0021903463 -23.010499 0 Loop time of 0.822555 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 = -23.0103730082 -23.0104988434 -23.0104988434 Force two-norm initial, final = 0.070427 4.23155e-06 Force max component initial, final = 0.0633449 3.38459e-06 Final line search alpha, max atom move = 1 3.38459e-06 Iterations, force evaluations = 488 975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68665 | 0.68665 | 0.68665 | 0.0 | 83.48 Neigh | 0.020335 | 0.020335 | 0.020335 | 0.0 | 2.47 Comm | 0.029038 | 0.029038 | 0.029038 | 0.0 | 3.53 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.07 Other | | 0.08586 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 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 : 1441048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441048 -23.008108 -23.008108 11.845754 -7.5466934 9.7791089 33.304848 -23.008108 0 1441100 -23.008144 -23.008144 0.71119596 0.7811514 0.18503554 1.1674009 -23.008144 0 1441200 -23.008146 -23.008146 -0.08397151 -0.22883149 0.31049251 -0.33357555 -23.008146 0 1441300 -23.008146 -23.008146 -0.020852503 -0.12181042 -0.014986196 0.074239105 -23.008146 0 1441400 -23.008146 -23.008146 -0.14432138 -0.30185291 -0.11011542 -0.020995803 -23.008146 0 1441450 -23.008146 -23.008146 3.0084339e-05 -0.0088562762 -0.0089965644 0.017943094 -23.008146 0 Loop time of 0.638232 on 1 procs for 402 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 = -23.0081082095 -23.0081459909 -23.0081459909 Force two-norm initial, final = 0.0382295 2.28743e-05 Force max component initial, final = 0.034481 1.85765e-05 Final line search alpha, max atom move = 1 1.85765e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53888 | 0.53888 | 0.53888 | 0.0 | 84.43 Neigh | 0.0083122 | 0.0083122 | 0.0083122 | 0.0 | 1.30 Comm | 0.022669 | 0.022669 | 0.022669 | 0.0 | 3.55 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.07 Other | | 0.06785 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 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 : 1441450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441450 -23.00781 -23.00781 2.6903758 -0.73525777 2.8630747 5.9433104 -23.00781 0 1441500 -23.007811 -23.007811 0.24628649 0.584817 -0.020119975 0.17416243 -23.007811 0 1441600 -23.007811 -23.007811 0.0090468012 -0.00067188472 0.018376381 0.0094359079 -23.007811 0 1441700 -23.007811 -23.007811 8.2281185e-06 9.1855108e-07 -1.2998457e-05 3.6764261e-05 -23.007811 0 1441800 -23.007811 -23.007811 5.1923687e-07 3.0456471e-07 5.3933879e-07 7.1380711e-07 -23.007811 0 1441812 -23.007811 -23.007811 -3.4953562e-09 -6.0219838e-09 -1.7659819e-09 -2.6981029e-09 -23.007811 0 Loop time of 0.702479 on 1 procs for 362 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0078104408 -23.0078114597 -23.0078114597 Force two-norm initial, final = 0.00706379 1.62234e-10 Force max component initial, final = 0.00615365 3.57088e-11 Final line search alpha, max atom move = 0.5 1.78544e-11 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59966 | 0.59966 | 0.59966 | 0.0 | 85.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020964 | 0.020964 | 0.020964 | 0.0 | 2.98 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.06 Other | | 0.08129 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441812 -23.009486 -23.009486 -9.1560108 3.5886546 -7.1388971 -23.91779 -23.009486 0 1441900 -23.009504 -23.009504 -0.22734948 -1.5102982 0.63534806 0.19290167 -23.009504 0 1442000 -23.009505 -23.009505 0.15228854 0.2768598 -0.20589867 0.3859045 -23.009505 0 1442100 -23.009505 -23.009505 -0.067372715 -0.07997515 0.021670948 -0.14381394 -23.009505 0 1442200 -23.009505 -23.009505 -0.00036490796 -0.0013546816 -0.00029676677 0.00055672447 -23.009505 0 1442300 -23.009505 -23.009505 0.00026710265 0.00085166365 9.0331712e-05 -0.00014068742 -23.009505 0 1442400 -23.009505 -23.009505 3.1280752e-05 -0.00016776965 9.7337055e-05 0.00016427485 -23.009505 0 1442500 -23.009505 -23.009505 1.776387e-05 8.5007826e-05 -3.9722526e-05 8.0063108e-06 -23.009505 0 1442518 -23.009505 -23.009505 -4.4036943e-08 9.3875097e-07 -2.5075825e-06 1.4367208e-06 -23.009505 0 Loop time of 2.15992 on 1 procs for 706 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0094863992 -23.0095052119 -23.0095052119 Force two-norm initial, final = 0.0270679 4.37195e-08 Force max component initial, final = 0.0247647 1.07655e-08 Final line search alpha, max atom move = 0.5 5.38273e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8891 | 1.8891 | 1.8891 | 0.0 | 87.46 Neigh | 0.0075033 | 0.0075033 | 0.0075033 | 0.0 | 0.35 Comm | 0.07215 | 0.07215 | 0.07215 | 0.0 | 3.34 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.04 Other | | 0.1901 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 1442518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442518 -23.013108 -23.013108 -17.470906 11.646936 -14.667625 -49.39203 -23.013108 0 1442600 -23.013194 -23.013194 0.11244137 -0.64161066 0.51365508 0.4652797 -23.013194 0 1442700 -23.013194 -23.013194 -0.038714967 -0.090636682 -0.015946949 -0.0095612697 -23.013194 0 1442800 -23.013194 -23.013194 -0.00025929651 0.0011101053 -0.0012976364 -0.00059035851 -23.013194 0 1442900 -23.013194 -23.013194 0.00035160851 0.00032455684 0.00080860771 -7.8339026e-05 -23.013194 0 1443000 -23.013194 -23.013194 4.0391135e-05 -2.3626882e-05 0.00013933177 5.4685142e-06 -23.013194 0 1443100 -23.013194 -23.013194 7.9087617e-06 7.1061629e-07 1.6661264e-05 6.3544051e-06 -23.013194 0 1443200 -23.013194 -23.013194 1.5575931e-06 -7.7951538e-07 3.4615098e-06 1.990785e-06 -23.013194 0 1443300 -23.013194 -23.013194 4.9534345e-07 3.6573958e-07 6.0292232e-07 5.1736846e-07 -23.013194 0 1443400 -23.013194 -23.013194 2.8869349e-08 3.8566826e-08 1.0721926e-08 3.7319294e-08 -23.013194 0 1443465 -23.013194 -23.013194 -3.6010149e-07 -2.2901339e-07 -5.8132186e-07 -2.6996923e-07 -23.013194 0 Loop time of 2.411 on 1 procs for 947 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 = -23.0131078895 -23.013194257 -23.013194257 Force two-norm initial, final = 0.0568041 7.09021e-10 Force max component initial, final = 0.0511379 6.01811e-10 Final line search alpha, max atom move = 1 6.01811e-10 Iterations, force evaluations = 947 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0928 | 2.0928 | 2.0928 | 0.0 | 86.80 Neigh | 0.013777 | 0.013777 | 0.013777 | 0.0 | 0.57 Comm | 0.10109 | 0.10109 | 0.10109 | 0.0 | 4.19 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.05 Other | | 0.2021 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 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 : 1443465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443465 -23.018569 -23.018569 -26.184195 17.27999 -22.542111 -73.290464 -23.018569 0 1443500 -23.018754 -23.018754 4.2385998 6.327956 2.0261526 4.3616908 -23.018754 0 1443600 -23.018762 -23.018762 -0.1206711 0.14868994 0.1078656 -0.61856884 -23.018762 0 1443700 -23.018763 -23.018763 -0.1144161 -0.4943704 -0.35166306 0.50278514 -23.018763 0 1443800 -23.018763 -23.018763 -0.066015717 0.18455584 0.03192144 -0.41452443 -23.018763 0 1443900 -23.018764 -23.018764 0.04757678 -0.081438625 0.15142926 0.072739707 -23.018764 0 1444000 -23.018764 -23.018764 -4.8919136e-05 -1.6687072e-05 0.00049020373 -0.00062027407 -23.018764 0 1444100 -23.018764 -23.018764 5.6123777e-06 5.5080804e-06 2.8094558e-06 8.5195968e-06 -23.018764 0 1444189 -23.018764 -23.018764 -5.5878657e-08 -8.5886153e-08 -7.8764264e-08 -2.9855529e-09 -23.018764 0 Loop time of 1.21712 on 1 procs for 724 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0185689568 -23.0187638321 -23.0187638321 Force two-norm initial, final = 0.0845404 4.37094e-10 Force max component initial, final = 0.0758724 1.16652e-10 Final line search alpha, max atom move = 0.5 5.83261e-11 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0303 | 1.0303 | 1.0303 | 0.0 | 84.65 Neigh | 0.016096 | 0.016096 | 0.016096 | 0.0 | 1.32 Comm | 0.04256 | 0.04256 | 0.04256 | 0.0 | 3.50 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.07 Other | | 0.1271 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 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 : 1444189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444189 -23.025647 -23.025647 -34.369043 21.816456 -30.564309 -94.359276 -23.025647 0 1444200 -23.02591 -23.02591 0.34097888 20.423394 -8.135081 -11.265376 -23.02591 0 1444300 -23.025973 -23.025973 0.20188371 0.41998702 0.055639448 0.13002467 -23.025973 0 1444400 -23.025973 -23.025973 -0.0024604626 0.027206807 -0.024989876 -0.0095983193 -23.025973 0 1444500 -23.025973 -23.025973 3.7723388e-06 5.1399435e-05 1.6099567e-05 -5.6181986e-05 -23.025973 0 1444544 -23.025973 -23.025973 -2.8527654e-08 2.1680008e-06 -3.3374344e-06 1.0838506e-06 -23.025973 0 Loop time of 0.718487 on 1 procs for 355 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0256467441 -23.0259729841 -23.0259729841 Force two-norm initial, final = 0.109153 4.31171e-08 Force max component initial, final = 0.0976667 9.99454e-09 Final line search alpha, max atom move = 0.5 4.99727e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58805 | 0.58805 | 0.58805 | 0.0 | 81.85 Neigh | 0.033326 | 0.033326 | 0.033326 | 0.0 | 4.64 Comm | 0.023126 | 0.023126 | 0.023126 | 0.0 | 3.22 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.06 Other | | 0.07346 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 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 : 1444544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444544 -23.03393 -23.03393 -38.092185 28.612143 -37.305877 -105.58282 -23.03393 0 1444600 -23.034353 -23.034353 4.51827 6.5679459 3.6065159 3.3803482 -23.034353 0 1444700 -23.034366 -23.034366 0.025841096 0.069908079 -0.0045883938 0.012203602 -23.034366 0 1444800 -23.034366 -23.034366 -0.0019672391 -0.0031326612 0.018911642 -0.021680698 -23.034366 0 1444900 -23.034366 -23.034366 -5.1549173e-05 -5.2209497e-05 -5.0925843e-05 -5.1512178e-05 -23.034366 0 1444961 -23.034366 -23.034366 2.6261738e-05 4.9867103e-05 1.3400604e-05 1.5517508e-05 -23.034366 0 Loop time of 0.733135 on 1 procs for 417 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 = -23.0339296624 -23.034365944 -23.034365944 Force two-norm initial, final = 0.124309 6.70754e-08 Force max component initial, final = 0.109259 5.15842e-08 Final line search alpha, max atom move = 1 5.15842e-08 Iterations, force evaluations = 417 833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59406 | 0.59406 | 0.59406 | 0.0 | 81.03 Neigh | 0.037659 | 0.037659 | 0.037659 | 0.0 | 5.14 Comm | 0.02616 | 0.02616 | 0.02616 | 0.0 | 3.57 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.07 Other | | 0.07465 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 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 : 1444961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444961 -23.04266 -23.04266 -40.2256 34.675336 -44.523026 -110.82911 -23.04266 0 1445000 -23.043104 -23.043104 -0.84381879 -1.0364182 -1.8047708 0.30973263 -23.043104 0 1445100 -23.04313 -23.04313 0.56597282 -0.2677716 -0.72016702 2.6858571 -23.04313 0 1445200 -23.043132 -23.043132 0.73737188 1.1581993 0.3712223 0.68269403 -23.043132 0 1445300 -23.043133 -23.043133 -0.22812461 -0.46174414 0.40534028 -0.62796997 -23.043133 0 1445400 -23.043133 -23.043133 0.042641023 0.014928217 0.0039773737 0.10901748 -23.043133 0 1445500 -23.043133 -23.043133 -0.029019215 -0.026275199 -0.042667991 -0.018114455 -23.043133 0 1445600 -23.043133 -23.043133 0.0003935153 0.00068757816 0.0025815061 -0.0020885384 -23.043133 0 1445693 -23.043133 -23.043133 -4.1706553e-06 -3.4105403e-06 -5.4482444e-06 -3.6531812e-06 -23.043133 0 Loop time of 1.31319 on 1 procs for 732 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0426596252 -23.0431332325 -23.0431332325 Force two-norm initial, final = 0.133418 1.06642e-07 Force max component initial, final = 0.114659 2.24699e-08 Final line search alpha, max atom move = 0.5 1.12349e-08 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1148 | 1.1148 | 1.1148 | 0.0 | 84.89 Neigh | 0.023999 | 0.023999 | 0.023999 | 0.0 | 1.83 Comm | 0.04355 | 0.04355 | 0.04355 | 0.0 | 3.32 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.07 Other | | 0.1298 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 1445693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445693 -23.05056 -23.05056 -35.43958 41.804437 -49.671256 -98.451922 -23.05056 0 1445700 -23.05082 -23.05082 -0.27773334 -7.8520569 3.0076804 4.0111765 -23.05082 0 1445800 -23.050939 -23.050939 -1.3918556 -0.072243548 -0.99930465 -3.1040185 -23.050939 0 1445900 -23.05094 -23.05094 0.11691156 0.49158682 -0.13762798 -0.0032241531 -23.05094 0 1446000 -23.05094 -23.05094 0.060252652 -0.082481075 -0.15907691 0.42231594 -23.05094 0 1446100 -23.05094 -23.05094 0.00030607269 0.0027876271 -0.0053310298 0.0034616208 -23.05094 0 1446200 -23.05094 -23.05094 -0.00037278828 -0.00031288404 -0.00095023566 0.00014475485 -23.05094 0 1446300 -23.05094 -23.05094 -2.1155004e-08 3.378137e-07 4.7342457e-08 -4.4862117e-07 -23.05094 0 1446400 -23.05094 -23.05094 -2.521563e-09 -5.5484907e-09 -4.5660611e-09 2.5498629e-09 -23.05094 0 1446500 -23.05094 -23.05094 -5.8670632e-09 -3.7082088e-09 -7.0761043e-09 -6.8168765e-09 -23.05094 0 1446519 -23.05094 -23.05094 6.997756e-10 -2.0317853e-09 -2.463458e-09 6.59457e-09 -23.05094 0 Loop time of 1.96953 on 1 procs for 826 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 = -23.0505602588 -23.0509401754 -23.0509401754 Force two-norm initial, final = 0.125998 7.69115e-12 Force max component initial, final = 0.101828 6.8211e-12 Final line search alpha, max atom move = 1 6.8211e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6377 | 1.6377 | 1.6377 | 0.0 | 83.15 Neigh | 0.027324 | 0.027324 | 0.027324 | 0.0 | 1.39 Comm | 0.079843 | 0.079843 | 0.079843 | 0.0 | 4.05 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.05 Other | | 0.2234 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 1446519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446519 -23.055751 -23.055751 -22.778743 47.671795 -52.235304 -63.77272 -23.055751 0 1446600 -23.055917 -23.055917 3.3437957 1.9124138 3.2824673 4.8365061 -23.055917 0 1446700 -23.055917 -23.055917 -0.047815275 0.04833891 0.15244535 -0.34423009 -23.055917 0 1446800 -23.055917 -23.055917 -0.2671407 -0.18094264 -0.47942692 -0.14105252 -23.055917 0 1446900 -23.055917 -23.055917 -0.01018859 -0.011089652 -0.011345465 -0.0081306529 -23.055917 0 1447000 -23.055917 -23.055917 0.00092394176 0.00077491033 0.00014642854 0.0018504864 -23.055917 0 1447100 -23.055917 -23.055917 5.9191007e-05 0.00010754348 0.00010936505 -3.9335509e-05 -23.055917 0 1447200 -23.055917 -23.055917 8.8796256e-07 1.3552257e-06 -3.4095886e-07 1.6496208e-06 -23.055917 0 1447300 -23.055917 -23.055917 7.269728e-07 4.74972e-07 4.6596036e-07 1.2399861e-06 -23.055917 0 1447400 -23.055917 -23.055917 1.4708781e-07 1.1628741e-07 1.323563e-07 1.9261973e-07 -23.055917 0 1447495 -23.055917 -23.055917 -1.3081355e-08 -7.927104e-08 -6.9915316e-09 4.7018505e-08 -23.055917 0 Loop time of 1.91601 on 1 procs for 976 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 = -23.0557507729 -23.0559173817 -23.0559173817 Force two-norm initial, final = 0.100605 9.83148e-11 Force max component initial, final = 0.0659449 8.19401e-11 Final line search alpha, max atom move = 1 8.19401e-11 Iterations, force evaluations = 976 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6258 | 1.6258 | 1.6258 | 0.0 | 84.85 Neigh | 0.0097883 | 0.0097883 | 0.0097883 | 0.0 | 0.51 Comm | 0.069925 | 0.069925 | 0.069925 | 0.0 | 3.65 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 0.06 Other | | 0.2092 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447495 -23.056028 -23.056028 0.038268829 52.97128 -50.269716 -2.586757 -23.056028 0 1447500 -23.056041 -23.056041 0.42365933 0.38569841 0.57468885 0.31059072 -23.056041 0 1447600 -23.056041 -23.056041 -0.015544571 -0.019964531 -0.013976215 -0.012692966 -23.056041 0 1447700 -23.056041 -23.056041 0.0004619686 0.00050224445 0.0009241902 -4.0528855e-05 -23.056041 0 1447758 -23.056041 -23.056041 -4.4836168e-05 -4.3414916e-05 -7.7444356e-06 -8.3349151e-05 -23.056041 0 Loop time of 0.433993 on 1 procs for 263 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 = -23.0560284225 -23.0560407136 -23.0560407136 Force two-norm initial, final = 0.0755568 9.79724e-08 Force max component initial, final = 0.0547682 8.61773e-08 Final line search alpha, max atom move = 1 8.61773e-08 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37355 | 0.37355 | 0.37355 | 0.0 | 86.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014673 | 0.014673 | 0.014673 | 0.0 | 3.38 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.07 Other | | 0.04537 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 1447758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447758 -23.049763 -23.049763 30.006626 53.264455 -43.931343 80.686767 -23.049763 0 1447800 -23.04999 -23.04999 3.1233725 2.2985994 2.3614872 4.7100309 -23.04999 0 1447900 -23.050001 -23.050001 0.079067556 0.061181882 0.08646482 0.089555966 -23.050001 0 1448000 -23.050001 -23.050001 -0.00069519907 0.0051745281 0.0037290536 -0.010989179 -23.050001 0 1448100 -23.050001 -23.050001 0.00016996718 -0.00045045859 0.0013199498 -0.00035958967 -23.050001 0 1448200 -23.050001 -23.050001 -1.8929394e-07 -9.8680791e-07 -1.1766114e-06 1.5955375e-06 -23.050001 0 1448272 -23.050001 -23.050001 -5.2118418e-09 -5.1031499e-09 -1.0537722e-08 5.3466763e-12 -23.050001 0 Loop time of 0.866983 on 1 procs for 514 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 = -23.0497627667 -23.0500012854 -23.0500012854 Force two-norm initial, final = 0.112876 1.22562e-11 Force max component initial, final = 0.0834238 1.08992e-11 Final line search alpha, max atom move = 1 1.08992e-11 Iterations, force evaluations = 514 1027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72836 | 0.72836 | 0.72836 | 0.0 | 84.01 Neigh | 0.018553 | 0.018553 | 0.018553 | 0.0 | 2.14 Comm | 0.029556 | 0.029556 | 0.029556 | 0.0 | 3.41 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.07 Other | | 0.08976 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448272 -23.037098 -23.037098 61.269295 48.107205 -33.792015 169.4927 -23.037098 0 1448300 -23.037962 -23.037962 2.9392752 1.7587536 3.3912217 3.6678502 -23.037962 0 1448400 -23.038054 -23.038054 -1.2345762 1.3252497 -2.0270682 -3.0019101 -23.038054 0 1448500 -23.038056 -23.038056 0.77558908 0.43046412 1.0340992 0.86220393 -23.038056 0 1448600 -23.038057 -23.038057 -0.38064585 -0.82102701 -0.24586552 -0.075045025 -23.038057 0 1448700 -23.038057 -23.038057 0.00017652035 -0.0084842438 -0.0040806078 0.013094413 -23.038057 0 1448800 -23.038057 -23.038057 -0.0024300963 -0.0066808156 -0.0007570878 0.00014761453 -23.038057 0 1448900 -23.038057 -23.038057 -0.00013042351 -0.00029139332 0.00067264506 -0.00077252228 -23.038057 0 1449000 -23.038057 -23.038057 -1.4760658e-06 2.2226999e-05 5.8262321e-05 -8.4917518e-05 -23.038057 0 1449100 -23.038057 -23.038057 2.8950827e-05 5.8193481e-05 5.0464498e-05 -2.1805499e-05 -23.038057 0 1449200 -23.038057 -23.038057 1.2668461e-08 2.6808214e-09 1.4063435e-08 2.1261127e-08 -23.038057 0 1449300 -23.038057 -23.038057 -1.5022866e-09 1.0803911e-08 -7.0739766e-09 -8.2367943e-09 -23.038057 0 1449320 -23.038057 -23.038057 -1.9300274e-09 -4.9238808e-09 2.3114135e-10 -1.0973429e-09 -23.038057 0 Loop time of 1.73292 on 1 procs for 1048 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 = -23.0370984742 -23.0380568524 -23.0380568524 Force two-norm initial, final = 0.193423 5.33052e-12 Force max component initial, final = 0.175272 5.09331e-12 Final line search alpha, max atom move = 1 5.09331e-12 Iterations, force evaluations = 1048 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4549 | 1.4549 | 1.4549 | 0.0 | 83.96 Neigh | 0.039512 | 0.039512 | 0.039512 | 0.0 | 2.28 Comm | 0.059816 | 0.059816 | 0.059816 | 0.0 | 3.45 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.0011706 | 0.0011706 | 0.0011706 | 0.0 | 0.07 Other | | 0.1773 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 1449320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449320 -23.020072 -23.020072 85.785288 37.919743 -22.68401 242.12013 -23.020072 0 1449400 -23.021877 -23.021877 0.34035103 4.3802591 -8.4966156 5.1374096 -23.021877 0 1449500 -23.0219 -23.0219 0.89130433 -0.081703759 1.0251363 1.7304805 -23.0219 0 1449600 -23.021901 -23.021901 0.01174217 -0.28013845 -0.17419819 0.48956315 -23.021901 0 1449700 -23.021901 -23.021901 -0.0087170458 -0.040334806 -0.23697348 0.25115715 -23.021901 0 1449800 -23.021901 -23.021901 0.0016470239 0.002084494 0.00074618946 0.0021103883 -23.021901 0 1449900 -23.021901 -23.021901 7.255804e-08 1.6258524e-06 -5.9962805e-07 -8.0855024e-07 -23.021901 0 1450000 -23.021901 -23.021901 -5.8520197e-09 4.8647069e-09 1.967236e-09 -2.4388002e-08 -23.021901 0 1450026 -23.021901 -23.021901 -1.706876e-10 -5.1957262e-10 -1.2215491e-10 1.2966474e-10 -23.021901 0 Loop time of 1.20748 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0200722873 -23.0219013814 -23.0219013814 Force two-norm initial, final = 0.266093 8.78971e-12 Force max component initial, final = 0.250461 2.03276e-12 Final line search alpha, max atom move = 0.5 1.01638e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0052 | 1.0052 | 1.0052 | 0.0 | 83.25 Neigh | 0.031987 | 0.031987 | 0.031987 | 0.0 | 2.65 Comm | 0.043988 | 0.043988 | 0.043988 | 0.0 | 3.64 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.07 Other | | 0.1253 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 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 : 1450026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450026 -23.001329 -23.001329 99.211583 25.177853 -13.407959 285.86486 -23.001329 0 1450100 -23.003718 -23.003718 -12.26733 -13.722341 -2.8578533 -20.221797 -23.003718 0 1450200 -23.003747 -23.003747 1.1142056 2.1798786 0.15666158 1.0060766 -23.003747 0 1450300 -23.003748 -23.003748 -0.27953368 0.59677498 -0.63139694 -0.80397907 -23.003748 0 1450400 -23.003748 -23.003748 0.038788718 -0.18984053 0.066103828 0.24010286 -23.003748 0 1450500 -23.003748 -23.003748 -0.0072149129 -0.004347451 -0.0071112928 -0.010185995 -23.003748 0 1450600 -23.003748 -23.003748 -4.9346587e-05 0.00019724914 -0.00015992184 -0.00018536706 -23.003748 0 1450628 -23.003748 -23.003748 -1.7181173e-06 -7.5781542e-08 -1.5872868e-05 1.0794297e-05 -23.003748 0 Loop time of 1.03872 on 1 procs for 602 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 = -23.0013292724 -23.0037481994 -23.0037481994 Force two-norm initial, final = 0.310599 3.93906e-08 Force max component initial, final = 0.295855 1.64368e-08 Final line search alpha, max atom move = 1 1.64368e-08 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8457 | 0.8457 | 0.8457 | 0.0 | 81.42 Neigh | 0.051164 | 0.051164 | 0.051164 | 0.0 | 4.93 Comm | 0.037014 | 0.037014 | 0.037014 | 0.0 | 3.56 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.07 Other | | 0.104 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 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 : 1450628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450628 -22.982854 -22.982854 100.9132 11.010927 -6.8171359 298.5458 -22.982854 0 1450700 -22.98536 -22.98536 -1.8817277 -10.226379 4.4480053 0.13319048 -22.98536 0 1450800 -22.985421 -22.985421 0.056283085 0.15759494 -0.19083259 0.20208691 -22.985421 0 1450900 -22.985421 -22.985421 0.14677837 0.03651056 0.32769691 0.076127645 -22.985421 0 1451000 -22.985422 -22.985422 -0.0055560437 0.0017237867 0.0030027303 -0.021394648 -22.985422 0 1451100 -22.985422 -22.985422 -1.8395003e-08 -0.00052181132 -0.00030719 0.00082894613 -22.985422 0 1451200 -22.985422 -22.985422 -0.00012790224 -0.00019629918 -5.5047762e-05 -0.00013235976 -22.985422 0 1451300 -22.985422 -22.985422 3.1366433e-08 2.9728362e-08 2.6180882e-07 -1.9743789e-07 -22.985422 0 1451393 -22.985422 -22.985422 -1.3411593e-08 -2.389966e-08 -1.4783156e-08 -1.5519642e-09 -22.985422 0 Loop time of 1.34791 on 1 procs for 765 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 = -22.982854224 -22.9854215394 -22.9854215394 Force two-norm initial, final = 0.322992 3.21261e-11 Force max component initial, final = 0.309155 2.47668e-11 Final line search alpha, max atom move = 1 2.47668e-11 Iterations, force evaluations = 765 1529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0875 | 1.0875 | 1.0875 | 0.0 | 80.68 Neigh | 0.070582 | 0.070582 | 0.070582 | 0.0 | 5.24 Comm | 0.049432 | 0.049432 | 0.049432 | 0.0 | 3.67 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.07 Other | | 0.1393 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 61 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 : 1451393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451393 -22.965758 -22.965758 96.362127 0.93646363 -2.3599859 290.5099 -22.965758 0 1451400 -22.967376 -22.967376 26.408745 17.211678 13.576341 48.438215 -22.967376 0 1451500 -22.968136 -22.968136 -0.99363697 5.5191675 -1.0074962 -7.4925822 -22.968136 0 1451600 -22.968141 -22.968141 0.018397662 -0.061657049 0.078552737 0.038297299 -22.968141 0 1451700 -22.968141 -22.968141 -0.01872998 -0.058937006 -0.025378409 0.028125474 -22.968141 0 1451800 -22.968141 -22.968141 0.0025696765 0.010965115 0.0079348963 -0.011190982 -22.968141 0 1451900 -22.968141 -22.968141 0.0024338403 0.0022283213 0.0018782391 0.0031949607 -22.968141 0 1452000 -22.968141 -22.968141 0.00016464707 -0.00030507429 0.00014779346 0.00065122203 -22.968141 0 1452099 -22.968141 -22.968141 -8.5952276e-09 -5.2014094e-07 -1.2239754e-06 1.7183306e-06 -22.968141 0 Loop time of 1.21102 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9657582013 -22.9681414411 -22.9681414411 Force two-norm initial, final = 0.313761 1.54727e-08 Force max component initial, final = 0.301016 2.98885e-09 Final line search alpha, max atom move = 0.5 1.49443e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98823 | 0.98823 | 0.98823 | 0.0 | 81.60 Neigh | 0.053304 | 0.053304 | 0.053304 | 0.0 | 4.40 Comm | 0.044635 | 0.044635 | 0.044635 | 0.0 | 3.69 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.0012617 | 0.0012617 | 0.0012617 | 0.0 | 0.10 Other | | 0.1234 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 43 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 : 1452099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452099 -22.950514 -22.950514 87.529908 -5.0983061 -0.64987019 268.3379 -22.950514 0 1452100 -22.95063 -22.95063 -57.128916 -66.830724 -63.537084 -41.018941 -22.95063 0 1452200 -22.952524 -22.952524 -0.50916954 -0.18430352 -7.3499585 6.0067534 -22.952524 0 1452300 -22.952529 -22.952529 0.66209713 0.79993612 0.11536899 1.0709863 -22.952529 0 1452400 -22.95253 -22.95253 -0.082591944 0.17612949 0.37663741 -0.80054273 -22.95253 0 1452500 -22.952531 -22.952531 -0.069876383 -0.016001473 -0.1972259 0.0035982279 -22.952531 0 1452600 -22.952531 -22.952531 -0.023069731 -0.00017411798 -0.031424039 -0.037611035 -22.952531 0 1452700 -22.952531 -22.952531 -0.00042789028 -0.00057523263 -9.8616405e-05 -0.0006098218 -22.952531 0 1452741 -22.952531 -22.952531 -1.8660837e-05 -7.7183615e-05 -4.706721e-05 6.8268316e-05 -22.952531 0 Loop time of 1.58222 on 1 procs for 642 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 = -22.9505143861 -22.9525313066 -22.9525313066 Force two-norm initial, final = 0.289672 1.71636e-07 Force max component initial, final = 0.278209 8.00759e-08 Final line search alpha, max atom move = 1 8.00759e-08 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.316 | 1.316 | 1.316 | 0.0 | 83.18 Neigh | 0.078794 | 0.078794 | 0.078794 | 0.0 | 4.98 Comm | 0.037514 | 0.037514 | 0.037514 | 0.0 | 2.37 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.05 Other | | 0.149 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59662 ave 59662 max 59662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59662 Ave neighs/atom = 514.328 Neighbor list builds = 35 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 : 1452741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452741 -22.937267 -22.937267 78.249659 -7.7759813 1.1028218 241.42214 -22.937267 0 1452800 -22.938844 -22.938844 0.58790859 0.10914497 0.7749238 0.87965699 -22.938844 0 1452900 -22.938879 -22.938879 0.25222329 0.99657833 -0.80300762 0.56309916 -22.938879 0 1453000 -22.938881 -22.938881 0.34576353 -0.36949332 0.92496099 0.48182294 -22.938881 0 1453100 -22.938882 -22.938882 0.022990115 -0.27888758 -0.079669404 0.42752733 -22.938882 0 1453200 -22.938882 -22.938882 -0.0026156091 -0.0033193732 0.0067521322 -0.011279586 -22.938882 0 1453300 -22.938882 -22.938882 0.00052073381 -0.00069587773 0.00090160348 0.0013564757 -22.938882 0 1453400 -22.938882 -22.938882 -0.00019833144 -0.00035720654 0.00014721282 -0.0003850006 -22.938882 0 1453451 -22.938882 -22.938882 -3.2059488e-08 -8.4035261e-07 -1.0347231e-06 1.7788973e-06 -22.938882 0 Loop time of 1.46131 on 1 procs for 710 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9372674886 -22.9388816081 -22.9388816081 Force two-norm initial, final = 0.26038 1.36153e-08 Force max component initial, final = 0.250446 3.01794e-09 Final line search alpha, max atom move = 0.5 1.50897e-09 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2147 | 1.2147 | 1.2147 | 0.0 | 83.13 Neigh | 0.051948 | 0.051948 | 0.051948 | 0.0 | 3.55 Comm | 0.038205 | 0.038205 | 0.038205 | 0.0 | 2.61 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.05 Other | | 0.1555 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59614 ave 59614 max 59614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59614 Ave neighs/atom = 513.914 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 : 1453451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453451 -22.926045 -22.926045 65.628316 -11.014912 1.4893264 206.41053 -22.926045 0 1453500 -22.92721 -22.92721 -3.8001503 -2.3204057 -6.8478366 -2.2322086 -22.92721 0 1453600 -22.927246 -22.927246 0.75542587 0.2681498 1.4233371 0.57479075 -22.927246 0 1453700 -22.927246 -22.927246 0.00086302679 0.014041512 -0.013136139 0.0016837078 -22.927246 0 1453729 -22.927246 -22.927246 -0.00045377756 0.0011279187 0.0038609149 -0.0063501663 -22.927246 0 Loop time of 0.487624 on 1 procs for 278 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 = -22.9260447905 -22.927246358 -22.927246358 Force two-norm initial, final = 0.222856 1.01499e-05 Force max component initial, final = 0.214239 6.59098e-06 Final line search alpha, max atom move = 1 6.59098e-06 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39302 | 0.39302 | 0.39302 | 0.0 | 80.60 Neigh | 0.027165 | 0.027165 | 0.027165 | 0.0 | 5.57 Comm | 0.017521 | 0.017521 | 0.017521 | 0.0 | 3.59 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.06 Other | | 0.04953 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59566 ave 59566 max 59566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59566 Ave neighs/atom = 513.5 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453729 -22.916719 -22.916719 53.749588 -12.222022 0.86685524 172.60393 -22.916719 0 1453800 -22.917555 -22.917555 -1.7914119 -5.184133 6.7440516 -6.9341544 -22.917555 0 1453900 -22.917569 -22.917569 0.1399263 0.022438395 -0.070312874 0.46765337 -22.917569 0 1454000 -22.917569 -22.917569 0.14658559 0.063389778 0.1303358 0.2460312 -22.917569 0 1454100 -22.91757 -22.91757 -0.017574587 0.055322778 -0.087068994 -0.020977547 -22.91757 0 1454200 -22.91757 -22.91757 0.00015330663 -0.0012161033 0.0006171447 0.0010588785 -22.91757 0 1454300 -22.91757 -22.91757 2.2141302e-05 6.5016431e-05 5.252958e-05 -5.1122106e-05 -22.91757 0 1454400 -22.91757 -22.91757 4.9249595e-06 1.5094767e-05 -4.7737333e-06 4.4538452e-06 -22.91757 0 1454435 -22.91757 -22.91757 1.2607584e-09 -6.7280637e-08 6.0576359e-08 1.0486554e-08 -22.91757 0 Loop time of 1.09337 on 1 procs for 706 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 = -22.9167193712 -22.9175695961 -22.9175695961 Force two-norm initial, final = 0.186498 2.9189e-10 Force max component initial, final = 0.179233 6.98953e-11 Final line search alpha, max atom move = 0.5 3.49477e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9266 | 0.9266 | 0.9266 | 0.0 | 84.75 Neigh | 0.019525 | 0.019525 | 0.019525 | 0.0 | 1.79 Comm | 0.037454 | 0.037454 | 0.037454 | 0.0 | 3.43 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.07 Other | | 0.1089 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 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 : 1454435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454435 -22.909206 -22.909206 43.924255 -10.225393 1.7639695 140.23419 -22.909206 0 1454500 -22.909763 -22.909763 -0.097520387 1.0952628 -1.0763426 -0.31148136 -22.909763 0 1454600 -22.909773 -22.909773 0.023720696 0.017345108 0.027467535 0.026349446 -22.909773 0 1454700 -22.909773 -22.909773 0.002712832 0.0030774338 0.002925556 0.0021355063 -22.909773 0 1454789 -22.909773 -22.909773 1.3071344e-06 -1.6675967e-05 5.8707684e-06 1.4726602e-05 -22.909773 0 Loop time of 0.606712 on 1 procs for 354 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 = -22.9092063725 -22.9097726787 -22.9097726787 Force two-norm initial, final = 0.151485 1.59522e-07 Force max component initial, final = 0.145678 3.32635e-08 Final line search alpha, max atom move = 1 3.32635e-08 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51635 | 0.51635 | 0.51635 | 0.0 | 85.11 Neigh | 0.020438 | 0.020438 | 0.020438 | 0.0 | 3.37 Comm | 0.018852 | 0.018852 | 0.018852 | 0.0 | 3.11 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.05 Other | | 0.05068 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59484 ave 59484 max 59484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59484 Ave neighs/atom = 512.793 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 : 1454789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454789 -22.903418 -22.903418 32.645573 -10.263413 1.0687823 107.13135 -22.903418 0 1454800 -22.90369 -22.90369 -5.7820583 -1.9925498 -7.1431283 -8.2104969 -22.90369 0 1454900 -22.903757 -22.903757 0.2131219 0.50748151 0.28041789 -0.14853368 -22.903757 0 1455000 -22.903757 -22.903757 0.33228523 -0.12498777 0.55793174 0.56391172 -22.903757 0 1455100 -22.903757 -22.903757 0.0096788408 -0.037471231 -0.11519186 0.18169961 -22.903757 0 1455200 -22.903757 -22.903757 0.017937811 0.070237818 -0.037138186 0.020713801 -22.903757 0 1455256 -22.903757 -22.903757 0.00038611979 -0.00019187067 0.00091326202 0.00043696803 -22.903757 0 Loop time of 0.929963 on 1 procs for 467 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 = -22.9034183239 -22.9037574782 -22.9037574782 Force two-norm initial, final = 0.11597 1.52476e-06 Force max component initial, final = 0.111327 9.49242e-07 Final line search alpha, max atom move = 1 9.49242e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76226 | 0.76226 | 0.76226 | 0.0 | 81.97 Neigh | 0.042785 | 0.042785 | 0.042785 | 0.0 | 4.60 Comm | 0.02803 | 0.02803 | 0.02803 | 0.0 | 3.01 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.06 Other | | 0.0962 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59516 ave 59516 max 59516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59516 Ave neighs/atom = 513.069 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 : 1455256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455256 -22.899272 -22.899272 23.686852 -6.8281097 0.77392707 77.114739 -22.899272 0 1455300 -22.899443 -22.899443 -0.76907981 1.2151213 -1.8508617 -1.671499 -22.899443 0 1455400 -22.89945 -22.89945 -0.012821009 -0.016094995 -0.022543987 0.00017595616 -22.89945 0 1455500 -22.89945 -22.89945 -0.018327158 -0.025557197 -0.017539095 -0.011885182 -22.89945 0 1455600 -22.89945 -22.89945 -0.012484994 -0.015478505 -0.013005376 -0.0089710992 -22.89945 0 1455700 -22.89945 -22.89945 0.003232904 0.005170955 0.0032075582 0.0013201988 -22.89945 0 1455800 -22.89945 -22.89945 2.9866984e-07 0.00093876072 -3.2852037e-05 -0.00090501267 -22.89945 0 1455900 -22.89945 -22.89945 -1.2222429e-05 3.0409558e-06 -1.6395264e-06 -3.8068717e-05 -22.89945 0 1456000 -22.89945 -22.89945 -4.5103806e-06 -6.1787721e-06 -5.727009e-06 -1.6253607e-06 -22.89945 0 1456001 -22.89945 -22.89945 6.388481e-06 2.4037687e-06 4.2259032e-06 1.2535771e-05 -22.89945 0 Loop time of 1.23261 on 1 procs for 745 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 = -22.8992724441 -22.8994500417 -22.8994500417 Force two-norm initial, final = 0.0833782 1.61029e-08 Force max component initial, final = 0.080155 1.30301e-08 Final line search alpha, max atom move = 1 1.30301e-08 Iterations, force evaluations = 745 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0453 | 1.0453 | 1.0453 | 0.0 | 84.80 Neigh | 0.011533 | 0.011533 | 0.011533 | 0.0 | 0.94 Comm | 0.043139 | 0.043139 | 0.043139 | 0.0 | 3.50 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.07 Other | | 0.1316 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59556 ave 59556 max 59556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59556 Ave neighs/atom = 513.414 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 : 1456001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456001 -22.896713 -22.896713 14.469388 -4.3443483 0.18590009 47.566613 -22.896713 0 1456100 -22.896781 -22.896781 -0.91054897 0.1382815 -1.5083339 -1.3615945 -22.896781 0 1456200 -22.896781 -22.896781 0.0018720277 -0.090526289 -0.042829165 0.13897154 -22.896781 0 1456300 -22.896781 -22.896781 0.00095488854 0.052211547 -0.041242569 -0.0081043126 -22.896781 0 1456400 -22.896781 -22.896781 -0.0026414676 -0.0095641705 -0.0052617426 0.0069015103 -22.896781 0 1456500 -22.896781 -22.896781 -2.7266411e-07 5.38085e-06 -1.376515e-06 -4.8223274e-06 -22.896781 0 1456600 -22.896781 -22.896781 4.3907577e-09 -3.9307772e-09 -3.7010992e-10 1.747316e-08 -22.896781 0 1456688 -22.896781 -22.896781 1.5607033e-10 4.7944543e-11 6.1593822e-10 -1.9567178e-10 -22.896781 0 Loop time of 1.51541 on 1 procs for 687 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 = -22.8967129054 -22.8967811143 -22.8967811143 Force two-norm initial, final = 0.0514252 7.54102e-13 Force max component initial, final = 0.0494514 6.40412e-13 Final line search alpha, max atom move = 1 6.40412e-13 Iterations, force evaluations = 687 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3039 | 1.3039 | 1.3039 | 0.0 | 86.04 Neigh | 0.0040028 | 0.0040028 | 0.0040028 | 0.0 | 0.26 Comm | 0.039529 | 0.039529 | 0.039529 | 0.0 | 2.61 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.05 Other | | 0.167 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59514 ave 59514 max 59514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59514 Ave neighs/atom = 513.052 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 : 1456688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456688 -22.895704 -22.895704 5.6225373 -1.3828604 -0.077809681 18.328282 -22.895704 0 1456700 -22.895713 -22.895713 0.47105519 -0.94304033 1.5726482 0.78355767 -22.895713 0 1456800 -22.895715 -22.895715 0.19077612 0.26384185 0.2971671 0.011319388 -22.895715 0 1456900 -22.895715 -22.895715 0.0034541493 0.012365262 0.0007266789 -0.0027294934 -22.895715 0 1457000 -22.895715 -22.895715 0.00043906455 0.0010903734 0.00046162142 -0.00023480115 -22.895715 0 1457100 -22.895715 -22.895715 -2.2755829e-06 4.3117746e-06 -8.058847e-07 -1.0332639e-05 -22.895715 0 1457197 -22.895715 -22.895715 -2.1922126e-06 -3.0519019e-06 -1.7895981e-06 -1.735138e-06 -22.895715 0 Loop time of 0.822748 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 = -22.8957040073 -22.8957147543 -22.8957147543 Force two-norm initial, final = 0.0198293 4.17922e-09 Force max component initial, final = 0.0190568 3.17336e-09 Final line search alpha, max atom move = 1 3.17336e-09 Iterations, force evaluations = 509 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69767 | 0.69767 | 0.69767 | 0.0 | 84.80 Neigh | 0.0068724 | 0.0068724 | 0.0068724 | 0.0 | 0.84 Comm | 0.029206 | 0.029206 | 0.029206 | 0.0 | 3.55 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.07 Other | | 0.08824 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59520 ave 59520 max 59520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59520 Ave neighs/atom = 513.103 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 : 1457197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457197 -22.896234 -22.896234 -2.0444211 1.8076701 -0.020734353 -7.920199 -22.896234 0 1457200 -22.896234 -22.896234 1.5911058 -8.1618166 2.8212781 10.113856 -22.896234 0 1457300 -22.896236 -22.896236 0.0090626488 0.054838198 0.035653617 -0.063303868 -22.896236 0 1457400 -22.896236 -22.896236 0.0077299064 -0.0025675454 -0.0042720444 0.030029309 -22.896236 0 1457500 -22.896236 -22.896236 -0.00013480626 -0.00019098606 0.00034851282 -0.00056194555 -22.896236 0 1457533 -22.896236 -22.896236 -0.00053720838 -0.0022298853 2.2562859e-05 0.00059569727 -22.896236 0 Loop time of 0.71282 on 1 procs for 336 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 = -22.8962335886 -22.8962358654 -22.8962358654 Force two-norm initial, final = 0.00879935 2.42969e-06 Force max component initial, final = 0.00823538 2.31857e-06 Final line search alpha, max atom move = 1 2.31857e-06 Iterations, force evaluations = 336 671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62021 | 0.62021 | 0.62021 | 0.0 | 87.01 Neigh | 0.002845 | 0.002845 | 0.002845 | 0.0 | 0.40 Comm | 0.019045 | 0.019045 | 0.019045 | 0.0 | 2.67 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.05 Other | | 0.07024 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59536 ave 59536 max 59536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59536 Ave neighs/atom = 513.241 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 : 1457533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457533 -22.898301 -22.898301 -11.110291 2.7499642 -0.016742946 -36.064094 -22.898301 0 1457600 -22.898342 -22.898342 0.015234261 0.029369521 0.37402962 -0.35769635 -22.898342 0 1457700 -22.898343 -22.898343 -0.071366339 -0.1746461 -0.12307726 0.083624343 -22.898343 0 1457800 -22.898343 -22.898343 -0.046052301 0.083116371 -0.14604223 -0.075231046 -22.898343 0 1457900 -22.898343 -22.898343 -0.03689606 -0.028048742 -0.035399006 -0.047240433 -22.898343 0 1458000 -22.898343 -22.898343 -0.00013518448 0.00052838262 -0.0017273587 0.00079342264 -22.898343 0 1458100 -22.898343 -22.898343 -4.2708321e-07 4.2199249e-07 -2.4650693e-06 7.6182722e-07 -22.898343 0 1458170 -22.898343 -22.898343 -3.1857657e-10 -1.355929e-09 -1.8647771e-09 2.2649763e-09 -22.898343 0 Loop time of 1.02985 on 1 procs for 637 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 = -22.898301325 -22.8983426454 -22.8983426454 Force two-norm initial, final = 0.0389394 3.93653e-12 Force max component initial, final = 0.0374986 2.35506e-12 Final line search alpha, max atom move = 1 2.35506e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88813 | 0.88813 | 0.88813 | 0.0 | 86.24 Neigh | 0.0078468 | 0.0078468 | 0.0078468 | 0.0 | 0.76 Comm | 0.032334 | 0.032334 | 0.032334 | 0.0 | 3.14 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.06 Other | | 0.1007 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59544 ave 59544 max 59544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59544 Ave neighs/atom = 513.31 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 : 1458170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458170 -22.901935 -22.901935 -19.338702 5.3978765 -0.80446488 -62.609519 -22.901935 0 1458200 -22.902051 -22.902051 -1.2159035 -0.66688625 -1.2734733 -1.7073508 -22.902051 0 1458300 -22.902062 -22.902062 0.33511735 0.39208402 -0.075651042 0.68891906 -22.902062 0 1458400 -22.902063 -22.902063 -0.010696855 -0.031302211 0.055458122 -0.056246474 -22.902063 0 1458500 -22.902063 -22.902063 0.00080868123 0.00021303757 -0.0054893609 0.007702367 -22.902063 0 1458569 -22.902063 -22.902063 -7.2533672e-06 -4.9782893e-06 -9.6782041e-06 -7.1036081e-06 -22.902063 0 Loop time of 0.60111 on 1 procs for 399 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9019354264 -22.9020625231 -22.9020625231 Force two-norm initial, final = 0.0676636 4.01206e-07 Force max component initial, final = 0.0650937 8.01072e-08 Final line search alpha, max atom move = 0.5 4.00536e-08 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50432 | 0.50432 | 0.50432 | 0.0 | 83.90 Neigh | 0.014839 | 0.014839 | 0.014839 | 0.0 | 2.47 Comm | 0.020943 | 0.020943 | 0.020943 | 0.0 | 3.48 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.07 Other | | 0.06048 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59552 ave 59552 max 59552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59552 Ave neighs/atom = 513.379 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 : 1458569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458569 -22.907195 -22.907195 -27.538545 7.3529573 -1.2323665 -88.736225 -22.907195 0 1458600 -22.907435 -22.907435 -2.8789868 -2.6854007 -3.7606471 -2.1909126 -22.907435 0 1458700 -22.907455 -22.907455 -0.25084607 -0.10270417 0.091731935 -0.74156598 -22.907455 0 1458800 -22.907456 -22.907456 0.051687035 0.038113549 0.043536192 0.073411363 -22.907456 0 1458900 -22.907456 -22.907456 -0.00060203155 -0.0012891345 0.00052769207 -0.0010446522 -22.907456 0 1458924 -22.907456 -22.907456 3.8773319e-07 7.2816621e-06 -9.8332053e-06 3.7147428e-06 -22.907456 0 Loop time of 0.544947 on 1 procs for 355 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9071950025 -22.9074555788 -22.9074555788 Force two-norm initial, final = 0.0958862 8.37634e-07 Force max component initial, final = 0.092242 1.47963e-07 Final line search alpha, max atom move = 0.5 7.39815e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45145 | 0.45145 | 0.45145 | 0.0 | 82.84 Neigh | 0.018569 | 0.018569 | 0.018569 | 0.0 | 3.41 Comm | 0.019788 | 0.019788 | 0.019788 | 0.0 | 3.63 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.07 Other | | 0.05466 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59480 ave 59480 max 59480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59480 Ave neighs/atom = 512.759 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 : 1458924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458924 -22.914163 -22.914163 -35.231954 9.0713867 -1.0555404 -113.71171 -22.914163 0 1459000 -22.9146 -22.9146 2.9769013 3.677941 2.4122081 2.8405549 -22.9146 0 1459100 -22.914604 -22.914604 0.165821 0.17973953 0.17332245 0.144401 -22.914604 0 1459200 -22.914604 -22.914604 0.010948814 -0.022840092 0.17854018 -0.12285365 -22.914604 0 1459300 -22.914604 -22.914604 0.0043943841 0.00095207299 0.0028313337 0.0093997457 -22.914604 0 1459400 -22.914604 -22.914604 0.00070703517 0.00078450663 9.0351296e-05 0.0012462476 -22.914604 0 1459404 -22.914604 -22.914604 0.0001859237 -0.00012131912 -0.00016604702 0.00084513723 -22.914604 0 Loop time of 0.761672 on 1 procs for 480 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 = -22.914163332 -22.9146041358 -22.9146041358 Force two-norm initial, final = 0.122909 9.54416e-07 Force max component initial, final = 0.118176 8.78317e-07 Final line search alpha, max atom move = 1 8.78317e-07 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63131 | 0.63131 | 0.63131 | 0.0 | 82.89 Neigh | 0.024717 | 0.024717 | 0.024717 | 0.0 | 3.25 Comm | 0.027034 | 0.027034 | 0.027034 | 0.0 | 3.55 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.07 Other | | 0.07797 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 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 : 1459404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459404 -22.92292 -22.92292 -44.196392 8.9566239 -1.7070333 -139.83877 -22.92292 0 1459500 -22.923592 -22.923592 -0.5586531 -0.20944245 -0.7260781 -0.74043875 -22.923592 0 1459600 -22.923595 -22.923595 0.30108691 0.66479267 0.019140971 0.2193271 -22.923595 0 1459700 -22.923595 -22.923595 0.1791144 0.00085324103 0.21170417 0.32478579 -22.923595 0 1459800 -22.923596 -22.923596 -0.090086911 -0.12270968 -0.10467427 -0.04287678 -22.923596 0 1459900 -22.923596 -22.923596 0.00093439886 0.0034877235 0.0016937188 -0.0023782457 -22.923596 0 1460000 -22.923596 -22.923596 0.00014516632 -7.425149e-05 0.001285556 -0.00077580558 -22.923596 0 1460100 -22.923596 -22.923596 0.00015813186 0.00036845057 0.00013113925 -2.5194253e-05 -22.923596 0 1460200 -22.923596 -22.923596 4.8735238e-07 2.1613679e-07 2.2032927e-06 -9.5737241e-07 -22.923596 0 1460265 -22.923596 -22.923596 -1.5615182e-08 2.1105336e-08 -5.9322762e-08 -8.6281179e-09 -22.923596 0 Loop time of 1.29522 on 1 procs for 861 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 = -22.9229201526 -22.9235956096 -22.9235956096 Force two-norm initial, final = 0.150963 1.04326e-10 Force max component initial, final = 0.145285 6.16128e-11 Final line search alpha, max atom move = 1 6.16128e-11 Iterations, force evaluations = 861 1721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0947 | 1.0947 | 1.0947 | 0.0 | 84.52 Neigh | 0.023204 | 0.023204 | 0.023204 | 0.0 | 1.79 Comm | 0.045143 | 0.045143 | 0.045143 | 0.0 | 3.49 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.02 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.07 Other | | 0.1311 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59512 ave 59512 max 59512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59512 Ave neighs/atom = 513.034 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 : 1460265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460265 -22.93356 -22.93356 -52.623258 8.96911 -2.1717832 -164.6671 -22.93356 0 1460300 -22.934443 -22.934443 -1.6584483 -12.042307 5.2248981 1.8420635 -22.934443 0 1460400 -22.934514 -22.934514 -0.87666812 -1.5721978 -0.010010257 -1.0477963 -22.934514 0 1460500 -22.934516 -22.934516 -0.24675699 -0.13397523 -0.13999298 -0.46630277 -22.934516 0 1460600 -22.934516 -22.934516 -0.057229413 -0.15582059 -0.13725003 0.12138238 -22.934516 0 1460700 -22.934517 -22.934517 -0.0030782801 -0.039870331 -0.099509227 0.13014472 -22.934517 0 1460800 -22.934517 -22.934517 -0.0001262569 -0.00018016515 -4.2171208e-05 -0.00015643434 -22.934517 0 1460900 -22.934517 -22.934517 -8.0934086e-06 -3.1518757e-06 3.1442688e-06 -2.4272619e-05 -22.934517 0 1461000 -22.934517 -22.934517 -1.5973816e-07 -5.2478074e-07 -5.1180174e-07 5.57368e-07 -22.934517 0 1461080 -22.934517 -22.934517 -3.2766647e-07 -1.179723e-06 -2.6412087e-07 4.6084449e-07 -22.934517 0 Loop time of 1.7871 on 1 procs for 815 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 = -22.9335596996 -22.9345165268 -22.9345165268 Force two-norm initial, final = 0.17771 1.43418e-09 Force max component initial, final = 0.171017 1.22461e-09 Final line search alpha, max atom move = 1 1.22461e-09 Iterations, force evaluations = 815 1629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4689 | 1.4689 | 1.4689 | 0.0 | 82.20 Neigh | 0.052373 | 0.052373 | 0.052373 | 0.0 | 2.93 Comm | 0.045911 | 0.045911 | 0.045911 | 0.0 | 2.57 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.05 Other | | 0.2188 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 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 : 1461080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461080 -22.946152 -22.946152 -60.372702 7.7746376 -1.1091627 -187.78358 -22.946152 0 1461100 -22.94723 -22.94723 13.165762 22.058132 -3.4270123 20.866165 -22.94723 0 1461200 -22.947426 -22.947426 1.373229 -3.3726796 4.997475 2.4948916 -22.947426 0 1461300 -22.947428 -22.947428 0.28308521 1.1524873 -0.43833284 0.13510119 -22.947428 0 1461400 -22.947428 -22.947428 0.0053363483 0.012587549 0.0017709051 0.0016505912 -22.947428 0 1461500 -22.947428 -22.947428 1.7739171e-05 0.00090751293 -0.00025849364 -0.00059580178 -22.947428 0 1461600 -22.947428 -22.947428 0.0001105795 0.00019740785 0.00010609301 2.8237635e-05 -22.947428 0 1461700 -22.947428 -22.947428 0.000141461 0.00016604374 8.6282531e-05 0.00017205673 -22.947428 0 1461726 -22.947428 -22.947428 -7.4316241e-06 -1.4851716e-05 -7.6498295e-06 2.066734e-07 -22.947428 0 Loop time of 1.04678 on 1 procs for 646 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 = -22.9461522715 -22.9474279129 -22.9474279129 Force two-norm initial, final = 0.202614 2.96053e-08 Force max component initial, final = 0.194938 1.54088e-08 Final line search alpha, max atom move = 1 1.54088e-08 Iterations, force evaluations = 646 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84966 | 0.84966 | 0.84966 | 0.0 | 81.17 Neigh | 0.065039 | 0.065039 | 0.065039 | 0.0 | 6.21 Comm | 0.035222 | 0.035222 | 0.035222 | 0.0 | 3.36 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.06 Other | | 0.09602 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 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 : 1461726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461726 -22.960711 -22.960711 -68.5755 4.8940814 -0.028075411 -210.59251 -22.960711 0 1461800 -22.962288 -22.962288 15.59516 21.864604 17.279831 7.6410443 -22.962288 0 1461900 -22.962333 -22.962333 -0.32717587 -0.16841976 -0.47458018 -0.33852767 -22.962333 0 1462000 -22.962334 -22.962334 0.049764426 -0.064106588 0.53266511 -0.31926525 -22.962334 0 1462100 -22.962334 -22.962334 0.024468944 0.035797951 0.0023188068 0.035290073 -22.962334 0 1462200 -22.962334 -22.962334 7.9434441e-05 0.00047933382 -5.9287831e-05 -0.00018174267 -22.962334 0 1462300 -22.962334 -22.962334 -9.1965481e-07 -1.4417196e-06 2.316012e-06 -3.6332569e-06 -22.962334 0 1462400 -22.962334 -22.962334 -3.8065727e-07 -7.6693497e-07 -1.7736086e-07 -1.9767597e-07 -22.962334 0 1462413 -22.962334 -22.962334 -4.2778687e-09 -5.465345e-08 -3.7997719e-08 7.9817563e-08 -22.962334 0 Loop time of 1.18563 on 1 procs for 687 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 = -22.9607111272 -22.9623337157 -22.9623337157 Force two-norm initial, final = 0.227058 1.79019e-10 Force max component initial, final = 0.218507 8.28193e-11 Final line search alpha, max atom move = 1 8.28193e-11 Iterations, force evaluations = 687 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94796 | 0.94796 | 0.94796 | 0.0 | 79.95 Neigh | 0.044506 | 0.044506 | 0.044506 | 0.0 | 3.75 Comm | 0.042589 | 0.042589 | 0.042589 | 0.0 | 3.59 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.06 Other | | 0.1496 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 1462413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462413 -22.977102 -22.977102 -74.637017 0.57353031 1.1411313 -225.62571 -22.977102 0 1462500 -22.978987 -22.978987 7.4255351 6.7026729 13.290521 2.2834118 -22.978987 0 1462600 -22.979033 -22.979033 -1.0686508 -2.5907988 -0.44041501 -0.17473867 -22.979033 0 1462700 -22.979035 -22.979035 -0.2116991 0.0014051766 -0.10379181 -0.53271065 -22.979035 0 1462800 -22.979035 -22.979035 -0.0016859224 0.049841266 -0.046740992 -0.0081580417 -22.979035 0 1462900 -22.979035 -22.979035 0.0013762561 -0.011955903 0.0018794532 0.014205218 -22.979035 0 1463000 -22.979035 -22.979035 -0.016480912 -0.034043148 -0.021255614 0.0058560267 -22.979035 0 1463100 -22.979035 -22.979035 -0.0047688093 -0.0043118076 -0.0026967883 -0.007297832 -22.979035 0 1463106 -22.979035 -22.979035 -0.0014642969 -0.0017927817 -0.0013613469 -0.0012387622 -22.979035 0 Loop time of 1.76594 on 1 procs for 693 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 = -22.9771024874 -22.979035285 -22.979035285 Force two-norm initial, final = 0.243486 3.51702e-06 Force max component initial, final = 0.233974 1.85781e-06 Final line search alpha, max atom move = 1 1.85781e-06 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3544 | 1.3544 | 1.3544 | 0.0 | 76.69 Neigh | 0.093137 | 0.093137 | 0.093137 | 0.0 | 5.27 Comm | 0.086218 | 0.086218 | 0.086218 | 0.0 | 4.88 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.05 Other | | 0.2312 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 87 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 : 1463106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463106 -22.994897 -22.994897 -79.442241 -6.0440103 4.0572368 -236.33995 -22.994897 0 1463200 -22.997023 -22.997023 -1.3336707 -3.0092071 4.1607518 -5.1525568 -22.997023 0 1463300 -22.997048 -22.997048 0.16869728 0.1358982 0.14042792 0.22976573 -22.997048 0 1463400 -22.997049 -22.997049 0.088923456 0.063805175 0.11278075 0.090184443 -22.997049 0 1463500 -22.997049 -22.997049 0.0010368333 9.9340261e-05 -0.0046936199 0.0077047794 -22.997049 0 1463600 -22.997049 -22.997049 7.5573562e-06 0.00070301639 -0.00014360316 -0.00053674116 -22.997049 0 1463700 -22.997049 -22.997049 -0.00051169754 -0.00052963456 -0.00057148973 -0.00043396832 -22.997049 0 1463800 -22.997049 -22.997049 -3.1003e-06 -6.4841e-05 7.1570403e-05 -1.6030303e-05 -22.997049 0 1463846 -22.997049 -22.997049 1.6608721e-08 -8.5948412e-07 9.6956422e-07 -6.0253942e-08 -22.997049 0 Loop time of 1.64841 on 1 procs for 740 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9948969085 -22.9970485815 -22.9970485815 Force two-norm initial, final = 0.255214 4.36676e-09 Force max component initial, final = 0.244939 1.09736e-09 Final line search alpha, max atom move = 0.5 5.4868e-10 Iterations, force evaluations = 740 1479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3305 | 1.3305 | 1.3305 | 0.0 | 80.71 Neigh | 0.072913 | 0.072913 | 0.072913 | 0.0 | 4.42 Comm | 0.059922 | 0.059922 | 0.059922 | 0.0 | 3.64 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.06 Other | | 0.184 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 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 : 1463846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463846 -23.013239 -23.013239 -79.497132 -15.392478 8.8206468 -231.91957 -23.013239 0 1463900 -23.01531 -23.01531 0.78824379 -20.725147 7.6677781 15.4221 -23.01531 0 1464000 -23.015373 -23.015373 0.081505804 0.23208293 -0.007836777 0.020271255 -23.015373 0 1464100 -23.015376 -23.015376 0.048551377 0.24288016 -0.058466798 -0.038759235 -23.015376 0 1464200 -23.015376 -23.015376 0.034945379 0.037659058 0.0079972095 0.05917987 -23.015376 0 1464300 -23.015376 -23.015376 -6.2238699e-05 -0.00032846723 9.2601494e-05 4.9149645e-05 -23.015376 0 1464400 -23.015376 -23.015376 -1.1767533e-06 3.3492629e-06 -6.0775591e-06 -8.019635e-07 -23.015376 0 1464500 -23.015376 -23.015376 -5.9665109e-09 -2.5139219e-08 1.2775874e-08 -5.5361874e-09 -23.015376 0 1464567 -23.015376 -23.015376 9.7988661e-10 7.6165672e-10 9.4649024e-10 1.2315129e-09 -23.015376 0 Loop time of 1.37958 on 1 procs for 721 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 = -23.0132387082 -23.0153761699 -23.0153761699 Force two-norm initial, final = 0.251345 2.41774e-12 Force max component initial, final = 0.240211 1.27565e-12 Final line search alpha, max atom move = 1 1.27565e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1328 | 1.1328 | 1.1328 | 0.0 | 82.11 Neigh | 0.054481 | 0.054481 | 0.054481 | 0.0 | 3.95 Comm | 0.048118 | 0.048118 | 0.048118 | 0.0 | 3.49 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.06 Other | | 0.1431 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 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 : 1464567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464567 -23.030602 -23.030602 -74.983935 -26.315384 14.822768 -213.45919 -23.030602 0 1464600 -23.032254 -23.032254 -16.799572 -12.672938 -20.309777 -17.416001 -23.032254 0 1464700 -23.032405 -23.032405 -1.0328259 -0.63650765 -0.9724808 -1.4894893 -23.032405 0 1464800 -23.032407 -23.032407 -0.098063235 -0.064176257 -0.35645368 0.12644023 -23.032407 0 1464900 -23.032407 -23.032407 -0.00042810087 -0.00016717889 -0.00022573617 -0.00089138756 -23.032407 0 1464922 -23.032407 -23.032407 3.0201985e-06 -2.85302e-05 2.8878986e-05 8.7118097e-06 -23.032407 0 Loop time of 0.820872 on 1 procs for 355 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0306019695 -23.0324069122 -23.0324069122 Force two-norm initial, final = 0.232853 3.56335e-07 Force max component initial, final = 0.220961 6.72512e-08 Final line search alpha, max atom move = 0.5 3.36256e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61625 | 0.61625 | 0.61625 | 0.0 | 75.07 Neigh | 0.076599 | 0.076599 | 0.076599 | 0.0 | 9.33 Comm | 0.041084 | 0.041084 | 0.041084 | 0.0 | 5.00 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.05 Other | | 0.08638 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 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 : 1464922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464922 -23.04487 -23.04487 -60.310925 -37.524709 24.910663 -168.31873 -23.04487 0 1465000 -23.045981 -23.045981 0.95988244 1.5661827 1.9459417 -0.63247713 -23.045981 0 1465100 -23.045999 -23.045999 -0.29721598 -0.20324414 -0.84827212 0.15986831 -23.045999 0 1465200 -23.045999 -23.045999 0.0034071509 0.017025286 0.0090098428 -0.015813676 -23.045999 0 1465296 -23.045999 -23.045999 0.00016934568 0.00020242018 0.00033036113 -2.474429e-05 -23.045999 0 Loop time of 0.724923 on 1 procs for 374 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 = -23.0448700976 -23.0459989257 -23.0459989257 Force two-norm initial, final = 0.18807 5.91141e-07 Force max component initial, final = 0.174144 3.41623e-07 Final line search alpha, max atom move = 1 3.41623e-07 Iterations, force evaluations = 374 747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57317 | 0.57317 | 0.57317 | 0.0 | 79.07 Neigh | 0.053009 | 0.053009 | 0.053009 | 0.0 | 7.31 Comm | 0.026003 | 0.026003 | 0.026003 | 0.0 | 3.59 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.06 Other | | 0.07221 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59850 ave 59850 max 59850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59850 Ave neighs/atom = 515.948 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 : 1465296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465296 -23.053758 -23.053758 -38.991136 -48.737326 36.451379 -104.68746 -23.053758 0 1465300 -23.053973 -23.053973 -26.683881 34.5556 28.011325 -142.61857 -23.053973 0 1465400 -23.054175 -23.054175 0.26793558 0.20345036 0.20110003 0.39925635 -23.054175 0 1465500 -23.054175 -23.054175 -0.012875283 0.0032366658 -0.0095638004 -0.032298714 -23.054175 0 1465600 -23.054175 -23.054175 0.0039615196 0.016692168 0.010991307 -0.015798915 -23.054175 0 1465700 -23.054175 -23.054175 -0.0018157705 -0.0084038552 0.013012983 -0.01005644 -23.054175 0 1465800 -23.054175 -23.054175 -0.00070129588 -0.0068971589 0.008951185 -0.0041579137 -23.054175 0 1465900 -23.054175 -23.054175 0.0035923272 0.0048772887 0.005648708 0.00025098483 -23.054175 0 1466000 -23.054175 -23.054175 -0.0030574189 -0.041666381 -0.013314192 0.045808316 -23.054175 0 1466100 -23.054175 -23.054175 -0.0002163623 -0.00038758615 -0.00023199365 -2.950711e-05 -23.054175 0 1466200 -23.054175 -23.054175 -9.3910027e-06 -2.6691925e-05 -1.0063825e-05 8.5827425e-06 -23.054175 0 1466300 -23.054175 -23.054175 -2.7315265e-06 -9.110936e-06 5.7584955e-07 3.4050711e-07 -23.054175 0 1466368 -23.054175 -23.054175 -1.1813944e-08 4.4695463e-09 -2.4561482e-08 -1.5349897e-08 -23.054175 0 Loop time of 2.03973 on 1 procs for 1072 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0537580776 -23.0541754693 -23.0541754693 Force two-norm initial, final = 0.129501 5.26028e-10 Force max component initial, final = 0.108268 1.22909e-10 Final line search alpha, max atom move = 0.5 6.14547e-11 Iterations, force evaluations = 1072 2143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7155 | 1.7155 | 1.7155 | 0.0 | 84.11 Neigh | 0.02334 | 0.02334 | 0.02334 | 0.0 | 1.14 Comm | 0.068073 | 0.068073 | 0.068073 | 0.0 | 3.34 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.02 Modify | 0.001385 | 0.001385 | 0.001385 | 0.0 | 0.07 Other | | 0.2311 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 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 : 1466368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466368 -23.056089 -23.056089 -8.9469313 -52.849279 49.155 -23.146515 -23.056089 0 1466400 -23.05612 -23.05612 1.1321629 5.3944873 0.074048174 -2.0720469 -23.05612 0 1466500 -23.056121 -23.056121 -0.048574372 -0.060394156 -0.086879495 0.0015505355 -23.056121 0 1466600 -23.056121 -23.056121 0.020692034 0.028347511 0.038688127 -0.0049595351 -23.056121 0 1466700 -23.056121 -23.056121 0.017253992 0.030613308 0.030803449 -0.0096547801 -23.056121 0 1466800 -23.056121 -23.056121 0.0048851733 0.007753646 0.0089484723 -0.0020465983 -23.056121 0 1466818 -23.056121 -23.056121 -0.0025479927 -0.0017227626 -0.0019531227 -0.0039680929 -23.056121 0 Loop time of 0.78025 on 1 procs for 450 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 = -23.0560891124 -23.0561214128 -23.0561214128 Force two-norm initial, final = 0.0787498 5.23081e-06 Force max component initial, final = 0.0546436 4.10286e-06 Final line search alpha, max atom move = 1 4.10286e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66069 | 0.66069 | 0.66069 | 0.0 | 84.68 Neigh | 0.0027649 | 0.0027649 | 0.0027649 | 0.0 | 0.35 Comm | 0.027987 | 0.027987 | 0.027987 | 0.0 | 3.59 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.07 Other | | 0.08809 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 1466818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466818 -23.052552 -23.052552 17.120134 -52.202836 55.407499 48.155739 -23.052552 0 1466900 -23.052644 -23.052644 -0.18649268 -1.4893387 2.7271328 -1.7972722 -23.052644 0 1467000 -23.052646 -23.052646 -0.36653841 -0.17962753 -0.49223173 -0.42775597 -23.052646 0 1467100 -23.052647 -23.052647 -0.24530265 -0.10249625 -0.46778252 -0.16562919 -23.052647 0 1467200 -23.052647 -23.052647 -0.0077304406 -0.023007153 -0.013346074 0.013161905 -23.052647 0 1467300 -23.052647 -23.052647 -0.014075477 -0.011128821 -0.022537852 -0.008559759 -23.052647 0 1467400 -23.052647 -23.052647 -0.003221356 -0.0021658541 -0.0043055027 -0.0031927111 -23.052647 0 1467500 -23.052647 -23.052647 -0.00011676821 -0.00013948156 -0.00011271229 -9.8110778e-05 -23.052647 0 1467537 -23.052647 -23.052647 -2.6095406e-06 3.5774849e-08 -5.3779224e-06 -2.4864743e-06 -23.052647 0 Loop time of 1.52959 on 1 procs for 719 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0525523849 -23.0526467433 -23.0526467433 Force two-norm initial, final = 0.0944075 2.03262e-08 Force max component initial, final = 0.0572856 5.55957e-09 Final line search alpha, max atom move = 0.5 2.77978e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2682 | 1.2682 | 1.2682 | 0.0 | 82.91 Neigh | 0.015082 | 0.015082 | 0.015082 | 0.0 | 0.99 Comm | 0.061362 | 0.061362 | 0.061362 | 0.0 | 4.01 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.06 Other | | 0.1838 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59906 ave 59906 max 59906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59906 Ave neighs/atom = 516.431 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467537 -23.058767 -23.058767 -31.216275 -6.1897982 -5.3329182 -82.12611 -23.058767 0 1467600 -23.059013 -23.059013 1.2102745 0.18240052 2.4098261 1.038597 -23.059013 0 1467700 -23.059018 -23.059018 -0.043318076 0.11660973 -0.18347581 -0.063088149 -23.059018 0 1467800 -23.059018 -23.059018 -0.09606846 -0.039094525 -0.15341628 -0.095694571 -23.059018 0 1467900 -23.059018 -23.059018 -0.02579647 -0.034855155 -0.077949152 0.035414897 -23.059018 0 1468000 -23.059018 -23.059018 0.00054127825 8.2844598e-05 0.00092409732 0.00061689283 -23.059018 0 1468100 -23.059018 -23.059018 2.0531242e-06 1.2392752e-05 9.8147323e-06 -1.6048112e-05 -23.059018 0 1468200 -23.059018 -23.059018 2.2146357e-08 2.9883654e-08 3.0214883e-08 6.3405343e-09 -23.059018 0 1468236 -23.059018 -23.059018 -2.1805952e-09 -1.5649849e-08 8.5627607e-10 8.251787e-09 -23.059018 0 Loop time of 1.3689 on 1 procs for 699 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 = -23.0587667509 -23.0590179931 -23.0590179931 Force two-norm initial, final = 0.0891896 1.84056e-11 Force max component initial, final = 0.084918 1.61787e-11 Final line search alpha, max atom move = 1 1.61787e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1404 | 1.1404 | 1.1404 | 0.0 | 83.31 Neigh | 0.02652 | 0.02652 | 0.02652 | 0.0 | 1.94 Comm | 0.045474 | 0.045474 | 0.045474 | 0.0 | 3.32 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.06 Other | | 0.1555 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468236 -23.0527 -23.0527 31.359896 -51.158824 61.739744 83.498767 -23.0527 0 1468300 -23.052943 -23.052943 -0.59997277 -0.90710015 -0.23465769 -0.65816048 -23.052943 0 1468400 -23.052951 -23.052951 0.69729693 0.18516014 1.3648467 0.54188397 -23.052951 0 1468500 -23.052952 -23.052952 0.072135471 0.076188244 0.1047428 0.035475369 -23.052952 0 1468600 -23.052952 -23.052952 0.00049147909 -0.0050550062 -0.016220213 0.022749656 -23.052952 0 1468700 -23.052952 -23.052952 -0.00059161499 -0.00062601943 -0.0025804185 0.0014315929 -23.052952 0 1468800 -23.052952 -23.052952 0.00028282464 0.0009396195 0.0001818439 -0.00027298949 -23.052952 0 1468900 -23.052952 -23.052952 -0.00016299699 -0.00020038815 -0.00018682604 -0.00010177678 -23.052952 0 1468931 -23.052952 -23.052952 -7.413172e-06 -1.5509801e-05 -1.7827751e-05 1.1098036e-05 -23.052952 0 Loop time of 1.35899 on 1 procs for 695 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 = -23.0526999143 -23.0529516576 -23.0529516576 Force two-norm initial, final = 0.122627 4.06296e-08 Force max component initial, final = 0.0863214 1.843e-08 Final line search alpha, max atom move = 1 1.843e-08 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1444 | 1.1444 | 1.1444 | 0.0 | 84.21 Neigh | 0.023893 | 0.023893 | 0.023893 | 0.0 | 1.76 Comm | 0.045943 | 0.045943 | 0.045943 | 0.0 | 3.38 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.07 Other | | 0.1436 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 19 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 : 1468931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468931 -23.044507 -23.044507 41.334937 -43.629502 56.382194 111.25212 -23.044507 0 1469000 -23.044927 -23.044927 -1.392524 -4.3641552 -2.7164142 2.9029975 -23.044927 0 1469100 -23.044933 -23.044933 -0.040953279 -0.28494356 0.073354744 0.088728983 -23.044933 0 1469200 -23.044934 -23.044934 -0.059729268 0.092921094 -0.048785155 -0.22332374 -23.044934 0 1469300 -23.044934 -23.044934 0.013578958 -0.12100689 0.15393772 0.0078060359 -23.044934 0 1469400 -23.044934 -23.044934 0.018280153 0.030242937 -0.035097822 0.059695346 -23.044934 0 1469500 -23.044934 -23.044934 0.0058408837 -0.0097615444 0.020090863 0.0071933323 -23.044934 0 1469600 -23.044934 -23.044934 0.0079850203 0.016733679 0.00010445674 0.0071169257 -23.044934 0 1469700 -23.044934 -23.044934 0.0010062758 -0.00016263936 0.0028894896 0.00029197727 -23.044934 0 1469800 -23.044934 -23.044934 2.3833291e-06 5.8291938e-06 2.5172901e-06 -1.1964966e-06 -23.044934 0 1469900 -23.044934 -23.044934 2.2163005e-08 2.6190943e-08 3.2360256e-08 7.9378164e-09 -23.044934 0 1469934 -23.044934 -23.044934 1.6785573e-09 3.0301648e-09 -5.1440571e-12 2.0106512e-09 -23.044934 0 Loop time of 1.79046 on 1 procs for 1003 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 = -23.0445065689 -23.044933647 -23.044933647 Force two-norm initial, final = 0.141201 6.6017e-12 Force max component initial, final = 0.115033 3.13448e-12 Final line search alpha, max atom move = 1 3.13448e-12 Iterations, force evaluations = 1003 2005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5104 | 1.5104 | 1.5104 | 0.0 | 84.36 Neigh | 0.01676 | 0.01676 | 0.01676 | 0.0 | 0.94 Comm | 0.062789 | 0.062789 | 0.062789 | 0.0 | 3.51 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.0013189 | 0.0013189 | 0.0013189 | 0.0 | 0.07 Other | | 0.199 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 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 : 1469934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469934 -23.036162 -23.036162 43.356393 -36.484467 49.65398 116.89967 -23.036162 0 1470000 -23.036608 -23.036608 -1.6238883 -1.4699296 -2.1479161 -1.2538192 -23.036608 0 1470100 -23.036619 -23.036619 -0.35028617 0.043543007 -0.36847786 -0.72592365 -23.036619 0 1470200 -23.036619 -23.036619 -0.0016309509 -0.11832323 0.34889619 -0.23546581 -23.036619 0 1470300 -23.036619 -23.036619 -0.0027848775 0.0046496851 -0.0096016105 -0.0034027071 -23.036619 0 1470400 -23.036619 -23.036619 -0.0044413106 -0.0039115081 -0.0073639442 -0.0020484793 -23.036619 0 1470443 -23.036619 -23.036619 0.0068167046 0.0088500563 0.012920887 -0.00132083 -23.036619 0 Loop time of 0.914413 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 = -23.0361617063 -23.0366186596 -23.0366186596 Force two-norm initial, final = 0.141623 1.68107e-05 Force max component initial, final = 0.120901 1.33652e-05 Final line search alpha, max atom move = 1 1.33652e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75565 | 0.75565 | 0.75565 | 0.0 | 82.64 Neigh | 0.026649 | 0.026649 | 0.026649 | 0.0 | 2.91 Comm | 0.032551 | 0.032551 | 0.032551 | 0.0 | 3.56 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.07 Other | | 0.09874 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59829 ave 59829 max 59829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59829 Ave neighs/atom = 515.767 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 : 1470443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470443 -23.028715 -23.028715 39.534475 -28.4095 41.273625 105.7393 -23.028715 0 1470500 -23.029077 -23.029077 0.82058542 3.3874444 -5.035592 4.1099039 -23.029077 0 1470600 -23.029089 -23.029089 0.14041649 0.23033145 0.29166684 -0.10074882 -23.029089 0 1470700 -23.02909 -23.02909 0.4596375 0.3106093 0.41952449 0.64877872 -23.02909 0 1470800 -23.02909 -23.02909 0.089699515 -0.048661548 0.1451857 0.1725744 -23.02909 0 1470900 -23.02909 -23.02909 -0.006501351 -0.02812921 0.024254471 -0.015629314 -23.02909 0 1471000 -23.02909 -23.02909 0.0015104626 0.0044832017 0.00089853826 -0.00085035216 -23.02909 0 1471100 -23.02909 -23.02909 0.00046281986 0.00086264595 0.0005424113 -1.6597667e-05 -23.02909 0 1471149 -23.02909 -23.02909 1.9650612e-07 2.1361503e-05 2.2025099e-05 -4.2797083e-05 -23.02909 0 Loop time of 1.2586 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0287151551 -23.0290898124 -23.0290898124 Force two-norm initial, final = 0.125613 2.44826e-07 Force max component initial, final = 0.109385 4.4271e-08 Final line search alpha, max atom move = 0.5 2.21355e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0425 | 1.0425 | 1.0425 | 0.0 | 82.83 Neigh | 0.034512 | 0.034512 | 0.034512 | 0.0 | 2.74 Comm | 0.044618 | 0.044618 | 0.044618 | 0.0 | 3.55 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.07 Other | | 0.1359 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59813 ave 59813 max 59813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59813 Ave neighs/atom = 515.629 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 : 1471149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471149 -23.022749 -23.022749 31.272803 -21.522655 30.413444 84.92762 -23.022749 0 1471200 -23.022986 -23.022986 -0.57904734 -1.0781753 0.41347941 -1.0724462 -23.022986 0 1471300 -23.022993 -23.022993 -0.13829481 -0.55815602 -0.49444587 0.63771747 -23.022993 0 1471400 -23.022994 -23.022994 -0.044999225 -0.080393733 -0.04193518 -0.012668761 -23.022994 0 1471500 -23.022994 -23.022994 -0.014969617 -0.013639517 -0.02469759 -0.0065717433 -23.022994 0 1471591 -23.022994 -23.022994 0.0033947377 0.0026191535 0.0043853528 0.0031797069 -23.022994 0 Loop time of 0.786793 on 1 procs for 442 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 = -23.0227490935 -23.0229935375 -23.0229935375 Force two-norm initial, final = 0.0996883 6.96383e-06 Force max component initial, final = 0.087876 4.53827e-06 Final line search alpha, max atom move = 1 4.53827e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65187 | 0.65187 | 0.65187 | 0.0 | 82.85 Neigh | 0.020458 | 0.020458 | 0.020458 | 0.0 | 2.60 Comm | 0.028052 | 0.028052 | 0.028052 | 0.0 | 3.57 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.07 Other | | 0.08576 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59805 ave 59805 max 59805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59805 Ave neighs/atom = 515.56 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 : 1471591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471591 -23.018557 -23.018557 22.061337 -14.048169 20.100847 60.131332 -23.018557 0 1471600 -23.018644 -23.018644 -8.7524699 24.911898 -18.339477 -32.829831 -23.018644 0 1471700 -23.01868 -23.01868 0.0094676988 0.091182033 0.078199347 -0.14097828 -23.01868 0 1471800 -23.01868 -23.01868 -0.02848943 0.051943875 -0.047845653 -0.089566512 -23.01868 0 1471900 -23.01868 -23.01868 -0.050674384 -0.13179257 -0.037046523 0.016815946 -23.01868 0 1472000 -23.01868 -23.01868 0.00023267803 0.00013670392 0.00025310613 0.00030822404 -23.01868 0 1472100 -23.01868 -23.01868 2.0320889e-05 5.4212672e-05 1.7626286e-05 -1.087629e-05 -23.01868 0 1472200 -23.01868 -23.01868 5.4588341e-08 -1.2275956e-07 3.0864743e-07 -2.2122841e-08 -23.01868 0 1472283 -23.01868 -23.01868 -1.1621406e-08 -3.0613149e-09 -1.6336315e-08 -1.5466588e-08 -23.01868 0 Loop time of 1.23858 on 1 procs for 692 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 = -23.0185569352 -23.0186798615 -23.0186798615 Force two-norm initial, final = 0.069835 2.46662e-11 Force max component initial, final = 0.0622305 1.69085e-11 Final line search alpha, max atom move = 1 1.69085e-11 Iterations, force evaluations = 692 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0365 | 1.0365 | 1.0365 | 0.0 | 83.69 Neigh | 0.017355 | 0.017355 | 0.017355 | 0.0 | 1.40 Comm | 0.044577 | 0.044577 | 0.044577 | 0.0 | 3.60 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.07 Other | | 0.139 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59781 ave 59781 max 59781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59781 Ave neighs/atom = 515.353 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 : 1472283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472283 -23.016299 -23.016299 12.511726 -7.6446643 11.673571 33.506272 -23.016299 0 1472300 -23.01633 -23.01633 3.8221155 4.2569891 4.3167067 2.8926507 -23.01633 0 1472400 -23.016336 -23.016336 1.2411218 1.4683838 1.8344361 0.42054544 -23.016336 0 1472500 -23.016336 -23.016336 -0.070394166 -0.10019082 -0.36760899 0.25661731 -23.016336 0 1472600 -23.016337 -23.016337 0.091193689 0.11378754 0.22297851 -0.063184982 -23.016337 0 1472700 -23.016337 -23.016337 0.0020439497 -0.0046649956 0.0034668595 0.0073299851 -23.016337 0 1472800 -23.016337 -23.016337 0.00055118184 -0.0017505605 0.0011417355 0.0022623705 -23.016337 0 1472900 -23.016337 -23.016337 0.00077176849 0.00050177339 -0.0010814947 0.0028950267 -23.016337 0 1472989 -23.016337 -23.016337 -6.4252141e-07 5.2192022e-07 1.4240602e-05 -1.6690086e-05 -23.016337 0 Loop time of 1.22725 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0162990529 -23.0163365682 -23.0163365682 Force two-norm initial, final = 0.0389613 3.23621e-07 Force max component initial, final = 0.0346806 4.85336e-08 Final line search alpha, max atom move = 0.5 2.42668e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.034 | 1.034 | 1.034 | 0.0 | 84.25 Neigh | 0.011145 | 0.011145 | 0.011145 | 0.0 | 0.91 Comm | 0.044059 | 0.044059 | 0.044059 | 0.0 | 3.59 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.07 Other | | 0.1369 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 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 : 1472989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472989 -23.016028 -23.016028 1.6728839 -1.0442162 1.520619 4.5422487 -23.016028 0 1473000 -23.016029 -23.016029 0.050234244 -0.81902828 -0.14434666 1.1140777 -23.016029 0 1473100 -23.016029 -23.016029 -0.0012952657 -0.001463575 -0.0013811072 -0.0010411148 -23.016029 0 1473200 -23.016029 -23.016029 -7.1638992e-05 -2.4450573e-05 -6.2031752e-05 -0.00012843465 -23.016029 0 1473300 -23.016029 -23.016029 1.1767583e-08 -1.770652e-07 3.453096e-07 -1.3294164e-07 -23.016029 0 1473376 -23.016029 -23.016029 -4.8659046e-08 -4.1895627e-08 -4.8062787e-08 -5.6018723e-08 -23.016029 0 Loop time of 0.684882 on 1 procs for 387 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 = -23.0160283723 -23.0160291275 -23.0160291275 Force two-norm initial, final = 0.005286 8.83643e-11 Force max component initial, final = 0.00470182 5.79866e-11 Final line search alpha, max atom move = 1 5.79866e-11 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58423 | 0.58423 | 0.58423 | 0.0 | 85.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023891 | 0.023891 | 0.023891 | 0.0 | 3.49 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.07 Other | | 0.07616 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473376 -23.017743 -23.017743 -9.3280301 3.9801252 -7.9890179 -23.975198 -23.017743 0 1473400 -23.017759 -23.017759 0.91622 2.2416071 3.920951 -3.4138981 -23.017759 0 1473500 -23.017762 -23.017762 0.6403052 0.61487712 -0.053800324 1.3598388 -23.017762 0 1473600 -23.017762 -23.017762 -0.02717266 0.13434572 -0.10118522 -0.11467848 -23.017762 0 1473700 -23.017762 -23.017762 0.057303712 0.0037022651 0.12909957 0.039109296 -23.017762 0 1473800 -23.017762 -23.017762 -0.01087863 -0.005023888 -0.017465582 -0.01014642 -23.017762 0 1473900 -23.017762 -23.017762 0.00042056113 0.00046134925 0.00038583789 0.00041449626 -23.017762 0 1474000 -23.017762 -23.017762 -2.839458e-05 -3.7195803e-05 -2.2827485e-05 -2.5160453e-05 -23.017762 0 1474082 -23.017762 -23.017762 1.1002083e-08 -1.4721016e-07 3.6631393e-07 -1.8609752e-07 -23.017762 0 Loop time of 1.2682 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0177425662 -23.0177617253 -23.0177617253 Force two-norm initial, final = 0.0274452 3.17654e-09 Force max component initial, final = 0.0248177 9.27735e-10 Final line search alpha, max atom move = 0.5 4.63867e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0748 | 1.0748 | 1.0748 | 0.0 | 84.75 Neigh | 0.0083773 | 0.0083773 | 0.0083773 | 0.0 | 0.66 Comm | 0.044182 | 0.044182 | 0.044182 | 0.0 | 3.48 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.07 Other | | 0.1398 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 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 : 1474082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474082 -23.021406 -23.021406 -17.654322 12.478618 -16.404671 -49.036914 -23.021406 0 1474100 -23.021482 -23.021482 1.6584798 1.4987515 0.89382305 2.5828648 -23.021482 0 1474200 -23.021492 -23.021492 0.38585316 0.50472106 0.19061661 0.46222182 -23.021492 0 1474300 -23.021492 -23.021492 0.0066895056 -0.0096095383 0.010625053 0.019053002 -23.021492 0 1474400 -23.021492 -23.021492 0.0013246615 0.0010226232 0.0023380987 0.00061326272 -23.021492 0 1474500 -23.021492 -23.021492 3.3219244e-06 8.1722643e-06 4.0776546e-06 -2.2841456e-06 -23.021492 0 1474600 -23.021492 -23.021492 -2.1649783e-07 -2.9555494e-07 -9.1304817e-08 -2.6263373e-07 -23.021492 0 1474660 -23.021492 -23.021492 -3.696156e-09 -2.2411675e-09 -1.5086096e-09 -7.338691e-09 -23.021492 0 Loop time of 1.06817 on 1 procs for 578 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 = -23.0214060119 -23.0214922857 -23.0214922857 Force two-norm initial, final = 0.057159 9.43687e-12 Force max component initial, final = 0.0507571 7.59627e-12 Final line search alpha, max atom move = 1 7.59627e-12 Iterations, force evaluations = 578 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89386 | 0.89386 | 0.89386 | 0.0 | 83.68 Neigh | 0.020547 | 0.020547 | 0.020547 | 0.0 | 1.92 Comm | 0.037126 | 0.037126 | 0.037126 | 0.0 | 3.48 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.07 Other | | 0.1157 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 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 : 1474660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474660 -23.026893 -23.026893 -26.817242 18.012148 -25.443304 -73.020569 -23.026893 0 1474700 -23.027074 -23.027074 -5.3201728 -10.615591 1.0010822 -6.3460094 -23.027074 0 1474800 -23.027086 -23.027086 0.45179127 0.63283183 0.13093457 0.5916074 -23.027086 0 1474900 -23.027086 -23.027086 0.026311116 0.066348068 0.031563528 -0.018978249 -23.027086 0 1475000 -23.027086 -23.027086 -0.038360307 -0.055005566 -0.0089037064 -0.051171647 -23.027086 0 1475062 -23.027086 -23.027086 0.00045077118 -0.0021107557 -0.00067146678 0.004134536 -23.027086 0 Loop time of 0.746968 on 1 procs for 402 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 = -23.0268926408 -23.0270860539 -23.0270860539 Force two-norm initial, final = 0.08528 8.7966e-06 Force max component initial, final = 0.0755736 4.27921e-06 Final line search alpha, max atom move = 1 4.27921e-06 Iterations, force evaluations = 402 803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61722 | 0.61722 | 0.61722 | 0.0 | 82.63 Neigh | 0.023324 | 0.023324 | 0.023324 | 0.0 | 3.12 Comm | 0.026384 | 0.026384 | 0.026384 | 0.0 | 3.53 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.07 Other | | 0.07941 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 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 : 1475062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475062 -23.033945 -23.033945 -33.65252 24.264593 -33.710677 -91.511477 -23.033945 0 1475100 -23.03424 -23.03424 -0.99641158 -1.4340717 -0.31797146 -1.2371916 -23.03424 0 1475200 -23.034258 -23.034258 0.17847732 0.21667638 0.18920096 0.12955462 -23.034258 0 1475300 -23.034258 -23.034258 0.48911714 0.79917484 0.56641843 0.10175815 -23.034258 0 1475400 -23.034258 -23.034258 0.11037177 0.0087355489 0.26316535 0.059214415 -23.034258 0 1475500 -23.034259 -23.034259 -0.072137235 -0.11909993 0.030727151 -0.12803893 -23.034259 0 1475600 -23.034259 -23.034259 0.0083674296 0.0083898647 0.0033260681 0.013386356 -23.034259 0 1475659 -23.034259 -23.034259 0.00037255277 0.0032937855 -0.0092997009 0.0071235736 -23.034259 0 Loop time of 1.07447 on 1 procs for 597 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 = -23.0339451608 -23.0342586045 -23.0342586045 Force two-norm initial, final = 0.107944 1.47388e-05 Force max component initial, final = 0.0946948 9.62163e-06 Final line search alpha, max atom move = 1 9.62163e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90023 | 0.90023 | 0.90023 | 0.0 | 83.78 Neigh | 0.018078 | 0.018078 | 0.018078 | 0.0 | 1.68 Comm | 0.037739 | 0.037739 | 0.037739 | 0.0 | 3.51 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.07 Other | | 0.1174 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 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 : 1475659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475659 -23.042059 -23.042059 -38.546151 30.787179 -41.394327 -105.03131 -23.042059 0 1475700 -23.042452 -23.042452 1.1091322 -0.45756441 1.9445521 1.840409 -23.042452 0 1475800 -23.042469 -23.042469 0.065750089 0.27458719 -0.28819731 0.2108604 -23.042469 0 1475900 -23.042471 -23.042471 0.0013529036 -0.11825899 0.069520676 0.052797026 -23.042471 0 1476000 -23.042471 -23.042471 -0.0086228193 -0.0067426505 -0.0096901341 -0.0094356734 -23.042471 0 1476100 -23.042471 -23.042471 0.00080537106 0.00097225292 0.0012136489 0.00023021141 -23.042471 0 1476200 -23.042471 -23.042471 7.9587172e-07 1.3105562e-06 1.389341e-06 -3.1228205e-07 -23.042471 0 1476300 -23.042471 -23.042471 2.2968252e-08 1.7997749e-08 7.6049159e-09 4.3302092e-08 -23.042471 0 1476362 -23.042471 -23.042471 6.3155683e-10 1.9988044e-09 5.3001424e-10 -6.3414819e-10 -23.042471 0 Loop time of 1.30602 on 1 procs for 703 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 = -23.0420594156 -23.0424711076 -23.0424711076 Force two-norm initial, final = 0.125458 5.52127e-12 Force max component initial, final = 0.108662 2.06712e-12 Final line search alpha, max atom move = 1 2.06712e-12 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0902 | 1.0902 | 1.0902 | 0.0 | 83.48 Neigh | 0.027579 | 0.027579 | 0.027579 | 0.0 | 2.11 Comm | 0.045656 | 0.045656 | 0.045656 | 0.0 | 3.50 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.07 Other | | 0.1415 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 1476362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476362 -23.050384 -23.050384 -38.883777 37.701445 -48.777882 -105.57489 -23.050384 0 1476400 -23.050779 -23.050779 -1.1961271 -2.9128149 -0.82674917 0.15118291 -23.050779 0 1476500 -23.050806 -23.050806 1.6359167 1.8950342 -0.43245033 3.4451662 -23.050806 0 1476600 -23.050807 -23.050807 0.17022519 0.14128487 0.020438949 0.34895176 -23.050807 0 1476700 -23.050807 -23.050807 0.081204622 0.19038415 -0.012610167 0.065839887 -23.050807 0 1476800 -23.050807 -23.050807 -0.0037057276 0.00032126682 -0.030712093 0.019273644 -23.050807 0 1476900 -23.050807 -23.050807 0.0021207154 0.0017890419 0.0016524743 0.00292063 -23.050807 0 1477000 -23.050807 -23.050807 -0.0004838637 -3.5443283e-05 -0.00073281111 -0.00068333671 -23.050807 0 1477068 -23.050807 -23.050807 -2.4089325e-06 -2.4654149e-06 -1.4801617e-06 -3.2812208e-06 -23.050807 0 Loop time of 1.32271 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.050383545 -23.0508074622 -23.0508074622 Force two-norm initial, final = 0.130771 1.54898e-08 Force max component initial, final = 0.109197 3.39401e-09 Final line search alpha, max atom move = 0.5 1.697e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0943 | 1.0943 | 1.0943 | 0.0 | 82.73 Neigh | 0.03559 | 0.03559 | 0.03559 | 0.0 | 2.69 Comm | 0.047049 | 0.047049 | 0.047049 | 0.0 | 3.56 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.07 Other | | 0.1447 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 1477068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477068 -23.057488 -23.057488 -31.858251 45.684474 -54.198918 -87.06031 -23.057488 0 1477100 -23.057774 -23.057774 0.55323099 0.44742878 1.7695733 -0.55730912 -23.057774 0 1477200 -23.057789 -23.057789 -0.35164094 -1.2749174 -0.81365711 1.0336517 -23.057789 0 1477300 -23.05779 -23.05779 0.16523357 0.2267529 0.35529187 -0.086344046 -23.05779 0 1477400 -23.05779 -23.05779 -0.1712085 -0.24829627 -0.15795451 -0.10737472 -23.05779 0 1477500 -23.05779 -23.05779 -0.0018139533 -0.00070012653 0.0058465962 -0.01058833 -23.05779 0 1477564 -23.05779 -23.05779 -0.00022158259 -0.0006765764 -0.00036061944 0.00037244807 -23.05779 0 Loop time of 0.911977 on 1 procs for 496 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 = -23.057487669 -23.0577901594 -23.0577901594 Force two-norm initial, final = 0.119451 1.22646e-06 Force max component initial, final = 0.090026 6.99329e-07 Final line search alpha, max atom move = 1 6.99329e-07 Iterations, force evaluations = 496 991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76544 | 0.76544 | 0.76544 | 0.0 | 83.93 Neigh | 0.013535 | 0.013535 | 0.013535 | 0.0 | 1.48 Comm | 0.032031 | 0.032031 | 0.032031 | 0.0 | 3.51 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.07 Other | | 0.1002 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 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 : 1477564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477564 -23.061359 -23.061359 -16.747997 53.16888 -56.79824 -46.61463 -23.061359 0 1477600 -23.061452 -23.061452 0.14994906 0.42497947 0.17212324 -0.14725554 -23.061452 0 1477700 -23.061456 -23.061456 0.004357813 0.0026511284 0.01962423 -0.009201919 -23.061456 0 1477800 -23.061456 -23.061456 -0.0018393209 -0.01042443 -0.0018462283 0.0067526956 -23.061456 0 1477900 -23.061456 -23.061456 0.00014957705 0.00011060016 0.00026995132 6.8179677e-05 -23.061456 0 1477919 -23.061456 -23.061456 -4.7963952e-08 -1.1740769e-05 1.3697918e-05 -2.1010406e-06 -23.061456 0 Loop time of 0.650583 on 1 procs for 355 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.061358738 -23.0614555975 -23.0614555975 Force two-norm initial, final = 0.0949861 3.90446e-08 Force max component initial, final = 0.0587219 1.41636e-08 Final line search alpha, max atom move = 0.5 7.08181e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54425 | 0.54425 | 0.54425 | 0.0 | 83.66 Neigh | 0.012413 | 0.012413 | 0.012413 | 0.0 | 1.91 Comm | 0.022865 | 0.022865 | 0.022865 | 0.0 | 3.51 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.07 Other | | 0.07051 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 1477919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477919 -23.059811 -23.059811 8.2128203 58.379202 -54.100942 20.360201 -23.059811 0 1478000 -23.05984 -23.05984 -0.031804782 0.026303521 -0.44619159 0.32447373 -23.05984 0 1478100 -23.05984 -23.05984 0.010881958 0.018016498 0.0079407707 0.0066886043 -23.05984 0 1478200 -23.05984 -23.05984 -0.00028406754 -3.9221175e-05 -0.00034404609 -0.00046893534 -23.05984 0 1478274 -23.05984 -23.05984 5.4231862e-09 -3.0141692e-08 6.8358798e-08 -2.1947548e-08 -23.05984 0 Loop time of 0.64331 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0598110578 -23.0598398613 -23.0598398613 Force two-norm initial, final = 0.0851886 6.64235e-09 Force max component initial, final = 0.0603505 1.26289e-09 Final line search alpha, max atom move = 0.5 6.31446e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54105 | 0.54105 | 0.54105 | 0.0 | 84.10 Neigh | 0.008508 | 0.008508 | 0.008508 | 0.0 | 1.32 Comm | 0.022696 | 0.022696 | 0.022696 | 0.0 | 3.53 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.07 Other | | 0.0705 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 1478274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478274 -23.05152 -23.05152 39.487343 58.154049 -46.634025 106.94201 -23.05152 0 1478300 -23.051899 -23.051899 -5.246536 11.115835 -15.719868 -11.135575 -23.051899 0 1478400 -23.051927 -23.051927 0.069750069 0.0031769036 -0.17273168 0.37880498 -23.051927 0 1478500 -23.051927 -23.051927 0.030965453 0.028717297 0.043710296 0.020468767 -23.051927 0 1478600 -23.051927 -23.051927 -0.0075783711 -0.00089970023 -0.0090186495 -0.012816764 -23.051927 0 1478700 -23.051927 -23.051927 -0.0066101518 -0.0038852295 -0.0040437607 -0.011901465 -23.051927 0 1478800 -23.051927 -23.051927 0.002417696 0.0011158945 0.0019480872 0.0041891062 -23.051927 0 1478900 -23.051927 -23.051927 -8.6013546e-05 -5.339259e-05 -0.00010067059 -0.00010397746 -23.051927 0 1479000 -23.051927 -23.051927 8.9741605e-06 2.0875996e-06 8.1963646e-06 1.6638517e-05 -23.051927 0 1479009 -23.051927 -23.051927 -9.4408558e-05 -6.2292185e-05 -6.909022e-05 -0.00015184327 -23.051927 0 Loop time of 1.34499 on 1 procs for 735 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 = -23.0515200309 -23.0519269809 -23.0519269809 Force two-norm initial, final = 0.139194 1.85624e-07 Force max component initial, final = 0.110558 1.56967e-07 Final line search alpha, max atom move = 1 1.56967e-07 Iterations, force evaluations = 735 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1311 | 1.1311 | 1.1311 | 0.0 | 84.10 Neigh | 0.019967 | 0.019967 | 0.019967 | 0.0 | 1.48 Comm | 0.047188 | 0.047188 | 0.047188 | 0.0 | 3.51 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.07 Other | | 0.1456 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479009 -23.0371 -23.0371 71.144358 52.400077 -35.218226 196.25122 -23.0371 0 1479100 -23.038339 -23.038339 -1.5420133 -2.4203178 -1.1978716 -1.0078505 -23.038339 0 1479200 -23.038345 -23.038345 -0.68514257 -0.79653013 -1.1395296 -0.119368 -23.038345 0 1479300 -23.038346 -23.038346 -0.033885257 -0.11552599 0.027061135 -0.013190911 -23.038346 0 1479400 -23.038346 -23.038346 0.00018813636 0.0057500464 0.0043243691 -0.0095100064 -23.038346 0 1479500 -23.038346 -23.038346 3.6792927e-06 -4.5931497e-05 -4.2567008e-05 9.9536383e-05 -23.038346 0 1479509 -23.038346 -23.038346 -7.2185162e-07 -3.7058772e-05 2.1143319e-05 1.3749898e-05 -23.038346 0 Loop time of 0.951838 on 1 procs for 500 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 = -23.03709983 -23.038345721 -23.038345721 Force two-norm initial, final = 0.222277 6.16209e-08 Force max component initial, final = 0.202931 3.83338e-08 Final line search alpha, max atom move = 1 3.83338e-08 Iterations, force evaluations = 500 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76584 | 0.76584 | 0.76584 | 0.0 | 80.46 Neigh | 0.051016 | 0.051016 | 0.051016 | 0.0 | 5.36 Comm | 0.034353 | 0.034353 | 0.034353 | 0.0 | 3.61 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.06 Other | | 0.09988 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 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 : 1479509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479509 -23.018897 -23.018897 93.26429 39.901407 -23.678356 263.56982 -23.018897 0 1479600 -23.020999 -23.020999 -0.095082883 -9.4443408 9.8621009 -0.70300867 -23.020999 0 1479700 -23.021022 -23.021022 -0.039815511 0.49151672 0.27974955 -0.8907128 -23.021022 0 1479800 -23.021022 -23.021022 -0.055074029 0.35774523 0.095930935 -0.61889825 -23.021022 0 1479900 -23.021023 -23.021023 0.042355303 0.082851678 -0.052496572 0.096710804 -23.021023 0 1480000 -23.021023 -23.021023 0.00010765708 8.338877e-05 0.00014299738 9.658508e-05 -23.021023 0 1480100 -23.021023 -23.021023 1.1662349e-07 9.2711686e-08 1.7330744e-07 8.3851347e-08 -23.021023 0 1480200 -23.021023 -23.021023 6.8799502e-08 -8.7593704e-09 1.028305e-07 1.1232738e-07 -23.021023 0 1480204 -23.021023 -23.021023 6.0099933e-10 -2.4907156e-08 1.034119e-08 1.6368964e-08 -23.021023 0 Loop time of 1.32726 on 1 procs for 695 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 = -23.0188974557 -23.0210229019 -23.0210229019 Force two-norm initial, final = 0.289219 3.62744e-11 Force max component initial, final = 0.272646 2.57799e-11 Final line search alpha, max atom move = 1 2.57799e-11 Iterations, force evaluations = 695 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0664 | 1.0664 | 1.0664 | 0.0 | 80.34 Neigh | 0.074346 | 0.074346 | 0.074346 | 0.0 | 5.60 Comm | 0.047502 | 0.047502 | 0.047502 | 0.0 | 3.58 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.06 Other | | 0.138 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 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 : 1480204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480204 -22.999526 -22.999526 103.72366 26.502345 -14.457206 299.12583 -22.999526 0 1480300 -23.002123 -23.002123 -5.8106053 -1.2553533 -5.3089744 -10.867488 -23.002123 0 1480400 -23.00215 -23.00215 0.18563854 0.29756699 -0.85659808 1.1159467 -23.00215 0 1480500 -23.002151 -23.002151 0.0045012199 0.040183921 -0.02323406 -0.0034462011 -23.002151 0 1480600 -23.002151 -23.002151 0.00048317785 0.00079569891 9.2356444e-05 0.00056147819 -23.002151 0 1480700 -23.002151 -23.002151 0.00043681665 0.00048192107 0.00041309334 0.00041543555 -23.002151 0 1480800 -23.002151 -23.002151 3.597983e-06 4.36947e-05 -2.4296628e-05 -8.6041236e-06 -23.002151 0 1480900 -23.002151 -23.002151 -3.0157611e-06 2.2293765e-06 3.8503283e-06 -1.5126988e-05 -23.002151 0 1481000 -23.002151 -23.002151 2.1426927e-08 2.9671336e-08 1.0962483e-08 2.3646961e-08 -23.002151 0 1481100 -23.002151 -23.002151 7.5386845e-10 1.0665974e-09 1.2428756e-09 -4.7867695e-11 -23.002151 0 1481106 -23.002151 -23.002151 1.1756936e-08 1.3571771e-08 7.5047654e-09 1.4194271e-08 -23.002151 0 Loop time of 1.72181 on 1 procs for 902 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 = -22.9995259426 -23.002150984 -23.002150984 Force two-norm initial, final = 0.325028 2.18231e-11 Force max component initial, final = 0.309587 1.46893e-11 Final line search alpha, max atom move = 1 1.46893e-11 Iterations, force evaluations = 902 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3993 | 1.3993 | 1.3993 | 0.0 | 81.27 Neigh | 0.077189 | 0.077189 | 0.077189 | 0.0 | 4.48 Comm | 0.061134 | 0.061134 | 0.061134 | 0.0 | 3.55 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0011435 | 0.0011435 | 0.0011435 | 0.0 | 0.07 Other | | 0.1828 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 1481106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481106 -22.980762 -22.980762 103.47415 11.766806 -7.7998702 306.45553 -22.980762 0 1481200 -22.983443 -22.983443 -4.3305051 -13.783486 -8.3891797 9.1811503 -22.983443 0 1481300 -22.983452 -22.983452 -0.3640314 -0.87322766 0.49555172 -0.71441825 -22.983452 0 1481400 -22.983452 -22.983452 -0.011912893 0.0055306216 -0.0095993855 -0.031669914 -22.983452 0 1481500 -22.983452 -22.983452 -0.00084888774 -0.0021324915 -0.0020874428 0.001673271 -22.983452 0 1481600 -22.983452 -22.983452 -7.5063024e-07 6.1355574e-06 1.1184326e-06 -9.5058807e-06 -22.983452 0 1481653 -22.983452 -22.983452 -1.1707778e-08 2.0067032e-08 -1.2511499e-08 -4.2678868e-08 -22.983452 0 Loop time of 1.03287 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 = linesearch alpha is zero Energy initial, next-to-last, final = -22.9807624471 -22.9834520822 -22.9834520822 Force two-norm initial, final = 0.331562 7.57967e-11 Force max component initial, final = 0.317361 4.41945e-11 Final line search alpha, max atom move = 0.5 2.20972e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83385 | 0.83385 | 0.83385 | 0.0 | 80.73 Neigh | 0.052368 | 0.052368 | 0.052368 | 0.0 | 5.07 Comm | 0.037003 | 0.037003 | 0.037003 | 0.0 | 3.58 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.07 Other | | 0.1088 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 41 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 : 1481653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481653 -22.963577 -22.963577 97.232545 1.43211 -3.454118 293.71964 -22.963577 0 1481700 -22.965907 -22.965907 12.963368 -1.914053 47.676588 -6.8724312 -22.965907 0 1481800 -22.966009 -22.966009 -0.84369935 -0.95792309 -0.7549878 -0.81818716 -22.966009 0 1481900 -22.96601 -22.96601 0.078602747 0.081408729 0.059663402 0.094736109 -22.96601 0 1482000 -22.96601 -22.96601 0.13688371 0.085480264 0.1557033 0.16946756 -22.96601 0 1482100 -22.96601 -22.96601 0.00096694574 0.00025607787 0.0009249737 0.0017197857 -22.96601 0 1482112 -22.96601 -22.96601 0.0012366468 -0.00012022553 0.0065877749 -0.0027576091 -22.96601 0 Loop time of 0.909391 on 1 procs for 459 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 = -22.9635772952 -22.9660096881 -22.9660096881 Force two-norm initial, final = 0.317292 7.74829e-06 Force max component initial, final = 0.304363 6.83021e-06 Final line search alpha, max atom move = 1 6.83021e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71291 | 0.71291 | 0.71291 | 0.0 | 78.39 Neigh | 0.068488 | 0.068488 | 0.068488 | 0.0 | 7.53 Comm | 0.033404 | 0.033404 | 0.033404 | 0.0 | 3.67 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.06 Other | | 0.09386 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 51 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 : 1482112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482112 -22.948318 -22.948318 88.220234 -4.5522153 -1.1446707 270.35759 -22.948318 0 1482200 -22.950347 -22.950347 2.8632455 3.0988118 5.6243282 -0.13340339 -22.950347 0 1482300 -22.950358 -22.950358 0.017424507 0.68079784 -0.38871167 -0.23981265 -22.950358 0 1482400 -22.950359 -22.950359 -0.027155667 -0.21834938 -0.21451847 0.35140084 -22.950359 0 1482500 -22.950359 -22.950359 -0.00040312809 -0.00053225519 -0.0026836082 0.0020064791 -22.950359 0 1482600 -22.950359 -22.950359 -0.00034505976 -0.00021350145 7.3266523e-05 -0.00089494435 -22.950359 0 1482700 -22.950359 -22.950359 4.1720235e-06 7.2864817e-06 4.3636836e-06 8.6590533e-07 -22.950359 0 1482738 -22.950359 -22.950359 8.494856e-07 1.1654726e-06 7.3488902e-07 6.4809517e-07 -22.950359 0 Loop time of 1.16232 on 1 procs for 626 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 = -22.9483184534 -22.9503588169 -22.9503588169 Force two-norm initial, final = 0.29182 1.82294e-09 Force max component initial, final = 0.280324 1.20924e-09 Final line search alpha, max atom move = 1 1.20924e-09 Iterations, force evaluations = 626 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95559 | 0.95559 | 0.95559 | 0.0 | 82.21 Neigh | 0.036587 | 0.036587 | 0.036587 | 0.0 | 3.15 Comm | 0.041985 | 0.041985 | 0.041985 | 0.0 | 3.61 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.07 Other | | 0.1272 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59662 ave 59662 max 59662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59662 Ave neighs/atom = 514.328 Neighbor list builds = 29 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 : 1482738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482738 -22.935115 -22.935115 78.513798 -7.076435 0.026438967 242.59139 -22.935115 0 1482800 -22.936678 -22.936678 -1.8872535 -3.3900282 -0.85801439 -1.413718 -22.936678 0 1482900 -22.936734 -22.936734 0.23680619 -0.42324182 1.1852415 -0.051581066 -22.936734 0 1483000 -22.936734 -22.936734 0.037564409 -0.011972233 0.20453485 -0.079869395 -22.936734 0 1483100 -22.936734 -22.936734 -0.013247231 0.006557188 -0.0063641068 -0.039934774 -22.936734 0 1483200 -22.936734 -22.936734 -0.033607981 0.014271653 -0.020149051 -0.094946545 -22.936734 0 1483300 -22.936734 -22.936734 -0.0079459603 0.015492848 -0.0031543448 -0.036176384 -22.936734 0 1483400 -22.936734 -22.936734 -0.0032191617 0.0097116026 2.4650022e-05 -0.019393738 -22.936734 0 1483500 -22.936734 -22.936734 -0.0029466476 -0.0016273577 -0.0043660385 -0.0028465464 -22.936734 0 1483600 -22.936734 -22.936734 -1.2860946e-06 -4.620167e-05 1.7757448e-05 2.4585938e-05 -22.936734 0 1483700 -22.936734 -22.936734 1.7812831e-05 1.0708603e-05 2.4834169e-05 1.7895722e-05 -22.936734 0 1483795 -22.936734 -22.936734 1.9434374e-09 -1.4483749e-08 -6.7831361e-09 2.7097197e-08 -22.936734 0 Loop time of 1.94113 on 1 procs for 1057 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 = -22.9351146762 -22.9367338588 -22.9367338588 Force two-norm initial, final = 0.261564 1.72341e-10 Force max component initial, final = 0.251679 4.29941e-11 Final line search alpha, max atom move = 0.5 2.1497e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6204 | 1.6204 | 1.6204 | 0.0 | 83.48 Neigh | 0.035941 | 0.035941 | 0.035941 | 0.0 | 1.85 Comm | 0.069215 | 0.069215 | 0.069215 | 0.0 | 3.57 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0013618 | 0.0013618 | 0.0013618 | 0.0 | 0.07 Other | | 0.214 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59670 ave 59670 max 59670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59670 Ave neighs/atom = 514.397 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 : 1483795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483795 -22.923951 -22.923951 65.508913 -10.74423 0.85871009 206.41226 -22.923951 0 1483800 -22.92469 -22.92469 -127.24126 -118.90443 -105.54369 -157.27567 -22.92469 0 1483900 -22.925147 -22.925147 -0.78811636 -0.63245111 -0.73279972 -0.99909825 -22.925147 0 1484000 -22.92515 -22.92515 -0.061464543 -0.0014032291 0.018860167 -0.20185057 -22.92515 0 1484100 -22.92515 -22.92515 -0.011459551 -0.034885286 0.037270232 -0.036763599 -22.92515 0 1484150 -22.92515 -22.92515 -7.7761512e-06 -1.6013404e-05 3.3642642e-06 -1.0679314e-05 -22.92515 0 Loop time of 0.662326 on 1 procs for 355 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.923950973 -22.9251503237 -22.9251503237 Force two-norm initial, final = 0.222824 1.36094e-06 Force max component initial, final = 0.214259 3.06223e-07 Final line search alpha, max atom move = 0.5 1.53111e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53611 | 0.53611 | 0.53611 | 0.0 | 80.94 Neigh | 0.0329 | 0.0329 | 0.0329 | 0.0 | 4.97 Comm | 0.023549 | 0.023549 | 0.023549 | 0.0 | 3.56 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.07 Other | | 0.06922 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59556 ave 59556 max 59556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59556 Ave neighs/atom = 513.414 Neighbor list builds = 25 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 : 1484150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484150 -22.914685 -22.914685 53.907304 -11.836076 1.0354689 172.52252 -22.914685 0 1484200 -22.915499 -22.915499 -1.700812 -1.1784304 -3.059283 -0.86472274 -22.915499 0 1484300 -22.915532 -22.915532 -0.013515304 0.00235984 0.01369346 -0.05659921 -22.915532 0 1484400 -22.915532 -22.915532 -0.00056204249 -0.0022503332 -0.0015093184 0.0020735241 -22.915532 0 1484500 -22.915532 -22.915532 0.0063039576 0.0084839545 0.005314479 0.0051134392 -22.915532 0 1484600 -22.915532 -22.915532 5.8460158e-05 -0.00012727312 0.00013953534 0.00016311826 -22.915532 0 1484700 -22.915532 -22.915532 -0.00035137969 -0.00050163281 -0.00040945957 -0.00014304668 -22.915532 0 1484800 -22.915532 -22.915532 3.9090753e-07 1.3788549e-05 -1.05274e-06 -1.1563086e-05 -22.915532 0 1484856 -22.915532 -22.915532 6.9435104e-09 -2.5153805e-08 -7.8323848e-08 1.2430818e-07 -22.915532 0 Loop time of 1.30037 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 = linesearch alpha is zero Energy initial, next-to-last, final = -22.9146851215 -22.9155322031 -22.9155322031 Force two-norm initial, final = 0.186358 1.57335e-09 Force max component initial, final = 0.179164 3.08612e-10 Final line search alpha, max atom move = 0.5 1.54306e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0738 | 1.0738 | 1.0738 | 0.0 | 82.58 Neigh | 0.040084 | 0.040084 | 0.040084 | 0.0 | 3.08 Comm | 0.046094 | 0.046094 | 0.046094 | 0.0 | 3.54 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.07 Other | | 0.1393 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59484 ave 59484 max 59484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59484 Ave neighs/atom = 512.793 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 : 1484856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484856 -22.907229 -22.907229 43.694757 -10.02641 1.3721077 139.73857 -22.907229 0 1484900 -22.907763 -22.907763 -0.72012689 -0.25965706 -6.7518001 4.8510765 -22.907763 0 1485000 -22.90779 -22.90779 0.19929064 -0.029031229 -0.74759463 1.3744978 -22.90779 0 1485100 -22.907791 -22.907791 0.13121211 0.61411267 -0.47091778 0.25044143 -22.907791 0 1485200 -22.907791 -22.907791 0.020939447 0.038859245 0.16577201 -0.14181292 -22.907791 0 1485300 -22.907791 -22.907791 -0.022760756 -0.1858656 -0.040383121 0.15796646 -22.907791 0 1485400 -22.907791 -22.907791 -0.095902851 -0.13705533 -0.096324638 -0.054328588 -22.907791 0 1485500 -22.907791 -22.907791 -0.0077675846 -0.010253233 -0.033907478 0.020857957 -22.907791 0 1485600 -22.907791 -22.907791 -0.0087657984 0.0037681498 -0.0030162336 -0.027049311 -22.907791 0 1485700 -22.907791 -22.907791 0.0029931471 0.0017367884 0.0022794202 0.0049632326 -22.907791 0 1485754 -22.907791 -22.907791 -0.0016121982 -0.0043874294 -0.0056597895 0.0052106242 -22.907791 0 Loop time of 1.66248 on 1 procs for 898 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 = -22.9072292643 -22.9077909646 -22.9077909646 Force two-norm initial, final = 0.150924 9.36933e-06 Force max component initial, final = 0.145175 5.88173e-06 Final line search alpha, max atom move = 1 5.88173e-06 Iterations, force evaluations = 898 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3906 | 1.3906 | 1.3906 | 0.0 | 83.65 Neigh | 0.02942 | 0.02942 | 0.02942 | 0.0 | 1.77 Comm | 0.058293 | 0.058293 | 0.058293 | 0.0 | 3.51 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0011747 | 0.0011747 | 0.0011747 | 0.0 | 0.07 Other | | 0.1828 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59484 ave 59484 max 59484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59484 Ave neighs/atom = 512.793 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 : 1485754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485754 -22.901494 -22.901494 32.596761 -9.5413204 0.16749688 107.16411 -22.901494 0 1485800 -22.901819 -22.901819 -1.3551293 -2.122456 1.562964 -3.5058959 -22.901819 0 1485900 -22.90183 -22.90183 -0.22918579 -0.5295963 -0.055188557 -0.10277252 -22.90183 0 1486000 -22.90183 -22.90183 0.00020874333 -0.0036205232 0.00087928363 0.0033674695 -22.90183 0 1486100 -22.90183 -22.90183 -9.06209e-05 0.0031430907 0.00064045391 -0.0040554073 -22.90183 0 1486200 -22.90183 -22.90183 3.1293028e-05 -2.8381228e-05 6.84644e-05 5.3795911e-05 -22.90183 0 1486300 -22.90183 -22.90183 1.3218551e-05 1.4676889e-05 2.2331179e-05 2.6475851e-06 -22.90183 0 1486400 -22.90183 -22.90183 2.6924546e-06 7.4116414e-06 -2.9667915e-06 3.6325139e-06 -22.90183 0 1486500 -22.90183 -22.90183 -4.2933519e-11 -2.6858014e-08 1.8239704e-09 2.4905243e-08 -22.90183 0 1486600 -22.90183 -22.90183 1.3688735e-08 7.5850207e-09 1.4112495e-08 1.9368689e-08 -22.90183 0 1486608 -22.90183 -22.90183 -1.8163207e-09 -2.2494143e-09 -2.319065e-10 -2.9676413e-09 -22.90183 0 Loop time of 1.56174 on 1 procs for 854 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 = -22.9014937346 -22.9018300887 -22.9018300887 Force two-norm initial, final = 0.115887 4.54731e-12 Force max component initial, final = 0.11137 3.08413e-12 Final line search alpha, max atom move = 1 3.08413e-12 Iterations, force evaluations = 854 1705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3078 | 1.3078 | 1.3078 | 0.0 | 83.74 Neigh | 0.028001 | 0.028001 | 0.028001 | 0.0 | 1.79 Comm | 0.054497 | 0.054497 | 0.054497 | 0.0 | 3.49 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.02 Modify | 0.0010686 | 0.0010686 | 0.0010686 | 0.0 | 0.07 Other | | 0.1701 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59532 ave 59532 max 59532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59532 Ave neighs/atom = 513.207 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 : 1486608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486608 -22.897389 -22.897389 23.314523 -6.8066959 0.68417664 76.066089 -22.897389 0 1486700 -22.897562 -22.897562 -0.092490417 0.22005873 -0.16460067 -0.33292932 -22.897562 0 1486800 -22.897562 -22.897562 -0.18159507 -0.0010348308 -0.40612866 -0.13762173 -22.897562 0 1486900 -22.897562 -22.897562 -0.0063377949 -0.0040274518 -0.0057316792 -0.0092542536 -22.897562 0 1487000 -22.897562 -22.897562 -1.2122887e-05 0.00017778431 7.5900221e-06 -0.000221743 -22.897562 0 1487008 -22.897562 -22.897562 3.0633717e-05 7.4674198e-05 1.9655774e-05 -2.4288212e-06 -22.897562 0 Loop time of 0.733834 on 1 procs for 400 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.8973886057 -22.897562221 -22.897562221 Force two-norm initial, final = 0.0822838 3.56426e-07 Force max component initial, final = 0.0790719 8.0565e-08 Final line search alpha, max atom move = 0.5 4.02825e-08 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61024 | 0.61024 | 0.61024 | 0.0 | 83.16 Neigh | 0.016824 | 0.016824 | 0.016824 | 0.0 | 2.29 Comm | 0.026114 | 0.026114 | 0.026114 | 0.0 | 3.56 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.07 Other | | 0.08003 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59532 ave 59532 max 59532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59532 Ave neighs/atom = 513.207 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 : 1487008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487008 -22.894859 -22.894859 13.597045 -5.2464586 -0.078288974 46.115881 -22.894859 0 1487100 -22.894924 -22.894924 -0.062166351 0.34298041 0.79530977 -1.3247892 -22.894924 0 1487200 -22.894924 -22.894924 -0.05979671 -0.1047307 -0.056591111 -0.018068318 -22.894924 0 1487300 -22.894924 -22.894924 0.00011072547 -0.0019832197 0.0010063556 0.0013090406 -22.894924 0 1487385 -22.894924 -22.894924 -2.0787114e-05 -0.00014562115 -0.00049594679 0.0005792066 -22.894924 0 Loop time of 0.678889 on 1 procs for 377 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 = -22.8948586339 -22.8949244167 -22.8949244167 Force two-norm initial, final = 0.0500254 9.29337e-07 Force max component initial, final = 0.0479471 6.02207e-07 Final line search alpha, max atom move = 1 6.02207e-07 Iterations, force evaluations = 377 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5737 | 0.5737 | 0.5737 | 0.0 | 84.51 Neigh | 0.0056102 | 0.0056102 | 0.0056102 | 0.0 | 0.83 Comm | 0.023878 | 0.023878 | 0.023878 | 0.0 | 3.52 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.08 Other | | 0.0751 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59516 ave 59516 max 59516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59516 Ave neighs/atom = 513.069 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 : 1487385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487385 -22.893876 -22.893876 6.0327785 -0.77298291 0.08456981 18.786749 -22.893876 0 1487400 -22.893885 -22.893885 0.63928057 0.56207098 0.57817107 0.77759966 -22.893885 0 1487500 -22.893887 -22.893887 0.10740982 -0.26611005 0.36437876 0.22396075 -22.893887 0 1487600 -22.893887 -22.893887 0.070899729 0.013775924 0.25070894 -0.051785675 -22.893887 0 1487700 -22.893887 -22.893887 0.019621894 0.044946922 0.045181027 -0.031262265 -22.893887 0 1487800 -22.893887 -22.893887 -2.3958813e-06 -7.8465124e-05 6.8428388e-05 2.8490916e-06 -22.893887 0 1487810 -22.893887 -22.893887 5.4223891e-06 3.8730914e-05 5.3318411e-05 -7.5782158e-05 -22.893887 0 Loop time of 0.775006 on 1 procs for 425 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.893876091 -22.8938867695 -22.8938867695 Force two-norm initial, final = 0.0202332 2.67904e-07 Force max component initial, final = 0.019535 7.88006e-08 Final line search alpha, max atom move = 0.5 3.94003e-08 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65141 | 0.65141 | 0.65141 | 0.0 | 84.05 Neigh | 0.0079062 | 0.0079062 | 0.0079062 | 0.0 | 1.02 Comm | 0.027679 | 0.027679 | 0.027679 | 0.0 | 3.57 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.07 Other | | 0.08732 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 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 : 1487810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487810 -22.894415 -22.894415 -1.9398338 1.5983072 0.74440691 -8.1622155 -22.894415 0 1487900 -22.894417 -22.894417 0.18262028 0.24880673 0.18409352 0.11496059 -22.894417 0 1488000 -22.894417 -22.894417 -0.011495976 -0.060808418 0.027366519 -0.0010460274 -22.894417 0 1488100 -22.894417 -22.894417 0.015268332 -0.0055353717 0.021548525 0.029791844 -22.894417 0 1488200 -22.894417 -22.894417 7.7971548e-06 -0.00015233847 0.00014934595 2.638398e-05 -22.894417 0 1488247 -22.894417 -22.894417 -0.00021867459 -0.00012879305 -0.0001171917 -0.00041003902 -22.894417 0 Loop time of 0.77182 on 1 procs for 437 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 = -22.8944146087 -22.8944170937 -22.8944170937 Force two-norm initial, final = 0.00904488 4.65464e-07 Force max component initial, final = 0.00848771 4.26391e-07 Final line search alpha, max atom move = 1 4.26391e-07 Iterations, force evaluations = 437 873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65366 | 0.65366 | 0.65366 | 0.0 | 84.69 Neigh | 0.002691 | 0.002691 | 0.002691 | 0.0 | 0.35 Comm | 0.027534 | 0.027534 | 0.027534 | 0.0 | 3.57 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.07 Other | | 0.08728 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59520 ave 59520 max 59520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59520 Ave neighs/atom = 513.103 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488247 -22.896484 -22.896484 -10.617488 3.0625022 0.10198459 -35.016952 -22.896484 0 1488300 -22.896524 -22.896524 -0.12511526 0.42573742 -0.48134496 -0.31973824 -22.896524 0 1488400 -22.896524 -22.896524 -0.099382069 -0.32391614 0.1751227 -0.14935277 -22.896524 0 1488500 -22.896524 -22.896524 -0.0027809744 -0.025057851 0.0098439344 0.0068709939 -22.896524 0 1488600 -22.896524 -22.896524 1.39126e-05 -0.0010116926 -0.0011310826 0.002184513 -22.896524 0 1488678 -22.896524 -22.896524 1.1367084e-07 4.8298454e-07 2.7526658e-07 -4.172386e-07 -22.896524 0 Loop time of 0.749332 on 1 procs for 431 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.8964835595 -22.8965243898 -22.8965243898 Force two-norm initial, final = 0.0379244 1.38288e-08 Force max component initial, final = 0.0364126 3.3164e-09 Final line search alpha, max atom move = 0.5 1.6582e-09 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62988 | 0.62988 | 0.62988 | 0.0 | 84.06 Neigh | 0.009891 | 0.009891 | 0.009891 | 0.0 | 1.32 Comm | 0.026376 | 0.026376 | 0.026376 | 0.0 | 3.52 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.07 Other | | 0.08255 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59544 ave 59544 max 59544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59544 Ave neighs/atom = 513.31 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 : 1488678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488678 -22.900113 -22.900113 -19.717164 5.0420637 -1.1577326 -63.035823 -22.900113 0 1488700 -22.900225 -22.900225 -2.07152 -0.36898483 2.4818262 -8.3274012 -22.900225 0 1488800 -22.900241 -22.900241 -0.51022512 -0.25958489 0.41237568 -1.6834661 -22.900241 0 1488900 -22.900241 -22.900241 0.01013234 -0.006782676 -0.023174603 0.060354299 -22.900241 0 1489000 -22.900241 -22.900241 0.12823004 0.18906037 0.15886503 0.036764739 -22.900241 0 1489100 -22.900241 -22.900241 -0.0051635511 -0.0069160071 -0.012562683 0.003988037 -22.900241 0 1489200 -22.900241 -22.900241 0.0022069656 0.0026218452 0.00023652967 0.0037625218 -22.900241 0 1489300 -22.900241 -22.900241 0.0024140243 0.0065376103 0.0037445546 -0.0030400921 -22.900241 0 1489400 -22.900241 -22.900241 0.0016645127 0.0012679587 0.0010590082 0.0026665712 -22.900241 0 1489500 -22.900241 -22.900241 -3.3440059e-05 -5.4621633e-05 -6.1443003e-05 1.5744458e-05 -22.900241 0 1489600 -22.900241 -22.900241 -1.0984959e-05 -1.6280761e-06 -4.064072e-06 -2.726273e-05 -22.900241 0 1489631 -22.900241 -22.900241 -2.8581004e-06 -8.0549978e-06 -9.2403304e-06 8.7210271e-06 -22.900241 0 Loop time of 1.663 on 1 procs for 953 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 = -22.9001127261 -22.9002410013 -22.9002410013 Force two-norm initial, final = 0.0680804 1.95622e-08 Force max component initial, final = 0.0655422 9.60631e-09 Final line search alpha, max atom move = 1 9.60631e-09 Iterations, force evaluations = 953 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4055 | 1.4055 | 1.4055 | 0.0 | 84.52 Neigh | 0.013 | 0.013 | 0.013 | 0.0 | 0.78 Comm | 0.058655 | 0.058655 | 0.058655 | 0.0 | 3.53 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.02 Modify | 0.0012197 | 0.0012197 | 0.0012197 | 0.0 | 0.07 Other | | 0.1844 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 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 : 1489631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489631 -22.905365 -22.905365 -27.006412 7.6296482 -0.56074362 -88.08814 -22.905365 0 1489700 -22.905621 -22.905621 0.60405875 -0.011123717 -0.03464272 1.8579427 -22.905621 0 1489800 -22.905624 -22.905624 0.026109157 0.0054612725 0.054069569 0.018796631 -22.905624 0 1489900 -22.905624 -22.905624 -4.2928099e-05 -0.0027969695 0.00031937891 0.0023488063 -22.905624 0 1489986 -22.905624 -22.905624 1.2295585e-06 -9.5732392e-06 6.1906766e-06 7.0712381e-06 -22.905624 0 Loop time of 0.670761 on 1 procs for 355 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.905364638 -22.9056241466 -22.9056241466 Force two-norm initial, final = 0.0952541 5.01604e-07 Force max component initial, final = 0.0915754 1.03183e-07 Final line search alpha, max atom move = 0.5 5.15917e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54941 | 0.54941 | 0.54941 | 0.0 | 81.91 Neigh | 0.022516 | 0.022516 | 0.022516 | 0.0 | 3.36 Comm | 0.024273 | 0.024273 | 0.024273 | 0.0 | 3.62 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.07 Other | | 0.07403 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59496 ave 59496 max 59496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59496 Ave neighs/atom = 512.897 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 : 1489986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489986 -22.912315 -22.912315 -35.577127 8.6109919 -0.9008312 -114.44154 -22.912315 0 1490000 -22.912671 -22.912671 -10.822342 -2.5720954 -39.701876 9.8069451 -22.912671 0 1490100 -22.912756 -22.912756 -2.8944947 -0.4775826 -4.2682966 -3.9376047 -22.912756 0 1490200 -22.912758 -22.912758 -0.057502884 -0.41975075 0.014437579 0.23280452 -22.912758 0 1490300 -22.912758 -22.912758 0.058160323 -0.055338491 0.083661419 0.14615804 -22.912758 0 1490400 -22.912758 -22.912758 0.009030254 0.014569885 0.011285687 0.00123519 -22.912758 0 1490500 -22.912758 -22.912758 -0.0025326367 -0.0018491865 -0.00069254067 -0.005056183 -22.912758 0 1490600 -22.912758 -22.912758 -5.5518297e-06 4.8240577e-06 -1.8859456e-05 -2.620091e-06 -22.912758 0 1490692 -22.912758 -22.912758 2.2414619e-09 1.939058e-09 1.647387e-09 3.1379408e-09 -22.912758 0 Loop time of 1.26862 on 1 procs for 706 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9123146967 -22.9127577976 -22.9127577976 Force two-norm initial, final = 0.12361 3.19287e-10 Force max component initial, final = 0.118944 6.58696e-11 Final line search alpha, max atom move = 0.5 3.29348e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0562 | 1.0562 | 1.0562 | 0.0 | 83.25 Neigh | 0.026946 | 0.026946 | 0.026946 | 0.0 | 2.12 Comm | 0.045303 | 0.045303 | 0.045303 | 0.0 | 3.57 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.07 Other | | 0.1391 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59464 ave 59464 max 59464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59464 Ave neighs/atom = 512.621 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 : 1490692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490692 -22.921056 -22.921056 -44.380436 8.9359552 -1.8010779 -140.27619 -22.921056 0 1490700 -22.921512 -22.921512 -5.5072902 -6.1063069 5.5563369 -15.971901 -22.921512 0 1490800 -22.921731 -22.921731 0.33155357 0.038734393 -0.074263251 1.0301896 -22.921731 0 1490900 -22.921734 -22.921734 -0.24375128 0.073374185 -0.25290861 -0.55171941 -22.921734 0 1491000 -22.921734 -22.921734 -0.047330531 -0.019357168 0.015060975 -0.1376954 -22.921734 0 1491100 -22.921734 -22.921734 -0.015179011 -0.047518727 0.054088219 -0.052106524 -22.921734 0 1491200 -22.921734 -22.921734 0.00045795793 0.00062819493 0.00037995975 0.0003657191 -22.921734 0 1491300 -22.921734 -22.921734 -9.7185005e-06 -3.5253464e-06 -1.6217387e-05 -9.4127682e-06 -22.921734 0 1491400 -22.921734 -22.921734 1.5682933e-09 -6.039945e-09 1.9865071e-08 -9.1202458e-09 -22.921734 0 1491424 -22.921734 -22.921734 -4.3568569e-09 -5.6667113e-09 -1.6604536e-09 -5.7434056e-09 -22.921734 0 Loop time of 1.30458 on 1 procs for 732 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 = -22.9210557593 -22.9217338176 -22.9217338176 Force two-norm initial, final = 0.151411 8.82269e-12 Force max component initial, final = 0.145751 5.96753e-12 Final line search alpha, max atom move = 1 5.96753e-12 Iterations, force evaluations = 732 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0861 | 1.0861 | 1.0861 | 0.0 | 83.26 Neigh | 0.02862 | 0.02862 | 0.02862 | 0.0 | 2.19 Comm | 0.046035 | 0.046035 | 0.046035 | 0.0 | 3.53 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.07 Other | | 0.1426 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59504 ave 59504 max 59504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59504 Ave neighs/atom = 512.966 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 : 1491424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491424 -22.931688 -22.931688 -51.971356 8.8257563 -0.41316609 -164.32666 -22.931688 0 1491500 -22.932631 -22.932631 -1.6272496 -6.4743373 1.9699262 -0.37733776 -22.932631 0 1491600 -22.932644 -22.932644 -0.064198861 1.915825 -2.1046449 -0.0037767159 -22.932644 0 1491700 -22.932646 -22.932646 0.18851225 0.31544287 0.67451311 -0.42441924 -22.932646 0 1491800 -22.932646 -22.932646 -0.053016738 -0.040733483 -0.043742005 -0.074574726 -22.932646 0 1491900 -22.932646 -22.932646 0.00043725709 0.0015635115 0.0011981805 -0.0014499207 -22.932646 0 1492000 -22.932646 -22.932646 0.00042887793 0.00055451866 0.00055080553 0.00018130961 -22.932646 0 1492100 -22.932646 -22.932646 1.2651327e-06 1.5301956e-06 1.147809e-06 1.1173934e-06 -22.932646 0 1492130 -22.932646 -22.932646 -3.5312321e-09 3.6974213e-08 -2.6606087e-08 -2.0961822e-08 -22.932646 0 Loop time of 1.2777 on 1 procs for 706 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 = -22.9316878185 -22.9326458373 -22.9326458373 Force two-norm initial, final = 0.177359 4.98255e-10 Force max component initial, final = 0.170676 9.50725e-11 Final line search alpha, max atom move = 0.5 4.75362e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0495 | 1.0495 | 1.0495 | 0.0 | 82.14 Neigh | 0.040995 | 0.040995 | 0.040995 | 0.0 | 3.21 Comm | 0.046165 | 0.046165 | 0.046165 | 0.0 | 3.61 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.07 Other | | 0.14 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59519 ave 59519 max 59519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59519 Ave neighs/atom = 513.095 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 : 1492130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492130 -22.944291 -22.944291 -59.472525 8.1914889 0.87734859 -187.48641 -22.944291 0 1492200 -22.945532 -22.945532 -6.0109656 -15.65418 -10.395594 8.0168771 -22.945532 0 1492300 -22.945572 -22.945572 0.044946054 -0.11041439 0.093327962 0.15192459 -22.945572 0 1492400 -22.945572 -22.945572 0.068758674 0.10699339 -0.0035016884 0.10278432 -22.945572 0 1492500 -22.945572 -22.945572 -0.0062313837 -0.011609624 -0.00089337239 -0.0061911548 -22.945572 0 1492600 -22.945572 -22.945572 -0.00036718998 -9.4658396e-05 -0.00023007704 -0.00077683451 -22.945572 0 1492700 -22.945572 -22.945572 -3.2194297e-06 1.9019549e-06 5.8568591e-06 -1.7417103e-05 -22.945572 0 1492800 -22.945572 -22.945572 -4.6057623e-08 2.2667138e-07 7.5991818e-08 -4.4083607e-07 -22.945572 0 1492842 -22.945572 -22.945572 -4.8668695e-10 -1.3395725e-09 -6.94254e-11 -5.1062942e-11 -22.945572 0 Loop time of 1.30896 on 1 procs for 712 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 = -22.9442907121 -22.9455719749 -22.9455719749 Force two-norm initial, final = 0.202366 7.2536e-12 Force max component initial, final = 0.194644 1.43699e-12 Final line search alpha, max atom move = 0.5 7.18497e-13 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0776 | 1.0776 | 1.0776 | 0.0 | 82.33 Neigh | 0.037655 | 0.037655 | 0.037655 | 0.0 | 2.88 Comm | 0.047348 | 0.047348 | 0.047348 | 0.0 | 3.62 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.07 Other | | 0.1452 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 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 : 1492842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492842 -22.958892 -22.958892 -68.935096 3.8542174 0.76652404 -211.42603 -22.958892 0 1492900 -22.960482 -22.960482 -4.2454538 -6.8989242 -4.2528071 -1.5846302 -22.960482 0 1493000 -22.960537 -22.960537 0.11261744 0.45291773 -0.25598888 0.14092347 -22.960537 0 1493100 -22.960537 -22.960537 0.13309658 0.16666466 -0.36181665 0.59444172 -22.960537 0 1493200 -22.960537 -22.960537 0.033012201 0.035402361 0.032134547 0.031499695 -22.960537 0 1493300 -22.960537 -22.960537 -0.0025725876 -0.0013830339 -0.0038582425 -0.0024764865 -22.960537 0 1493400 -22.960537 -22.960537 -0.00053783231 -0.00062071195 0.00011530018 -0.0011080852 -22.960537 0 1493500 -22.960537 -22.960537 5.136388e-06 9.3781214e-06 6.5039201e-06 -4.7287752e-07 -22.960537 0 1493600 -22.960537 -22.960537 3.358462e-06 4.6956406e-06 4.9214084e-06 4.5833689e-07 -22.960537 0 1493700 -22.960537 -22.960537 4.3512285e-07 1.4707671e-07 5.5927972e-07 5.9901212e-07 -22.960537 0 1493800 -22.960537 -22.960537 2.2838098e-08 1.5787036e-08 -1.2005877e-07 1.7278603e-07 -22.960537 0 1493806 -22.960537 -22.960537 3.8471445e-08 1.053418e-07 1.2781943e-08 -2.7094102e-09 -22.960537 0 Loop time of 1.72972 on 1 procs for 964 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 = -22.9588922574 -22.9605371138 -22.9605371138 Force two-norm initial, final = 0.227964 1.20957e-10 Force max component initial, final = 0.219387 1.09237e-10 Final line search alpha, max atom move = 1 1.09237e-10 Iterations, force evaluations = 964 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.415 | 1.415 | 1.415 | 0.0 | 81.80 Neigh | 0.059803 | 0.059803 | 0.059803 | 0.0 | 3.46 Comm | 0.062957 | 0.062957 | 0.062957 | 0.0 | 3.64 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.02 Modify | 0.0011785 | 0.0011785 | 0.0011785 | 0.0 | 0.07 Other | | 0.1905 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 1493806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493806 -22.975417 -22.975417 -75.373317 0.077443009 1.865941 -228.06333 -22.975417 0 1493900 -22.977375 -22.977375 -0.28792091 -5.4157197 13.128309 -8.576352 -22.977375 0 1494000 -22.977389 -22.977389 -0.071194132 -1.021896 0.040413922 0.76789972 -22.977389 0 1494100 -22.97739 -22.97739 -0.051802067 -0.076556537 -0.20202212 0.12317246 -22.97739 0 1494200 -22.97739 -22.97739 -0.0013516768 -0.0030917958 -0.0010519258 8.8691351e-05 -22.97739 0 1494300 -22.97739 -22.97739 0.00011228652 0.00021965902 0.00032797307 -0.00021077253 -22.97739 0 1494400 -22.97739 -22.97739 -3.239612e-06 3.9516814e-06 -9.8193788e-05 8.4523271e-05 -22.97739 0 1494500 -22.97739 -22.97739 -4.4304074e-06 -9.6881837e-06 8.2242861e-06 -1.1827325e-05 -22.97739 0 1494512 -22.97739 -22.97739 5.415319e-09 -2.8176528e-08 1.1803326e-07 -7.3610771e-08 -22.97739 0 Loop time of 1.31237 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 = linesearch alpha is zero Energy initial, next-to-last, final = -22.9754170384 -22.9773899646 -22.9773899646 Force two-norm initial, final = 0.246104 4.91094e-09 Force max component initial, final = 0.236517 9.75883e-10 Final line search alpha, max atom move = 0.5 4.87941e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.061 | 1.061 | 1.061 | 0.0 | 80.85 Neigh | 0.059109 | 0.059109 | 0.059109 | 0.0 | 4.50 Comm | 0.048121 | 0.048121 | 0.048121 | 0.0 | 3.67 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.07 Other | | 0.143 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 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 : 1494512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494512 -22.993476 -22.993476 -80.748384 -7.2037173 4.3042778 -239.34571 -22.993476 0 1494600 -22.995678 -22.995678 7.739819 -1.3648976 17.318854 7.2655006 -22.995678 0 1494700 -22.995708 -22.995708 0.20369091 0.31758436 0.21111535 0.082373006 -22.995708 0 1494800 -22.995709 -22.995709 0.089729318 0.0053687853 0.10538078 0.15843839 -22.995709 0 1494900 -22.995709 -22.995709 -0.019528131 0.073764859 -0.17130518 0.038955927 -22.995709 0 1495000 -22.995709 -22.995709 0.038471913 0.052159736 0.063501 -0.00024499603 -22.995709 0 1495100 -22.995709 -22.995709 5.8381271e-06 -0.00052777461 0.0019042179 -0.0013589289 -22.995709 0 1495200 -22.995709 -22.995709 0.0001995848 0.00095158955 0.00098425543 -0.0013370906 -22.995709 0 1495300 -22.995709 -22.995709 -0.00099870777 -0.0016543204 -0.00021279224 -0.0011290107 -22.995709 0 1495400 -22.995709 -22.995709 -3.8261682e-05 -2.6177225e-06 -6.2695305e-05 -4.9472019e-05 -22.995709 0 1495500 -22.995709 -22.995709 -1.3833865e-06 -7.0013406e-07 -2.2203575e-06 -1.229668e-06 -22.995709 0 1495600 -22.995709 -22.995709 -2.5530338e-07 -2.0027335e-07 -3.4224266e-07 -2.2339413e-07 -22.995709 0 1495621 -22.995709 -22.995709 -5.7607878e-09 6.7189679e-08 -9.1526556e-08 7.0545129e-09 -22.995709 0 Loop time of 2.01461 on 1 procs for 1109 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 = -22.9934755499 -22.9957086881 -22.9957086881 Force two-norm initial, final = 0.258572 2.13185e-10 Force max component initial, final = 0.248068 9.48078e-11 Final line search alpha, max atom move = 1 9.48078e-11 Iterations, force evaluations = 1109 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6462 | 1.6462 | 1.6462 | 0.0 | 81.71 Neigh | 0.075141 | 0.075141 | 0.075141 | 0.0 | 3.73 Comm | 0.072543 | 0.072543 | 0.072543 | 0.0 | 3.60 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.02 Modify | 0.0014112 | 0.0014112 | 0.0014112 | 0.0 | 0.07 Other | | 0.219 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 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 : 1495621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495621 -23.012348 -23.012348 -82.01253 -15.870078 9.1793161 -239.34683 -23.012348 0 1495700 -23.014592 -23.014592 2.8583056 2.7854824 7.1950473 -1.4056128 -23.014592 0 1495800 -23.014617 -23.014617 -0.77290002 -0.31496512 -0.6865935 -1.3171415 -23.014617 0 1495900 -23.014617 -23.014617 0.42955605 0.88301006 -0.73083699 1.1364951 -23.014617 0 1496000 -23.014618 -23.014618 0.19413157 0.31505502 0.11773849 0.1496012 -23.014618 0 1496100 -23.014618 -23.014618 0.011133958 0.0050650967 0.013430233 0.014906543 -23.014618 0 1496200 -23.014618 -23.014618 2.3339555e-05 0.00010483438 -3.7570437e-05 2.7547232e-06 -23.014618 0 1496300 -23.014618 -23.014618 3.2888873e-05 4.7520898e-05 2.7409102e-05 2.3736619e-05 -23.014618 0 1496356 -23.014618 -23.014618 1.0929847e-05 -9.9931182e-06 3.7881065e-05 4.9015926e-06 -23.014618 0 Loop time of 1.37468 on 1 procs for 735 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 = -23.0123475289 -23.0146177816 -23.0146177816 Force two-norm initial, final = 0.259334 4.09709e-08 Force max component initial, final = 0.247914 3.92142e-08 Final line search alpha, max atom move = 1 3.92142e-08 Iterations, force evaluations = 735 1469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1039 | 1.1039 | 1.1039 | 0.0 | 80.30 Neigh | 0.071854 | 0.071854 | 0.071854 | 0.0 | 5.23 Comm | 0.050353 | 0.050353 | 0.050353 | 0.0 | 3.66 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.07 Other | | 0.1475 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 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 : 1496356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496356 -23.030598 -23.030598 -78.374512 -27.533853 15.757624 -223.34731 -23.030598 0 1496400 -23.032521 -23.032521 -6.2328795 -10.746708 -6.433968 -1.517963 -23.032521 0 1496500 -23.032598 -23.032598 -0.34982374 -0.39274054 -0.3774684 -0.27926228 -23.032598 0 1496600 -23.032598 -23.032598 -0.0044199117 0.022082731 -0.021483693 -0.013858774 -23.032598 0 1496700 -23.032598 -23.032598 -6.7903595e-05 -1.6212917e-05 9.0028338e-05 -0.00027752621 -23.032598 0 1496706 -23.032598 -23.032598 -0.00030570922 -0.00049239875 -0.00021794716 -0.00020678174 -23.032598 0 Loop time of 0.672319 on 1 procs for 350 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 = -23.0305983131 -23.03259832 -23.03259832 Force two-norm initial, final = 0.243722 6.00897e-07 Force max component initial, final = 0.231202 5.09394e-07 Final line search alpha, max atom move = 1 5.09394e-07 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52875 | 0.52875 | 0.52875 | 0.0 | 78.65 Neigh | 0.047969 | 0.047969 | 0.047969 | 0.0 | 7.13 Comm | 0.024778 | 0.024778 | 0.024778 | 0.0 | 3.69 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.07 Other | | 0.07025 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 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 : 1496706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496706 -23.046213 -23.046213 -65.833184 -39.589773 25.94695 -183.85673 -23.046213 0 1496800 -23.047566 -23.047566 -0.64626014 -1.9761929 0.21089824 -0.1734858 -23.047566 0 1496900 -23.047578 -23.047578 -1.2775787 -1.1931124 -0.86618206 -1.7734417 -23.047578 0 1497000 -23.047579 -23.047579 -0.12793515 -0.19512069 -0.052900748 -0.13578403 -23.047579 0 1497100 -23.047579 -23.047579 -0.0028995755 -0.003610405 -0.0018624339 -0.0032258877 -23.047579 0 1497200 -23.047579 -23.047579 -8.5177764e-06 4.4212777e-06 -2.0186385e-05 -9.7882224e-06 -23.047579 0 1497300 -23.047579 -23.047579 -1.0304567e-07 -5.1674112e-08 -1.0378308e-08 -2.470846e-07 -23.047579 0 1497400 -23.047579 -23.047579 -4.3691684e-10 -4.4146177e-10 -7.7691353e-10 -9.2375218e-11 -23.047579 0 1497486 -23.047579 -23.047579 -8.4738733e-12 6.5413961e-10 1.3533348e-10 -8.148947e-10 -23.047579 0 Loop time of 1.43258 on 1 procs for 780 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 = -23.0462126767 -23.0475787067 -23.0475787067 Force two-norm initial, final = 0.204961 1.11601e-12 Force max component initial, final = 0.190218 8.43184e-13 Final line search alpha, max atom move = 1 8.43184e-13 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1733 | 1.1733 | 1.1733 | 0.0 | 81.90 Neigh | 0.050743 | 0.050743 | 0.050743 | 0.0 | 3.54 Comm | 0.051488 | 0.051488 | 0.051488 | 0.0 | 3.59 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.07 Other | | 0.1559 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59898 ave 59898 max 59898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59898 Ave neighs/atom = 516.362 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 : 1497486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497486 -23.056846 -23.056846 -46.073682 -51.761056 37.972712 -124.4327 -23.056846 0 1497500 -23.057337 -23.057337 -3.6650241 -10.500819 2.537402 -3.0316549 -23.057337 0 1497600 -23.057447 -23.057447 -0.53112786 -0.94513945 1.182937 -1.8311812 -23.057447 0 1497700 -23.057448 -23.057448 -0.34658404 0.43911644 -0.44800746 -1.0308611 -23.057448 0 1497800 -23.057448 -23.057448 0.2114083 0.40903842 0.1611126 0.064073884 -23.057448 0 1497900 -23.057448 -23.057448 8.2666393e-05 0.00052399873 -0.0015557867 0.0012797871 -23.057448 0 1498000 -23.057448 -23.057448 0.010545141 0.00078892255 0.011750831 0.01909567 -23.057448 0 1498051 -23.057448 -23.057448 0.0024337369 0.010785138 0.0036928993 -0.0071768268 -23.057448 0 Loop time of 1.029 on 1 procs for 565 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 = -23.056846258 -23.0574482526 -23.0574482526 Force two-norm initial, final = 0.150057 1.40957e-05 Force max component initial, final = 0.128682 1.11516e-05 Final line search alpha, max atom move = 1 1.11516e-05 Iterations, force evaluations = 565 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85493 | 0.85493 | 0.85493 | 0.0 | 83.08 Neigh | 0.020811 | 0.020811 | 0.020811 | 0.0 | 2.02 Comm | 0.037352 | 0.037352 | 0.037352 | 0.0 | 3.63 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.07 Other | | 0.115 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 1498051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498051 -23.060994 -23.060994 -18.690419 -57.791682 48.554798 -46.834374 -23.060994 0 1498100 -23.061083 -23.061083 0.67449611 1.3005813 -0.30426374 1.0271708 -23.061083 0 1498200 -23.061086 -23.061086 0.12279848 0.18679196 0.097697969 0.083905501 -23.061086 0 1498300 -23.061086 -23.061086 -0.0014461602 -0.00078266828 -0.0050083063 0.001452494 -23.061086 0 1498400 -23.061086 -23.061086 3.7758596e-07 -1.002057e-05 0.00015178489 -0.00014063156 -23.061086 0 1498406 -23.061086 -23.061086 -2.7921812e-07 9.2589201e-06 -6.4648548e-06 -3.6317197e-06 -23.061086 0 Loop time of 0.647033 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0609939431 -23.0610859777 -23.0610859777 Force two-norm initial, final = 0.0930178 6.75187e-08 Force max component initial, final = 0.0597484 1.74513e-08 Final line search alpha, max atom move = 0.5 8.72563e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53532 | 0.53532 | 0.53532 | 0.0 | 82.73 Neigh | 0.015589 | 0.015589 | 0.015589 | 0.0 | 2.41 Comm | 0.023444 | 0.023444 | 0.023444 | 0.0 | 3.62 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.07 Other | | 0.07212 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 1498406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498406 -23.058923 -23.058923 9.835273 -56.657295 57.681963 28.481151 -23.058923 0 1498500 -23.058968 -23.058968 -0.22178142 -0.5429654 -0.57548509 0.45310623 -23.058968 0 1498600 -23.058968 -23.058968 0.017067397 0.0037346413 0.02736991 0.02009764 -23.058968 0 1498700 -23.058968 -23.058968 -0.0014892774 -0.0034027611 0.00071106116 -0.0017761323 -23.058968 0 1498800 -23.058968 -23.058968 1.0221452e-05 1.1377838e-05 -7.5133698e-07 2.0037856e-05 -23.058968 0 1498900 -23.058968 -23.058968 4.2716661e-08 3.8903455e-07 -1.1447527e-07 -1.464093e-07 -23.058968 0 1499000 -23.058968 -23.058968 1.0424348e-09 4.5678774e-09 -9.9599629e-10 -4.4457671e-10 -23.058968 0 1499091 -23.058968 -23.058968 7.9080973e-10 7.6171249e-10 1.5945062e-09 1.6210519e-11 -23.058968 0 Loop time of 1.2266 on 1 procs for 685 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 = -23.0589232769 -23.0589677652 -23.0589677652 Force two-norm initial, final = 0.0891022 1.87896e-12 Force max component initial, final = 0.0596285 1.64802e-12 Final line search alpha, max atom move = 1 1.64802e-12 Iterations, force evaluations = 685 1369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0454 | 1.0454 | 1.0454 | 0.0 | 85.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042917 | 0.042917 | 0.042917 | 0.0 | 3.50 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.07 Other | | 0.1372 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499091 -23.063729 -23.063729 -23.161991 -4.1859575 -3.8418748 -61.458142 -23.063729 0 1499100 -23.063845 -23.063845 -15.735154 -10.050307 -23.827659 -13.327497 -23.063845 0 1499200 -23.063873 -23.063873 -1.2414735 -1.0909265 -2.135525 -0.49796906 -23.063873 0 1499300 -23.063874 -23.063874 0.13681286 -0.29874959 0.49774867 0.2114395 -23.063874 0 1499400 -23.063874 -23.063874 0.35695467 0.54810474 0.3253938 0.19736549 -23.063874 0 1499500 -23.063874 -23.063874 0.014130083 -0.0091683138 0.033314243 0.018244318 -23.063874 0 1499600 -23.063874 -23.063874 -0.0013703872 -0.006868307 0.0030686624 -0.00031151694 -23.063874 0 1499700 -23.063874 -23.063874 -0.00027953574 0.00055470289 -0.00017690736 -0.0012164027 -23.063874 0 1499800 -23.063874 -23.063874 2.8320541e-05 0.00023054168 0.00037989474 -0.0005254748 -23.063874 0 1499900 -23.063874 -23.063874 -3.3530712e-05 -2.7226104e-05 -2.7848923e-05 -4.5517109e-05 -23.063874 0 1500000 -23.063874 -23.063874 7.7196645e-09 1.469859e-07 -2.1341898e-07 8.9592072e-08 -23.063874 0 1500100 -23.063874 -23.063874 -3.5548457e-09 -2.5808981e-09 -3.1360272e-09 -4.9476119e-09 -23.063874 0 1500103 -23.063874 -23.063874 2.4628991e-10 6.995638e-10 1.5928874e-10 -1.199828e-10 -23.063874 0 Loop time of 1.8216 on 1 procs for 1012 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 = -23.0637288386 -23.0638743959 -23.0638743959 Force two-norm initial, final = 0.0668591 2.09166e-12 Force max component initial, final = 0.0635358 7.23107e-13 Final line search alpha, max atom move = 1 7.23107e-13 Iterations, force evaluations = 1012 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5164 | 1.5164 | 1.5164 | 0.0 | 83.24 Neigh | 0.036535 | 0.036535 | 0.036535 | 0.0 | 2.01 Comm | 0.064958 | 0.064958 | 0.064958 | 0.0 | 3.57 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.02 Modify | 0.0013025 | 0.0013025 | 0.0013025 | 0.0 | 0.07 Other | | 0.2021 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 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 : 1500103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500103 -23.058371 -23.058371 26.639028 -55.025537 64.545015 70.397606 -23.058371 0 1500200 -23.058558 -23.058558 -0.40167532 0.54051628 1.2074415 -2.9529838 -23.058558 0 1500300 -23.058562 -23.058562 0.36951617 0.7403206 0.13213946 0.23608845 -23.058562 0 1500400 -23.058562 -23.058562 -0.062749971 -0.077787995 -0.23119361 0.12073169 -23.058562 0 1500500 -23.058562 -23.058562 0.0003421706 -0.0050795655 -0.017000976 0.023107053 -23.058562 0 1500600 -23.058562 -23.058562 0.0029417272 0.0021456052 0.003231855 0.0034477214 -23.058562 0 1500700 -23.058562 -23.058562 2.7629671e-08 9.7112656e-07 -1.4717354e-05 1.3829116e-05 -23.058562 0 1500800 -23.058562 -23.058562 -5.3720963e-06 -5.6200773e-06 -5.9949893e-06 -4.5012223e-06 -23.058562 0 1500809 -23.058562 -23.058562 -4.7837957e-10 3.7773838e-09 -4.0387196e-09 -1.1738029e-09 -23.058562 0 Loop time of 1.28414 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 = linesearch alpha is zero Energy initial, next-to-last, final = -23.0583709914 -23.0585618393 -23.0585618393 Force two-norm initial, final = 0.116232 3.16298e-10 Force max component initial, final = 0.0727677 7.67964e-11 Final line search alpha, max atom move = 0.5 3.83982e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0771 | 1.0771 | 1.0771 | 0.0 | 83.88 Neigh | 0.016684 | 0.016684 | 0.016684 | 0.0 | 1.30 Comm | 0.045851 | 0.045851 | 0.045851 | 0.0 | 3.57 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.07 Other | | 0.1434 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 1500809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500809 -23.050616 -23.050616 40.233629 -45.639324 62.134291 104.20592 -23.050616 0 1500900 -23.050992 -23.050992 -0.41150105 -0.10855268 -0.55468035 -0.57127013 -23.050992 0 1501000 -23.050993 -23.050993 -0.0098069719 0.012267994 -0.018337823 -0.023351087 -23.050993 0 1501100 -23.050993 -23.050993 -0.017579844 -0.027333768 -0.019510871 -0.0058948942 -23.050993 0 1501200 -23.050993 -23.050993 -0.0014853769 -0.0024951272 -0.001003564 -0.0009574396 -23.050993 0 1501300 -23.050993 -23.050993 5.5362106e-05 6.0101907e-05 9.0413718e-05 1.5570692e-05 -23.050993 0 1501400 -23.050993 -23.050993 -1.7842716e-05 -2.7168954e-05 -2.8051992e-05 1.6927988e-06 -23.050993 0 1501500 -23.050993 -23.050993 7.5872863e-06 1.2000113e-05 8.7550488e-06 2.0066973e-06 -23.050993 0 1501600 -23.050993 -23.050993 -1.0023606e-07 4.2968439e-08 2.9636132e-08 -3.7331276e-07 -23.050993 0 1501700 -23.050993 -23.050993 1.4304076e-07 5.4585148e-08 2.7536689e-07 9.9170238e-08 -23.050993 0 1501800 -23.050993 -23.050993 2.2479256e-08 3.7699776e-08 -1.2218728e-08 4.195672e-08 -23.050993 0 1501835 -23.050993 -23.050993 7.5425687e-10 1.2317209e-10 1.7682313e-08 -1.5542714e-08 -23.050993 0 Loop time of 1.82548 on 1 procs for 1026 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 = -23.0506158418 -23.0509930037 -23.0509930037 Force two-norm initial, final = 0.138077 2.78319e-11 Force max component initial, final = 0.10773 1.82815e-11 Final line search alpha, max atom move = 1 1.82815e-11 Iterations, force evaluations = 1026 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.533 | 1.533 | 1.533 | 0.0 | 83.98 Neigh | 0.026708 | 0.026708 | 0.026708 | 0.0 | 1.46 Comm | 0.064446 | 0.064446 | 0.064446 | 0.0 | 3.53 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0013092 | 0.0013092 | 0.0013092 | 0.0 | 0.07 Other | | 0.1998 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 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 : 1501835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501835 -23.042489 -23.042489 41.89864 -39.241219 53.239446 111.69769 -23.042489 0 1501900 -23.042908 -23.042908 -1.8909494 -2.9397997 -1.2930419 -1.4400067 -23.042908 0 1502000 -23.042916 -23.042916 -0.020015422 -0.12335496 0.039922957 0.023385737 -23.042916 0 1502100 -23.042916 -23.042916 2.99181e-05 0.00022172624 0.00046708757 -0.00059905951 -23.042916 0 1502190 -23.042916 -23.042916 -4.6143545e-08 -3.016683e-08 1.5891712e-07 -2.6718093e-07 -23.042916 0 Loop time of 0.683945 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0424887934 -23.042915834 -23.042915834 Force two-norm initial, final = 0.138885 2.77639e-08 Force max component initial, final = 0.115501 6.60512e-09 Final line search alpha, max atom move = 0.5 3.30256e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55279 | 0.55279 | 0.55279 | 0.0 | 80.82 Neigh | 0.032798 | 0.032798 | 0.032798 | 0.0 | 4.80 Comm | 0.024454 | 0.024454 | 0.024454 | 0.0 | 3.58 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.07 Other | | 0.07332 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59869 ave 59869 max 59869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59869 Ave neighs/atom = 516.112 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 : 1502190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502190 -23.035146 -23.035146 38.90568 -30.120355 44.34676 102.49063 -23.035146 0 1502200 -23.03543 -23.03543 -13.876469 -35.696868 -1.5641259 -4.3684129 -23.03543 0 1502300 -23.035502 -23.035502 0.52202946 2.8870196 -0.32624899 -0.99468226 -23.035502 0 1502400 -23.035503 -23.035503 -0.13712673 -0.17576766 0.17409832 -0.40971084 -23.035503 0 1502500 -23.035503 -23.035503 -0.23995097 -0.19763877 -0.23542421 -0.28678994 -23.035503 0 1502600 -23.035503 -23.035503 -0.00050901745 0.013421329 -0.0058211923 -0.0091271893 -23.035503 0 1502700 -23.035503 -23.035503 -4.4430329e-05 -0.0047020859 0.0034815004 0.0010872945 -23.035503 0 1502800 -23.035503 -23.035503 -2.4802279e-05 8.7396686e-07 -3.4114355e-05 -4.1166449e-05 -23.035503 0 1502801 -23.035503 -23.035503 1.2869064e-05 -0.00023265914 0.00032856404 -5.7297708e-05 -23.035503 0 Loop time of 1.08845 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 = -23.0351457372 -23.0355031467 -23.0355031467 Force two-norm initial, final = 0.124027 4.32065e-07 Force max component initial, final = 0.106005 3.39884e-07 Final line search alpha, max atom move = 1 3.39884e-07 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90836 | 0.90836 | 0.90836 | 0.0 | 83.45 Neigh | 0.023248 | 0.023248 | 0.023248 | 0.0 | 2.14 Comm | 0.038253 | 0.038253 | 0.038253 | 0.0 | 3.51 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.07 Other | | 0.1176 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59845 ave 59845 max 59845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59845 Ave neighs/atom = 515.905 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 : 1502801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502801 -23.029212 -23.029212 31.025377 -22.677214 32.78818 82.965167 -23.029212 0 1502900 -23.029448 -23.029448 -1.4181843 -0.95530309 -2.0569261 -1.2423237 -23.029448 0 1503000 -23.029449 -23.029449 -0.01167537 0.41259832 -0.61628201 0.16865758 -23.029449 0 1503100 -23.029449 -23.029449 -0.011356957 0.040048599 -0.01022502 -0.063894451 -23.029449 0 1503200 -23.029449 -23.029449 -0.0071028486 0.00083555951 -0.011313449 -0.010830656 -23.029449 0 1503300 -23.029449 -23.029449 0.004071715 0.0033714795 0.0050184513 0.0038252141 -23.029449 0 1503400 -23.029449 -23.029449 -0.00098760251 -0.0017671534 -9.7074916e-05 -0.0010985793 -23.029449 0 1503500 -23.029449 -23.029449 7.083221e-05 -0.00070385789 0.0010082777 -9.192322e-05 -23.029449 0 1503510 -23.029449 -23.029449 -6.0277438e-07 -6.5602815e-05 -5.1474387e-05 0.00011526888 -23.029449 0 Loop time of 1.27525 on 1 procs for 709 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 = -23.0292124344 -23.0294490406 -23.0294490406 Force two-norm initial, final = 0.0988536 3.04297e-07 Force max component initial, final = 0.0858294 1.19245e-07 Final line search alpha, max atom move = 1 1.19245e-07 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0688 | 1.0688 | 1.0688 | 0.0 | 83.81 Neigh | 0.021328 | 0.021328 | 0.021328 | 0.0 | 1.67 Comm | 0.044572 | 0.044572 | 0.044572 | 0.0 | 3.50 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.07 Other | | 0.1395 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59813 ave 59813 max 59813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59813 Ave neighs/atom = 515.629 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 : 1503510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503510 -23.025031 -23.025031 22.318438 -15.093894 22.889313 59.159895 -23.025031 0 1503600 -23.025151 -23.025151 0.17856885 0.11714379 0.14538712 0.27317563 -23.025151 0 1503700 -23.025152 -23.025152 0.049842989 0.10049838 0.010891436 0.038139152 -23.025152 0 1503800 -23.025152 -23.025152 -0.0010154002 -0.0044938552 -0.00081992656 0.0022675812 -23.025152 0 1503900 -23.025152 -23.025152 -3.8110838e-06 -6.8631507e-05 -3.2156936e-05 8.9355192e-05 -23.025152 0 1503973 -23.025152 -23.025152 -3.1411918e-07 -9.5251849e-08 -4.4337579e-07 -4.0372989e-07 -23.025152 0 Loop time of 0.852475 on 1 procs for 463 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 = -23.0250314467 -23.0251516196 -23.0251516196 Force two-norm initial, final = 0.0700202 9.35611e-10 Force max component initial, final = 0.0612134 4.58816e-10 Final line search alpha, max atom move = 0.5 2.29408e-10 Iterations, force evaluations = 463 925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70588 | 0.70588 | 0.70588 | 0.0 | 82.80 Neigh | 0.021549 | 0.021549 | 0.021549 | 0.0 | 2.53 Comm | 0.030629 | 0.030629 | 0.030629 | 0.0 | 3.59 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.07 Other | | 0.0937 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59813 ave 59813 max 59813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59813 Ave neighs/atom = 515.629 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 : 1503973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503973 -23.022794 -23.022794 12.237392 -7.6749109 12.038976 32.34811 -23.022794 0 1504000 -23.022827 -23.022827 -0.17568402 -0.67710624 -0.18117302 0.3312272 -23.022827 0 1504100 -23.02283 -23.02283 0.3966527 0.25154917 0.077422474 0.86098646 -23.02283 0 1504200 -23.02283 -23.02283 0.013029275 -0.010494591 0.027313814 0.0222686 -23.02283 0 1504300 -23.02283 -23.02283 0.0090723624 0.014465899 0.026619355 -0.013868167 -23.02283 0 1504400 -23.02283 -23.02283 -0.0012733844 -0.00070787582 -0.0016192239 -0.0014930533 -23.02283 0 1504500 -23.02283 -23.02283 0.00084703828 0.00121355 0.00022554451 0.0011020203 -23.02283 0 1504600 -23.02283 -23.02283 -0.00022440736 -0.00029507849 -9.588852e-05 -0.00028225506 -23.02283 0 1504679 -23.02283 -23.02283 1.4049288e-08 1.2031035e-07 -1.4007657e-07 6.1914083e-08 -23.02283 0 Loop time of 1.27532 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0227937187 -23.0228296755 -23.0228296755 Force two-norm initial, final = 0.0379758 1.37989e-08 Force max component initial, final = 0.0334754 3.03953e-09 Final line search alpha, max atom move = 0.5 1.51976e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0756 | 1.0756 | 1.0756 | 0.0 | 84.34 Neigh | 0.0073349 | 0.0073349 | 0.0073349 | 0.0 | 0.58 Comm | 0.045447 | 0.045447 | 0.045447 | 0.0 | 3.56 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.08 Other | | 0.1457 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 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 : 1504679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504679 -23.022545 -23.022545 1.1996808 -1.6888273 1.3488174 3.9390522 -23.022545 0 1504700 -23.022545 -23.022545 -0.40164952 -0.24339651 -0.38728186 -0.5742702 -23.022545 0 1504800 -23.022545 -23.022545 -0.002203481 0.019384202 -0.017886211 -0.0081084344 -23.022545 0 1504900 -23.022545 -23.022545 -1.7306574e-05 -0.00025596964 7.2393705e-05 0.00013165621 -23.022545 0 1504974 -23.022545 -23.022545 -1.3006576e-06 -2.1184263e-06 -6.5298683e-07 -1.1305598e-06 -23.022545 0 Loop time of 0.536681 on 1 procs for 295 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 = -23.0225448778 -23.0225454927 -23.0225454927 Force two-norm initial, final = 0.00484293 4.03587e-09 Force max component initial, final = 0.00407663 2.19244e-09 Final line search alpha, max atom move = 1 2.19244e-09 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45733 | 0.45733 | 0.45733 | 0.0 | 85.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0187 | 0.0187 | 0.0187 | 0.0 | 3.48 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.07 Other | | 0.0602 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504974 -23.024292 -23.024292 -9.1205715 4.9980806 -8.5473351 -23.81246 -23.024292 0 1505000 -23.024309 -23.024309 0.55545792 -1.0048544 -0.43878307 3.1100112 -23.024309 0 1505100 -23.024311 -23.024311 0.1994909 -0.11143497 0.53602214 0.17388552 -23.024311 0 1505200 -23.024311 -23.024311 -0.14570642 -0.0028114364 -0.20463726 -0.22967055 -23.024311 0 1505300 -23.024311 -23.024311 0.0056872036 0.012509155 -0.011327875 0.015880331 -23.024311 0 1505400 -23.024311 -23.024311 0.0019321418 -0.0002621901 -0.00030975391 0.0063683694 -23.024311 0 1505500 -23.024311 -23.024311 0.0028687274 0.003988318 0.0045995081 1.8356092e-05 -23.024311 0 1505600 -23.024311 -23.024311 -0.0013380027 0.00019955061 -0.00038809247 -0.0038254662 -23.024311 0 1505700 -23.024311 -23.024311 3.987564e-05 4.0548772e-05 4.0576938e-05 3.8501209e-05 -23.024311 0 1505702 -23.024311 -23.024311 -1.7604944e-06 -1.8493988e-06 -1.7849283e-06 -1.647156e-06 -23.024311 0 Loop time of 1.30311 on 1 procs for 728 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0242915383 -23.0243108398 -23.0243108398 Force two-norm initial, final = 0.0276577 1.56985e-08 Force max component initial, final = 0.0246443 3.41834e-09 Final line search alpha, max atom move = 0.5 1.70917e-09 Iterations, force evaluations = 728 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1073 | 1.1073 | 1.1073 | 0.0 | 84.98 Neigh | 0.0051043 | 0.0051043 | 0.0051043 | 0.0 | 0.39 Comm | 0.045478 | 0.045478 | 0.045478 | 0.0 | 3.49 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.07 Other | | 0.1441 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 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 : 1505702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505702 -23.027987 -23.027987 -17.802307 13.19952 -17.898851 -48.707588 -23.027987 0 1505800 -23.028073 -23.028073 0.24567051 0.45347537 -0.14661686 0.43015301 -23.028073 0 1505900 -23.028073 -23.028073 0.099321389 0.281601 0.073830458 -0.057467296 -23.028073 0 1506000 -23.028073 -23.028073 0.034447431 0.059673952 -0.021632145 0.065300485 -23.028073 0 1506100 -23.028073 -23.028073 0.00093098339 -0.0021708678 0.0033816402 0.0015821778 -23.028073 0 1506200 -23.028073 -23.028073 -1.9650625e-06 1.3450982e-05 5.9260571e-06 -2.5272226e-05 -23.028073 0 1506300 -23.028073 -23.028073 1.8947331e-06 -9.292077e-07 4.0696806e-06 2.5437265e-06 -23.028073 0 1506400 -23.028073 -23.028073 3.844752e-07 3.7356277e-07 1.367219e-08 7.6619065e-07 -23.028073 0 1506414 -23.028073 -23.028073 6.3226463e-09 1.2489615e-09 7.6688571e-09 1.005012e-08 -23.028073 0 Loop time of 1.26855 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 = linesearch alpha is zero Energy initial, next-to-last, final = -23.0279870802 -23.0280732087 -23.0280732087 Force two-norm initial, final = 0.057496 2.05904e-10 Force max component initial, final = 0.0504063 4.54671e-11 Final line search alpha, max atom move = 0.5 2.27336e-11 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0736 | 1.0736 | 1.0736 | 0.0 | 84.63 Neigh | 0.011066 | 0.011066 | 0.011066 | 0.0 | 0.87 Comm | 0.044427 | 0.044427 | 0.044427 | 0.0 | 3.50 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.07 Other | | 0.1384 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506414 -23.033493 -23.033493 -26.880276 19.125933 -27.664454 -72.102305 -23.033493 0 1506500 -23.033683 -23.033683 0.070612424 0.97278383 -0.12119283 -0.63975373 -23.033683 0 1506600 -23.033683 -23.033683 -0.29197559 -0.023450055 -0.44383584 -0.40864089 -23.033683 0 1506700 -23.033683 -23.033683 -0.045085043 -0.066048288 0.027898236 -0.097105076 -23.033683 0 1506800 -23.033683 -23.033683 -0.0026823927 -0.0026580138 -0.0027523147 -0.0026368498 -23.033683 0 1506863 -23.033683 -23.033683 -3.0036284e-05 2.81944e-05 -0.00011046968 -7.8335753e-06 -23.033683 0 Loop time of 0.8277 on 1 procs for 449 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0334926701 -23.033683386 -23.033683386 Force two-norm initial, final = 0.0853854 2.99422e-07 Force max component initial, final = 0.0746086 1.14294e-07 Final line search alpha, max atom move = 0.5 5.71471e-08 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69098 | 0.69098 | 0.69098 | 0.0 | 83.48 Neigh | 0.016262 | 0.016262 | 0.016262 | 0.0 | 1.96 Comm | 0.029182 | 0.029182 | 0.029182 | 0.0 | 3.53 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.07 Other | | 0.0906 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 1506863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506863 -23.040503 -23.040503 -33.442691 25.878926 -36.616489 -89.590509 -23.040503 0 1506900 -23.04079 -23.04079 1.4961064 6.5346857 -13.178546 11.132179 -23.04079 0 1507000 -23.040807 -23.040807 0.018631074 0.01261215 -0.020339114 0.063620187 -23.040807 0 1507100 -23.040807 -23.040807 0.0052629713 0.0048021256 0.0027121156 0.0082746728 -23.040807 0 1507200 -23.040807 -23.040807 5.5077719e-05 -0.00018705266 -0.00059296106 0.00094524688 -23.040807 0 1507300 -23.040807 -23.040807 6.8510064e-05 7.0000219e-05 6.5364222e-05 7.016575e-05 -23.040807 0 1507400 -23.040807 -23.040807 -3.3208785e-07 1.1505593e-06 -1.2853143e-06 -8.6150855e-07 -23.040807 0 1507500 -23.040807 -23.040807 7.1947703e-10 -2.1299583e-08 -3.2319618e-08 5.5777632e-08 -23.040807 0 1507600 -23.040807 -23.040807 -1.0390382e-09 -2.0851264e-09 1.8925085e-10 -1.221239e-09 -23.040807 0 1507700 -23.040807 -23.040807 1.5306635e-09 1.8688442e-09 1.3920448e-10 2.5839417e-09 -23.040807 0 Loop time of 1.5021 on 1 procs for 837 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 = -23.0405033256 -23.0408072874 -23.0408072874 Force two-norm initial, final = 0.107496 3.33954e-12 Force max component initial, final = 0.0926891 2.67342e-12 Final line search alpha, max atom move = 1 2.67342e-12 Iterations, force evaluations = 837 1673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2606 | 1.2606 | 1.2606 | 0.0 | 83.92 Neigh | 0.025204 | 0.025204 | 0.025204 | 0.0 | 1.68 Comm | 0.052454 | 0.052454 | 0.052454 | 0.0 | 3.49 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.0010884 | 0.0010884 | 0.0010884 | 0.0 | 0.07 Other | | 0.1625 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 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 : 1507700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507700 -23.048459 -23.048459 -37.983771 32.986142 -45.40468 -101.53278 -23.048459 0 1507800 -23.048846 -23.048846 0.27987924 1.0522397 -1.0992329 0.88663083 -23.048846 0 1507900 -23.048848 -23.048848 0.016155853 0.018262119 0.025622324 0.0045831168 -23.048848 0 1508000 -23.048848 -23.048848 0.0033413167 0.011198073 -0.0043593386 0.0031852161 -23.048848 0 1508100 -23.048848 -23.048848 -0.013903691 -0.036434834 0.002435876 -0.007712116 -23.048848 0 1508200 -23.048848 -23.048848 -0.0052041628 -0.008259284 -0.0023162837 -0.0050369208 -23.048848 0 1508300 -23.048848 -23.048848 -0.0061238429 -0.0071624424 -0.0011325509 -0.010076535 -23.048848 0 1508400 -23.048848 -23.048848 -0.00092838562 -0.0024743024 0.0012737552 -0.0015846097 -23.048848 0 1508500 -23.048848 -23.048848 0.0012250576 0.0024990938 0.0041776504 -0.0030015715 -23.048848 0 1508600 -23.048848 -23.048848 0.00012080042 -3.9577717e-05 0.00052431965 -0.00012234068 -23.048848 0 1508700 -23.048848 -23.048848 0.00086465971 -0.00024744182 0.0024622489 0.00037917202 -23.048848 0 1508800 -23.048848 -23.048848 -0.0011294602 -0.0014949332 -0.00069606615 -0.0011973812 -23.048848 0 1508900 -23.048848 -23.048848 2.1727508e-06 5.2108679e-06 1.7046869e-06 -3.9730245e-07 -23.048848 0 1509000 -23.048848 -23.048848 -2.86196e-07 -4.6834646e-07 -6.0416546e-07 2.1392392e-07 -23.048848 0 1509091 -23.048848 -23.048848 1.015383e-07 1.2610055e-07 1.0234797e-07 7.616637e-08 -23.048848 0 Loop time of 2.46264 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 = -23.0484590293 -23.0488477816 -23.0488477816 Force two-norm initial, final = 0.12419 1.85689e-10 Force max component initial, final = 0.105022 1.30386e-10 Final line search alpha, max atom move = 1 1.30386e-10 Iterations, force evaluations = 1391 2779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0874 | 2.0874 | 2.0874 | 0.0 | 84.76 Neigh | 0.019323 | 0.019323 | 0.019323 | 0.0 | 0.78 Comm | 0.08573 | 0.08573 | 0.08573 | 0.0 | 3.48 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.01 Modify | 0.0016868 | 0.0016868 | 0.0016868 | 0.0 | 0.07 Other | | 0.2681 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 1509091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509091 -23.056415 -23.056415 -37.390203 40.605834 -53.219306 -99.557138 -23.056415 0 1509100 -23.056675 -23.056675 -11.008369 -2.4648746 -11.084593 -19.475639 -23.056675 0 1509200 -23.056793 -23.056793 3.8062465 5.0478841 -1.0227752 7.3936307 -23.056793 0 1509300 -23.056795 -23.056795 -0.40237736 -0.92736774 -0.15154219 -0.12822215 -23.056795 0 1509400 -23.056796 -23.056796 -0.15533172 -0.15277706 -0.57661903 0.26340092 -23.056796 0 1509500 -23.056796 -23.056796 -0.0095156709 0.0016376623 -0.0032682579 -0.026916417 -23.056796 0 1509600 -23.056796 -23.056796 0.0058020114 -0.00077337032 0.0039225512 0.014256853 -23.056796 0 1509700 -23.056796 -23.056796 -0.00017611931 0.0022986986 -0.002223381 -0.00060367545 -23.056796 0 1509705 -23.056796 -23.056796 0.0069969984 0.0050950846 0.0081844754 0.0077114354 -23.056796 0 Loop time of 1.12367 on 1 procs for 614 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 = -23.0564148258 -23.0567959113 -23.0567959113 Force two-norm initial, final = 0.128019 1.28177e-05 Force max component initial, final = 0.102955 8.46304e-06 Final line search alpha, max atom move = 1 8.46304e-06 Iterations, force evaluations = 614 1227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93902 | 0.93902 | 0.93902 | 0.0 | 83.57 Neigh | 0.02051 | 0.02051 | 0.02051 | 0.0 | 1.83 Comm | 0.039766 | 0.039766 | 0.039766 | 0.0 | 3.54 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.07 Other | | 0.1234 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 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 : 1509705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509705 -23.062819 -23.062819 -28.921492 49.329137 -58.753815 -77.339797 -23.062819 0 1509800 -23.063062 -23.063062 -1.4794086 -0.19514955 -0.72304348 -3.5200328 -23.063062 0 1509900 -23.063063 -23.063063 -0.090178889 -0.20955066 -0.19811199 0.13712598 -23.063063 0 1510000 -23.063063 -23.063063 0.015808499 0.023066885 0.023207685 0.0011509271 -23.063063 0 1510100 -23.063063 -23.063063 -0.00031274134 -6.6444019e-05 -0.00065323715 -0.00021854284 -23.063063 0 1510200 -23.063063 -23.063063 -5.076799e-05 -4.8400216e-05 -5.8239745e-05 -4.5664008e-05 -23.063063 0 1510300 -23.063063 -23.063063 -2.2153746e-07 -3.4817715e-07 -6.9601612e-08 -2.4683362e-07 -23.063063 0 1510400 -23.063063 -23.063063 -2.6976068e-09 -1.1545202e-08 1.3089943e-08 -9.6375614e-09 -23.063063 0 1510426 -23.063063 -23.063063 6.10309e-09 4.6160997e-09 6.2439558e-09 7.4492146e-09 -23.063063 0 Loop time of 1.30184 on 1 procs for 721 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 = -23.062819117 -23.0630629989 -23.0630629989 Force two-norm initial, final = 0.115395 1.79635e-11 Force max component initial, final = 0.0799613 7.70212e-12 Final line search alpha, max atom move = 1 7.70212e-12 Iterations, force evaluations = 721 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0947 | 1.0947 | 1.0947 | 0.0 | 84.09 Neigh | 0.017576 | 0.017576 | 0.017576 | 0.0 | 1.35 Comm | 0.045762 | 0.045762 | 0.045762 | 0.0 | 3.52 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.07 Other | | 0.1427 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 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 : 1510426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510426 -23.065571 -23.065571 -11.79918 57.416182 -60.5272 -32.286522 -23.065571 0 1510500 -23.065627 -23.065627 0.87280409 0.58079277 1.7030115 0.33460805 -23.065627 0 1510600 -23.065627 -23.065627 0.027681052 0.023854264 0.023872209 0.035316684 -23.065627 0 1510700 -23.065627 -23.065627 0.010548304 0.01051516 0.011255997 0.0098737565 -23.065627 0 1510720 -23.065627 -23.065627 -0.0012211799 -0.0015925503 -0.0011167428 -0.00095424675 -23.065627 0 Loop time of 0.521691 on 1 procs for 294 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 = -23.0655712105 -23.0656268977 -23.0656268977 Force two-norm initial, final = 0.0930734 3.13e-06 Force max component initial, final = 0.0625682 1.6457e-06 Final line search alpha, max atom move = 1 1.6457e-06 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44339 | 0.44339 | 0.44339 | 0.0 | 84.99 Neigh | 0.0027752 | 0.0027752 | 0.0027752 | 0.0 | 0.53 Comm | 0.018174 | 0.018174 | 0.018174 | 0.0 | 3.48 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.07 Other | | 0.05688 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 1510720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510720 -23.062538 -23.062538 14.719178 62.411487 -57.225113 38.971159 -23.062538 0 1510800 -23.062608 -23.062608 -0.87292401 -1.074269 0.33458341 -1.8790864 -23.062608 0 1510900 -23.062608 -23.062608 -0.055016639 0.025358376 -0.056328183 -0.13408011 -23.062608 0 1511000 -23.062608 -23.062608 -0.001834827 -0.0029548701 -0.0023943452 -0.00015526582 -23.062608 0 1511100 -23.062608 -23.062608 0.0019996055 0.0020949926 0.0019414532 0.0019623706 -23.062608 0 1511105 -23.062608 -23.062608 8.654997e-07 -1.5427257e-06 -3.9536393e-05 4.3675618e-05 -23.062608 0 Loop time of 0.701337 on 1 procs for 385 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0625375326 -23.062608027 -23.062608027 Force two-norm initial, final = 0.0971905 3.1523e-07 Force max component initial, final = 0.0645117 5.89796e-08 Final line search alpha, max atom move = 0.5 2.94898e-08 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58753 | 0.58753 | 0.58753 | 0.0 | 83.77 Neigh | 0.012466 | 0.012466 | 0.012466 | 0.0 | 1.78 Comm | 0.024683 | 0.024683 | 0.024683 | 0.0 | 3.52 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.07 Other | | 0.07608 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 1511105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511105 -23.052676 -23.052676 47.124457 62.294751 -48.458489 127.53711 -23.052676 0 1511200 -23.053245 -23.053245 0.52833131 0.44741526 1.6461396 -0.50856095 -23.053245 0 1511300 -23.053248 -23.053248 -0.0052429479 -0.012067931 0.055428097 -0.05908901 -23.053248 0 1511400 -23.053248 -23.053248 5.0253588e-05 -0.00081017936 0.00042762316 0.00053331697 -23.053248 0 1511500 -23.053248 -23.053248 -3.4556761e-06 -2.8857589e-06 -3.6982543e-06 -3.7830152e-06 -23.053248 0 1511593 -23.053248 -23.053248 -2.6146216e-09 -1.1202552e-09 -1.673785e-09 -5.0498246e-09 -23.053248 0 Loop time of 0.898544 on 1 procs for 488 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 = -23.0526764022 -23.0532478942 -23.0532478942 Force two-norm initial, final = 0.160537 6.18876e-12 Force max component initial, final = 0.131839 5.21975e-12 Final line search alpha, max atom move = 1 5.21975e-12 Iterations, force evaluations = 488 975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75057 | 0.75057 | 0.75057 | 0.0 | 83.53 Neigh | 0.019166 | 0.019166 | 0.019166 | 0.0 | 2.13 Comm | 0.03137 | 0.03137 | 0.03137 | 0.0 | 3.49 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.07 Other | | 0.0967 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 1511593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511593 -23.03697 -23.03697 77.897146 55.091596 -36.455596 215.05544 -23.03697 0 1511600 -23.037983 -23.037983 9.8991255 0.79874881 10.853628 18.045 -23.037983 0 1511700 -23.03845 -23.03845 1.2643787 -0.41371731 2.5394055 1.6674479 -23.03845 0 1511800 -23.038454 -23.038454 -0.18195798 -0.81504417 0.1394 0.12977021 -23.038454 0 1511900 -23.038454 -23.038454 -0.0031542867 -0.0099997712 -0.0056712657 0.0062081767 -23.038454 0 1512000 -23.038454 -23.038454 0.00013364683 0.00013407849 0.00013900789 0.00012785409 -23.038454 0 1512100 -23.038454 -23.038454 1.1665005e-06 -1.3269007e-06 1.7119743e-06 3.1144278e-06 -23.038454 0 1512200 -23.038454 -23.038454 -2.1913927e-09 -8.418807e-08 2.1095999e-08 5.6517892e-08 -23.038454 0 1512275 -23.038454 -23.038454 8.3792024e-10 1.3307238e-10 3.3386907e-09 -9.5800233e-10 -23.038454 0 Loop time of 1.26556 on 1 procs for 682 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 = -23.036970271 -23.0384538904 -23.0384538904 Force two-norm initial, final = 0.242673 4.07096e-12 Force max component initial, final = 0.222367 3.45412e-12 Final line search alpha, max atom move = 1 3.45412e-12 Iterations, force evaluations = 682 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.032 | 1.032 | 1.032 | 0.0 | 81.54 Neigh | 0.055928 | 0.055928 | 0.055928 | 0.0 | 4.42 Comm | 0.044797 | 0.044797 | 0.044797 | 0.0 | 3.54 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.07 Other | | 0.1318 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 1512275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512275 -23.017946 -23.017946 98.287291 41.749291 -24.7685 277.88108 -23.017946 0 1512300 -23.020078 -23.020078 1.7824353 7.1448573 4.4159208 -6.2134723 -23.020078 0 1512400 -23.020283 -23.020283 1.9021088 5.5651276 0.46476001 -0.32356128 -23.020283 0 1512500 -23.020289 -23.020289 0.28414192 0.75109992 0.18642671 -0.085100869 -23.020289 0 1512600 -23.020289 -23.020289 0.026940008 0.031759138 -0.043158246 0.092219133 -23.020289 0 1512700 -23.020289 -23.020289 -0.0055686083 -0.0078298782 -0.008264771 -0.00061117571 -23.020289 0 1512800 -23.020289 -23.020289 -2.0467525e-05 -6.4776254e-05 -0.0001276265 0.00013100018 -23.020289 0 1512900 -23.020289 -23.020289 3.2078149e-05 2.7493589e-05 2.389476e-05 4.4846099e-05 -23.020289 0 1512981 -23.020289 -23.020289 1.151675e-09 -6.5239145e-09 7.1855599e-09 2.7933796e-09 -23.020289 0 Loop time of 1.31486 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0179463543 -23.0202890822 -23.0202890822 Force two-norm initial, final = 0.304867 1.80163e-10 Force max component initial, final = 0.287449 4.37761e-11 Final line search alpha, max atom move = 0.5 2.18881e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0749 | 1.0749 | 1.0749 | 0.0 | 81.75 Neigh | 0.052377 | 0.052377 | 0.052377 | 0.0 | 3.98 Comm | 0.046796 | 0.046796 | 0.046796 | 0.0 | 3.56 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.07 Other | | 0.1396 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 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 : 1512981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512981 -22.998143 -22.998143 106.90169 27.378615 -15.185287 308.51174 -22.998143 0 1513000 -23.000574 -23.000574 -33.452375 8.5403341 -13.426178 -95.471281 -23.000574 0 1513100 -23.000914 -23.000914 -2.7834069 -1.2349026 -4.1530357 -2.9622824 -23.000914 0 1513200 -23.000917 -23.000917 -0.080053519 -0.076178857 -0.24305532 0.079073616 -23.000917 0 1513300 -23.000917 -23.000917 -0.011263606 -0.031190978 0.080682001 -0.08328184 -23.000917 0 1513400 -23.000917 -23.000917 0.12649056 -0.25778217 0.29279216 0.34446169 -23.000917 0 1513500 -23.000917 -23.000917 0.00036602722 0.00074412601 -0.00058664284 0.00094059851 -23.000917 0 1513600 -23.000917 -23.000917 8.9119343e-07 2.1342787e-06 3.5448455e-06 -3.0055439e-06 -23.000917 0 1513634 -23.000917 -23.000917 2.9948479e-06 3.9885109e-07 -1.2893293e-06 9.8750218e-06 -23.000917 0 Loop time of 1.23523 on 1 procs for 653 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 = -22.9981428421 -23.0009172171 -23.0009172171 Force two-norm initial, final = 0.335232 1.08024e-08 Force max component initial, final = 0.319308 1.02196e-08 Final line search alpha, max atom move = 1 1.02196e-08 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99854 | 0.99854 | 0.99854 | 0.0 | 80.84 Neigh | 0.064265 | 0.064265 | 0.064265 | 0.0 | 5.20 Comm | 0.043812 | 0.043812 | 0.043812 | 0.0 | 3.55 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.06 Other | | 0.1276 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 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 : 1513634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513634 -22.979195 -22.979195 105.21968 12.240392 -8.4810343 311.89968 -22.979195 0 1513700 -22.981902 -22.981902 -0.042090552 4.3497467 -1.0194732 -3.4565451 -22.981902 0 1513800 -22.981973 -22.981973 -0.043788126 0.8095432 0.49680822 -1.4377158 -22.981973 0 1513900 -22.981974 -22.981974 0.020250587 0.051251148 0.033188404 -0.023687792 -22.981974 0 1514000 -22.981974 -22.981974 0.0012133692 0.0022736957 0.0026349773 -0.0012685654 -22.981974 0 1514100 -22.981974 -22.981974 -0.00052849473 -0.00108509 -0.00083682857 0.00033643442 -22.981974 0 1514159 -22.981974 -22.981974 -0.00038036595 -0.00061940309 -0.00035315631 -0.00016853846 -22.981974 0 Loop time of 1.00987 on 1 procs for 525 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 = -22.9791954957 -22.9819738456 -22.9819738456 Force two-norm initial, final = 0.337457 7.99384e-07 Force max component initial, final = 0.323012 6.41956e-07 Final line search alpha, max atom move = 1 6.41956e-07 Iterations, force evaluations = 525 1049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80169 | 0.80169 | 0.80169 | 0.0 | 79.39 Neigh | 0.064615 | 0.064615 | 0.064615 | 0.0 | 6.40 Comm | 0.03697 | 0.03697 | 0.03697 | 0.0 | 3.66 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.07 Other | | 0.1058 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 1514159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514159 -22.961957 -22.961957 97.706264 1.0980928 -4.2934888 296.31419 -22.961957 0 1514200 -22.964334 -22.964334 -2.5879997 2.1461143 -4.7301787 -5.1799347 -22.964334 0 1514300 -22.964426 -22.964426 -1.3115663 -0.78537271 -1.054584 -2.0947422 -22.964426 0 1514400 -22.964427 -22.964427 0.90880793 1.0459199 0.87498234 0.80552159 -22.964427 0 1514500 -22.964427 -22.964427 -0.20026404 -0.5366892 -0.4108352 0.34673227 -22.964427 0 1514600 -22.964427 -22.964427 -0.0029496119 -0.010723139 0.0084452094 -0.0065709066 -22.964427 0 1514700 -22.964427 -22.964427 -0.00022575807 -0.00026471879 -0.00017853782 -0.00023401762 -22.964427 0 1514800 -22.964427 -22.964427 -2.4517037e-05 -8.7543935e-06 -4.3930874e-05 -2.0865842e-05 -22.964427 0 1514900 -22.964427 -22.964427 6.896736e-07 1.0048519e-06 5.7124704e-07 4.9292182e-07 -22.964427 0 1515000 -22.964427 -22.964427 1.5309036e-07 3.2368588e-07 5.20929e-08 8.3492296e-08 -22.964427 0 1515100 -22.964427 -22.964427 7.3701325e-08 2.4582323e-07 -9.4562968e-09 -1.5262953e-08 -22.964427 0 1515200 -22.964427 -22.964427 -5.1139245e-10 -3.1084806e-09 3.6437161e-10 1.2099317e-09 -22.964427 0 1515292 -22.964427 -22.964427 4.2977704e-09 3.6308356e-09 4.7832987e-09 4.4791769e-09 -22.964427 0 Loop time of 2.02367 on 1 procs for 1133 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 = -22.9619572096 -22.9644273066 -22.9644273066 Force two-norm initial, final = 0.320098 1.09543e-11 Force max component initial, final = 0.307067 4.9596e-12 Final line search alpha, max atom move = 1 4.9596e-12 Iterations, force evaluations = 1133 2265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6812 | 1.6812 | 1.6812 | 0.0 | 83.08 Neigh | 0.051771 | 0.051771 | 0.051771 | 0.0 | 2.56 Comm | 0.071873 | 0.071873 | 0.071873 | 0.0 | 3.55 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.0014126 | 0.0014126 | 0.0014126 | 0.0 | 0.07 Other | | 0.2171 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 41 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 : 1515292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515292 -22.946706 -22.946706 88.514208 -4.3112608 -1.7397603 271.59365 -22.946706 0 1515300 -22.948118 -22.948118 -72.096292 -93.885827 -121.18133 -1.2217233 -22.948118 0 1515400 -22.948756 -22.948756 -4.0451742 -9.0271927 3.9845202 -7.0928501 -22.948756 0 1515500 -22.948761 -22.948761 -0.038897548 -0.16680235 -0.46562055 0.51573025 -22.948761 0 1515600 -22.948761 -22.948761 -0.18536856 -0.72632868 -0.036201121 0.20642412 -22.948761 0 1515700 -22.948761 -22.948761 -0.01410911 -0.047201527 -0.017677236 0.022551433 -22.948761 0 1515800 -22.948761 -22.948761 0.0001946856 7.9650146e-05 0.00037624548 0.00012816119 -22.948761 0 1515900 -22.948761 -22.948761 -8.1168751e-06 5.5078194e-05 1.8094332e-06 -8.1238253e-05 -22.948761 0 1516000 -22.948761 -22.948761 -3.0584364e-08 -4.7993238e-07 -3.6074235e-07 7.4892164e-07 -22.948761 0 1516100 -22.948761 -22.948761 -4.1592652e-08 1.4629974e-09 -8.6388924e-08 -3.9852031e-08 -22.948761 0 1516128 -22.948761 -22.948761 -9.2835641e-09 -5.0954349e-09 -6.1993329e-09 -1.6555925e-08 -22.948761 0 Loop time of 1.52496 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 = -22.9467055649 -22.9487614075 -22.9487614075 Force two-norm initial, final = 0.293135 2.92569e-11 Force max component initial, final = 0.281622 1.71668e-11 Final line search alpha, max atom move = 1 1.71668e-11 Iterations, force evaluations = 836 1671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2681 | 1.2681 | 1.2681 | 0.0 | 83.15 Neigh | 0.031747 | 0.031747 | 0.031747 | 0.0 | 2.08 Comm | 0.054668 | 0.054668 | 0.054668 | 0.0 | 3.58 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.02 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.07 Other | | 0.1692 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59670 ave 59670 max 59670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59670 Ave neighs/atom = 514.397 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 : 1516128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516128 -22.93355 -22.93355 77.950868 -7.5509566 -0.3091154 241.71268 -22.93355 0 1516200 -22.935129 -22.935129 -8.3206567 -7.4402904 -2.1372221 -15.384458 -22.935129 0 1516300 -22.935165 -22.935165 0.3452793 0.23237787 0.62693424 0.17652581 -22.935165 0 1516400 -22.935165 -22.935165 0.00176998 0.004567117 -0.0022560977 0.0029989207 -22.935165 0 1516500 -22.935165 -22.935165 -0.0018066878 -0.011698197 -0.0012739914 0.0075521246 -22.935165 0 1516600 -22.935165 -22.935165 -0.001553216 -0.0017048153 -0.0024612612 -0.00049357146 -22.935165 0 Loop time of 0.872782 on 1 procs for 472 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 = -22.9335496955 -22.9351650939 -22.9351650939 Force two-norm initial, final = 0.260705 3.48827e-06 Force max component initial, final = 0.250784 2.55484e-06 Final line search alpha, max atom move = 1 2.55484e-06 Iterations, force evaluations = 472 943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71221 | 0.71221 | 0.71221 | 0.0 | 81.60 Neigh | 0.034027 | 0.034027 | 0.034027 | 0.0 | 3.90 Comm | 0.031468 | 0.031468 | 0.031468 | 0.0 | 3.61 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.07 Other | | 0.09433 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59670 ave 59670 max 59670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59670 Ave neighs/atom = 514.397 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 : 1516600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516600 -22.922429 -22.922429 65.196429 -10.71474 0.078283548 206.22574 -22.922429 0 1516700 -22.923622 -22.923622 2.6598114 3.1730993 2.415244 2.391091 -22.923622 0 1516800 -22.923624 -22.923624 0.16250517 0.20427852 0.22191295 0.061324023 -22.923624 0 1516900 -22.923624 -22.923624 0.014975503 0.30193265 -0.058031684 -0.19897445 -22.923624 0 1517000 -22.923625 -22.923625 0.00017685638 0.0030627139 -0.0040388637 0.0015067189 -22.923625 0 1517100 -22.923625 -22.923625 4.6254542e-05 -8.3101659e-05 -0.00039149877 0.00061336406 -22.923625 0 1517200 -22.923625 -22.923625 0.0002579365 0.00012565636 0.00061319463 3.4958513e-05 -22.923625 0 1517300 -22.923625 -22.923625 -5.6468722e-05 -3.8059557e-05 -7.0919471e-05 -6.0427137e-05 -22.923625 0 1517306 -22.923625 -22.923625 6.0446467e-08 2.1697829e-06 5.3763613e-06 -7.3648047e-06 -22.923625 0 Loop time of 1.28779 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 = linesearch alpha is zero Energy initial, next-to-last, final = -22.9224288061 -22.9236245104 -22.9236245104 Force two-norm initial, final = 0.222608 4.54824e-08 Force max component initial, final = 0.214079 7.64524e-09 Final line search alpha, max atom move = 0.5 3.82262e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0662 | 1.0662 | 1.0662 | 0.0 | 82.80 Neigh | 0.036318 | 0.036318 | 0.036318 | 0.0 | 2.82 Comm | 0.045273 | 0.045273 | 0.045273 | 0.0 | 3.52 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.07 Other | | 0.1389 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59556 ave 59556 max 59556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59556 Ave neighs/atom = 513.414 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 : 1517306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517306 -22.913214 -22.913214 53.536729 -11.816918 0.32002138 172.10708 -22.913214 0 1517400 -22.914052 -22.914052 -1.1163716 2.8994252 -1.0986919 -5.149848 -22.914052 0 1517500 -22.914057 -22.914057 -0.0097068004 0.02100852 -0.013148658 -0.036980263 -22.914057 0 1517600 -22.914057 -22.914057 -0.0044091605 -0.015715636 0.021276829 -0.018788674 -22.914057 0 1517700 -22.914057 -22.914057 0.0028188614 -0.008332126 0.0038008277 0.012987882 -22.914057 0 1517800 -22.914057 -22.914057 0.0057655271 0.0067122827 0.0012481542 0.0093361443 -22.914057 0 1517900 -22.914057 -22.914057 8.3532292e-05 9.4618732e-05 9.9359651e-05 5.6618492e-05 -22.914057 0 1517948 -22.914057 -22.914057 -3.2647748e-05 -4.5074956e-05 -2.4913294e-05 -2.7954995e-05 -22.914057 0 Loop time of 1.19987 on 1 procs for 642 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 = -22.9132136221 -22.9140567367 -22.9140567367 Force two-norm initial, final = 0.185898 6.12173e-08 Force max component initial, final = 0.178744 4.68336e-08 Final line search alpha, max atom move = 1 4.68336e-08 Iterations, force evaluations = 642 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98575 | 0.98575 | 0.98575 | 0.0 | 82.15 Neigh | 0.041008 | 0.041008 | 0.041008 | 0.0 | 3.42 Comm | 0.042642 | 0.042642 | 0.042642 | 0.0 | 3.55 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.02 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.07 Other | | 0.1294 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 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 : 1517948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517948 -22.905809 -22.905809 42.58603 -11.619468 0.66099802 138.71656 -22.905809 0 1518000 -22.906348 -22.906348 3.3728851 3.197867 12.717405 -5.7966166 -22.906348 0 1518100 -22.906363 -22.906363 -0.18172992 0.044438283 -0.26225262 -0.32737543 -22.906363 0 1518200 -22.906364 -22.906364 -0.24790667 -0.248096 0.019348069 -0.51497208 -22.906364 0 1518300 -22.906364 -22.906364 -0.012991475 -0.084632556 0.015460907 0.030197225 -22.906364 0 1518400 -22.906364 -22.906364 0.0092027071 0.0055305213 0.0072727214 0.014804879 -22.906364 0 1518500 -22.906364 -22.906364 0.0096060457 0.0049850972 0.010463826 0.013369214 -22.906364 0 1518552 -22.906364 -22.906364 -0.0016596456 0.0013337659 0.0013211215 -0.0076338243 -22.906364 0 Loop time of 1.13171 on 1 procs for 604 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 = -22.9058087201 -22.9063636893 -22.9063636893 Force two-norm initial, final = 0.149966 8.2811e-06 Force max component initial, final = 0.144123 7.93136e-06 Final line search alpha, max atom move = 1 7.93136e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93901 | 0.93901 | 0.93901 | 0.0 | 82.97 Neigh | 0.028448 | 0.028448 | 0.028448 | 0.0 | 2.51 Comm | 0.040577 | 0.040577 | 0.040577 | 0.0 | 3.59 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.08 Other | | 0.1226 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59524 ave 59524 max 59524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59524 Ave neighs/atom = 513.138 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 : 1518552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518552 -22.900111 -22.900111 33.487007 -8.293096 1.4887019 107.26541 -22.900111 0 1518600 -22.900427 -22.900427 1.4027853 6.9808227 -9.9955896 7.2231228 -22.900427 0 1518700 -22.900444 -22.900444 0.55579275 -0.72678885 0.59473046 1.7994366 -22.900444 0 1518800 -22.900446 -22.900446 0.20928617 -0.60717944 0.014059112 1.2209788 -22.900446 0 1518900 -22.900446 -22.900446 0.46645319 0.34885712 0.35313426 0.69736819 -22.900446 0 1519000 -22.900447 -22.900447 0.0021361366 -0.0067478941 -0.00062029473 0.013776599 -22.900447 0 1519100 -22.900447 -22.900447 0.0021895145 0.0013632543 0.0022779584 0.0029273307 -22.900447 0 1519200 -22.900447 -22.900447 5.8402147e-05 0.00026796309 -0.00023425108 0.00014149442 -22.900447 0 1519300 -22.900447 -22.900447 -8.0895809e-07 -1.0896662e-06 -1.8199045e-06 4.8269646e-07 -22.900447 0 1519400 -22.900447 -22.900447 -2.6440853e-08 -1.0042156e-08 -1.4619529e-08 -5.4660874e-08 -22.900447 0 1519466 -22.900447 -22.900447 -7.6065684e-09 -2.3441892e-08 -5.4821914e-09 6.1043786e-09 -22.900447 0 Loop time of 1.6308 on 1 procs for 914 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 = -22.9001114239 -22.9004467968 -22.9004467968 Force two-norm initial, final = 0.115871 2.59911e-11 Force max component initial, final = 0.111482 2.43703e-11 Final line search alpha, max atom move = 1 2.43703e-11 Iterations, force evaluations = 914 1827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3643 | 1.3643 | 1.3643 | 0.0 | 83.66 Neigh | 0.030895 | 0.030895 | 0.030895 | 0.0 | 1.89 Comm | 0.057118 | 0.057118 | 0.057118 | 0.0 | 3.50 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0011313 | 0.0011313 | 0.0011313 | 0.0 | 0.07 Other | | 0.1771 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59556 ave 59556 max 59556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59556 Ave neighs/atom = 513.414 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 : 1519466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519466 -22.89604 -22.89604 22.969561 -6.8317302 0.1638938 75.57652 -22.89604 0 1519500 -22.896203 -22.896203 -10.072478 -16.591724 3.8510043 -17.476715 -22.896203 0 1519600 -22.896211 -22.896211 -0.30060143 -0.74238842 -0.86016593 0.70075007 -22.896211 0 1519700 -22.896211 -22.896211 -0.017025736 0.36324024 -0.3962153 -0.018102142 -22.896211 0 1519800 -22.896212 -22.896212 0.069208538 0.18617274 -0.038808025 0.060260902 -22.896212 0 1519900 -22.896212 -22.896212 -0.0047168377 -0.0031000935 -0.0063800561 -0.0046703637 -22.896212 0 1520000 -22.896212 -22.896212 -1.2779414e-05 -8.7774339e-05 -4.4019666e-06 5.3838064e-05 -22.896212 0 1520100 -22.896212 -22.896212 -9.867021e-06 4.0998983e-06 -1.2056711e-05 -2.1644251e-05 -22.896212 0 1520200 -22.896212 -22.896212 1.9549871e-06 2.9240798e-06 6.2954665e-07 2.3113349e-06 -22.896212 0 1520300 -22.896212 -22.896212 -5.8245836e-09 -2.1029467e-08 -3.6254025e-11 3.59197e-09 -22.896212 0 1520351 -22.896212 -22.896212 2.0375977e-09 4.2796666e-09 5.3399695e-10 1.2991296e-09 -22.896212 0 Loop time of 1.56226 on 1 procs for 885 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 = -22.8960401675 -22.8962115982 -22.8962115982 Force two-norm initial, final = 0.0817538 5.82089e-12 Force max component initial, final = 0.078568 4.44995e-12 Final line search alpha, max atom move = 1 4.44995e-12 Iterations, force evaluations = 885 1769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.318 | 1.318 | 1.318 | 0.0 | 84.37 Neigh | 0.0154 | 0.0154 | 0.0154 | 0.0 | 0.99 Comm | 0.055202 | 0.055202 | 0.055202 | 0.0 | 3.53 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.02 Modify | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 0.07 Other | | 0.1723 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59556 ave 59556 max 59556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59556 Ave neighs/atom = 513.414 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 : 1520351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520351 -22.893546 -22.893546 13.438516 -4.8377555 -0.53701174 45.690314 -22.893546 0 1520400 -22.893608 -22.893608 0.36048754 0.20706687 0.87728254 -0.0028868036 -22.893608 0 1520500 -22.89361 -22.89361 0.0075123103 -0.027965367 -0.011563929 0.062066227 -22.89361 0 1520600 -22.89361 -22.89361 -0.0096345461 -0.0071837688 0.0054701483 -0.027190018 -22.89361 0 1520700 -22.89361 -22.89361 0.00038243013 0.0022294669 0.00054655216 -0.0016287286 -22.89361 0 1520706 -22.89361 -22.89361 -3.6907489e-06 -8.1413505e-05 9.7393016e-05 -2.7051758e-05 -22.89361 0 Loop time of 0.647362 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.8935455436 -22.8936100545 -22.8936100545 Force two-norm initial, final = 0.0495265 1.17451e-06 Force max component initial, final = 0.0475076 2.46865e-07 Final line search alpha, max atom move = 0.5 1.23432e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54413 | 0.54413 | 0.54413 | 0.0 | 84.05 Neigh | 0.0080051 | 0.0080051 | 0.0080051 | 0.0 | 1.24 Comm | 0.022783 | 0.022783 | 0.022783 | 0.0 | 3.52 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.07 Other | | 0.07189 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 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 : 1520706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520706 -22.892583 -22.892583 5.9189624 -0.39545718 -0.28016936 18.432514 -22.892583 0 1520800 -22.892594 -22.892594 0.016955496 0.058772054 -0.024485074 0.016579509 -22.892594 0 1520900 -22.892594 -22.892594 0.034318254 0.057743825 0.0029413357 0.0422696 -22.892594 0 1521000 -22.892594 -22.892594 0.00065308641 0.00074729024 0.00037958671 0.0008323823 -22.892594 0 1521077 -22.892594 -22.892594 -2.1726358e-05 -2.7445308e-05 -5.6612723e-05 1.8878956e-05 -22.892594 0 Loop time of 0.653346 on 1 procs for 371 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 = -22.8925832524 -22.8925935257 -22.8925935257 Force two-norm initial, final = 0.0198411 6.96485e-08 Force max component initial, final = 0.0191678 5.88738e-08 Final line search alpha, max atom move = 1 5.88738e-08 Iterations, force evaluations = 371 741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54893 | 0.54893 | 0.54893 | 0.0 | 84.02 Neigh | 0.0084388 | 0.0084388 | 0.0084388 | 0.0 | 1.29 Comm | 0.023105 | 0.023105 | 0.023105 | 0.0 | 3.54 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.08 Other | | 0.07224 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 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 : 1521077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521077 -22.893136 -22.893136 -2.9241675 0.80018517 -0.04190444 -9.5307834 -22.893136 0 1521100 -22.893139 -22.893139 0.52634751 1.3021149 0.25951058 0.017417081 -22.893139 0 1521200 -22.893139 -22.893139 0.025430112 0.028086342 0.027015754 0.021188239 -22.893139 0 1521300 -22.893139 -22.893139 0.0039708662 0.0059092056 0.0039179698 0.0020854233 -22.893139 0 1521400 -22.893139 -22.893139 0.00074499727 -0.00091533376 -0.00089668202 0.0040470076 -22.893139 0 1521500 -22.893139 -22.893139 4.2877903e-05 -6.9934238e-05 5.1516591e-05 0.00014705135 -22.893139 0 1521600 -22.893139 -22.893139 7.3565166e-07 3.6609328e-07 1.2543951e-06 5.8646664e-07 -22.893139 0 1521700 -22.893139 -22.893139 4.1663171e-09 4.8466291e-09 -8.5913661e-09 1.6243688e-08 -22.893139 0 1521800 -22.893139 -22.893139 -1.1504824e-10 5.0124046e-11 -6.4330439e-11 -3.3093833e-10 -22.893139 0 1521804 -22.893139 -22.893139 2.9423145e-11 5.9454777e-11 1.0178374e-10 -7.2969087e-11 -22.893139 0 Loop time of 1.29532 on 1 procs for 727 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 = -22.8931362199 -22.8931390482 -22.8931390482 Force two-norm initial, final = 0.0102956 3.14704e-13 Force max component initial, final = 0.00991145 1.05847e-13 Final line search alpha, max atom move = 1 1.05847e-13 Iterations, force evaluations = 727 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0984 | 1.0984 | 1.0984 | 0.0 | 84.80 Neigh | 0.0028479 | 0.0028479 | 0.0028479 | 0.0 | 0.22 Comm | 0.045855 | 0.045855 | 0.045855 | 0.0 | 3.54 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.07 Other | | 0.1471 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59504 ave 59504 max 59504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59504 Ave neighs/atom = 512.966 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521804 -22.895203 -22.895203 -11.019094 2.9699674 -0.23598052 -35.791269 -22.895203 0 1521900 -22.895245 -22.895245 0.46516704 0.51773755 0.3259756 0.55178797 -22.895245 0 1522000 -22.895245 -22.895245 9.6895077e-05 -6.9315165e-06 0.00060487082 -0.00030725407 -22.895245 0 1522100 -22.895245 -22.895245 1.0925286e-05 1.4844199e-05 8.7249758e-06 9.2066838e-06 -22.895245 0 1522160 -22.895245 -22.895245 -1.0523056e-08 3.2299259e-09 -1.9222078e-08 -1.5577015e-08 -22.895245 0 Loop time of 0.641751 on 1 procs for 356 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.8952029135 -22.8952447476 -22.8952447476 Force two-norm initial, final = 0.0387153 3.29987e-09 Force max component initial, final = 0.0372199 7.19554e-10 Final line search alpha, max atom move = 0.5 3.59777e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53643 | 0.53643 | 0.53643 | 0.0 | 83.59 Neigh | 0.011104 | 0.011104 | 0.011104 | 0.0 | 1.73 Comm | 0.022737 | 0.022737 | 0.022737 | 0.0 | 3.54 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.07 Other | | 0.0709 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59536 ave 59536 max 59536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59536 Ave neighs/atom = 513.241 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 : 1522160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522160 -22.898837 -22.898837 -19.586659 5.1241994 -0.65529868 -63.228879 -22.898837 0 1522200 -22.89896 -22.89896 -0.60176824 -0.52649037 -0.77046055 -0.5083538 -22.89896 0 1522300 -22.898965 -22.898965 0.094391777 -0.36489871 0.41104207 0.23703198 -22.898965 0 1522400 -22.898966 -22.898966 0.031617116 0.0040940108 0.16407128 -0.073313939 -22.898966 0 1522500 -22.898966 -22.898966 0.019538063 -0.007356944 -0.039972405 0.10594354 -22.898966 0 1522600 -22.898966 -22.898966 -0.011564723 0.0032404125 -0.0061262188 -0.031808362 -22.898966 0 1522700 -22.898966 -22.898966 0.010510264 0.014160723 0.010662494 0.0067075753 -22.898966 0 1522800 -22.898966 -22.898966 -0.00017007864 -5.7144189e-05 -0.0012037471 0.00075065539 -22.898966 0 1522900 -22.898966 -22.898966 1.5773433e-06 5.5081115e-05 -6.3055304e-05 1.2706219e-05 -22.898966 0 1523000 -22.898966 -22.898966 5.4280612e-07 5.9446068e-07 4.8131531e-07 5.5264235e-07 -22.898966 0 1523100 -22.898966 -22.898966 8.9273645e-09 1.4194027e-08 7.8010049e-10 1.1807966e-08 -22.898966 0 1523168 -22.898966 -22.898966 3.8142447e-09 -4.8334736e-11 1.0782672e-08 7.083971e-10 -22.898966 0 Loop time of 1.79023 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 = -22.8988369798 -22.8989659517 -22.8989659517 Force two-norm initial, final = 0.0682848 1.13858e-11 Force max component initial, final = 0.0657465 1.12103e-11 Final line search alpha, max atom move = 1 1.12103e-11 Iterations, force evaluations = 1008 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5149 | 1.5149 | 1.5149 | 0.0 | 84.62 Neigh | 0.012979 | 0.012979 | 0.012979 | 0.0 | 0.72 Comm | 0.062584 | 0.062584 | 0.062584 | 0.0 | 3.50 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.02 Modify | 0.0012319 | 0.0012319 | 0.0012319 | 0.0 | 0.07 Other | | 0.1982 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 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 : 1523168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523168 -22.904088 -22.904088 -27.219776 7.5351674 -0.85194745 -88.342549 -22.904088 0 1523200 -22.904325 -22.904325 -9.7574342 -12.520555 -0.77790566 -15.973842 -22.904325 0 1523300 -22.904349 -22.904349 -0.05763859 -0.32992166 -0.070152486 0.22715837 -22.904349 0 1523400 -22.904349 -22.904349 0.024648464 0.020426871 0.051993456 0.0015250647 -22.904349 0 1523500 -22.904349 -22.904349 -0.085035212 -0.056594274 -0.2171301 0.01861874 -22.904349 0 1523600 -22.904349 -22.904349 0.0018722648 0.0020070934 0.00094296993 0.0026667312 -22.904349 0 1523700 -22.904349 -22.904349 0.00016461074 0.00017949845 8.3452458e-05 0.00023088131 -22.904349 0 1523800 -22.904349 -22.904349 5.3581776e-08 -7.9945205e-08 1.3336398e-07 1.0732655e-07 -22.904349 0 1523875 -22.904349 -22.904349 -3.8951769e-09 -1.1392395e-08 -3.4796454e-09 3.1865094e-09 -22.904349 0 Loop time of 1.25898 on 1 procs for 707 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 = -22.9040880333 -22.9043490791 -22.9043490791 Force two-norm initial, final = 0.0955174 1.40597e-11 Force max component initial, final = 0.0918448 1.1841e-11 Final line search alpha, max atom move = 1 1.1841e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0543 | 1.0543 | 1.0543 | 0.0 | 83.74 Neigh | 0.021346 | 0.021346 | 0.021346 | 0.0 | 1.70 Comm | 0.044528 | 0.044528 | 0.044528 | 0.0 | 3.54 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.07 Other | | 0.1377 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59512 ave 59512 max 59512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59512 Ave neighs/atom = 513.034 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 : 1523875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523875 -22.911034 -22.911034 -35.431149 8.7726451 -0.42604094 -114.64005 -22.911034 0 1523900 -22.911444 -22.911444 5.1399636 19.399853 13.569504 -17.549466 -22.911444 0 1524000 -22.911478 -22.911478 -2.5602644 -1.314483 -5.0684454 -1.2978649 -22.911478 0 1524100 -22.911479 -22.911479 0.10425714 0.23495081 0.044566664 0.03325396 -22.911479 0 1524200 -22.911479 -22.911479 -0.02122211 -0.058002036 -0.021713646 0.016049352 -22.911479 0 1524300 -22.911479 -22.911479 -4.7309394e-05 -0.0001967672 0.00030637724 -0.00025153821 -22.911479 0 1524400 -22.911479 -22.911479 2.1612976e-05 2.8946156e-05 4.5805209e-05 -9.9124367e-06 -22.911479 0 1524500 -22.911479 -22.911479 -2.7788664e-05 -3.5264281e-05 -8.6773678e-06 -3.9424342e-05 -22.911479 0 1524581 -22.911479 -22.911479 -7.2260116e-09 2.7137471e-08 -8.2982206e-09 -4.0517285e-08 -22.911479 0 Loop time of 1.27261 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 = linesearch alpha is zero Energy initial, next-to-last, final = -22.9110344613 -22.9114787468 -22.9114787468 Force two-norm initial, final = 0.123829 2.33332e-09 Force max component initial, final = 0.119157 5.59743e-10 Final line search alpha, max atom move = 0.5 2.79872e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.059 | 1.059 | 1.059 | 0.0 | 83.21 Neigh | 0.026921 | 0.026921 | 0.026921 | 0.0 | 2.12 Comm | 0.045201 | 0.045201 | 0.045201 | 0.0 | 3.55 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.07 Other | | 0.1404 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59456 ave 59456 max 59456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59456 Ave neighs/atom = 512.552 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 : 1524581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524581 -22.91977 -22.91977 -44.063711 8.8868011 -0.76549805 -140.31244 -22.91977 0 1524600 -22.920347 -22.920347 -19.299123 -39.324043 -28.343899 9.7705738 -22.920347 0 1524700 -22.920448 -22.920448 -0.17145525 -0.30788568 0.032628974 -0.23910905 -22.920448 0 1524800 -22.920449 -22.920449 0.1369685 -0.064639523 0.44440054 0.031144486 -22.920449 0 1524900 -22.920449 -22.920449 0.0087133603 0.018787502 0.0033440594 0.004008519 -22.920449 0 1525000 -22.920449 -22.920449 0.0028511793 0.0050045735 0.00018634731 0.003362617 -22.920449 0 1525100 -22.920449 -22.920449 -2.5611322e-06 3.4631275e-05 -8.4470686e-05 4.2156014e-05 -22.920449 0 1525107 -22.920449 -22.920449 1.0098668e-05 2.2925712e-05 -8.288789e-05 9.0258181e-05 -22.920449 0 Loop time of 0.958972 on 1 procs for 526 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 = -22.9197700447 -22.9204490238 -22.9204490238 Force two-norm initial, final = 0.151446 1.34366e-07 Force max component initial, final = 0.145796 9.37852e-08 Final line search alpha, max atom move = 1 9.37852e-08 Iterations, force evaluations = 526 1051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79039 | 0.79039 | 0.79039 | 0.0 | 82.42 Neigh | 0.029779 | 0.029779 | 0.029779 | 0.0 | 3.11 Comm | 0.034224 | 0.034224 | 0.034224 | 0.0 | 3.57 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.07 Other | | 0.1037 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59456 ave 59456 max 59456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59456 Ave neighs/atom = 512.552 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 : 1525107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525107 -22.930399 -22.930399 -51.856432 9.3064082 0.055734999 -164.93144 -22.930399 0 1525200 -22.931353 -22.931353 -0.6660949 -3.0545683 -1.6886905 2.7449741 -22.931353 0 1525300 -22.931358 -22.931358 -0.63879355 -0.50249719 -1.0434078 -0.37047561 -22.931358 0 1525400 -22.93136 -22.93136 -0.37505433 -0.53692486 -0.089750377 -0.49848775 -22.93136 0 1525500 -22.931361 -22.931361 0.28671062 0.28951071 0.35737131 0.21324983 -22.931361 0 1525600 -22.931361 -22.931361 6.0799741e-06 -0.0026633016 0.004988206 -0.0023066645 -22.931361 0 1525700 -22.931361 -22.931361 -1.1091489e-05 4.8200629e-06 -3.2052885e-05 -6.0416458e-06 -22.931361 0 1525800 -22.931361 -22.931361 9.5768456e-06 1.453849e-05 -1.0335158e-06 1.5225563e-05 -22.931361 0 1525824 -22.931361 -22.931361 8.8246186e-08 3.1873252e-08 1.3560164e-07 9.7263665e-08 -22.931361 0 Loop time of 1.32055 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9303985116 -22.9313607687 -22.9313607687 Force two-norm initial, final = 0.17801 5.19203e-10 Force max component initial, final = 0.171313 1.40792e-10 Final line search alpha, max atom move = 0.5 7.03962e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.081 | 1.081 | 1.081 | 0.0 | 81.86 Neigh | 0.044722 | 0.044722 | 0.044722 | 0.0 | 3.39 Comm | 0.048031 | 0.048031 | 0.048031 | 0.0 | 3.64 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.07 Other | | 0.1456 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59504 ave 59504 max 59504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59504 Ave neighs/atom = 512.966 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 : 1525824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525824 -22.943014 -22.943014 -60.327053 7.7631893 0.13944296 -188.88379 -22.943014 0 1525900 -22.944293 -22.944293 1.9765255 11.311187 -1.1625064 -4.2191042 -22.944293 0 1526000 -22.944304 -22.944304 -0.026123834 -0.029027308 -0.12861421 0.079270017 -22.944304 0 1526100 -22.944304 -22.944304 -0.0016690685 0.0022038651 -0.0096838567 0.002472786 -22.944304 0 1526200 -22.944304 -22.944304 -0.00021110808 -4.0980285e-05 -0.00024430033 -0.00034804362 -22.944304 0 1526300 -22.944304 -22.944304 1.8984373e-05 7.4117295e-05 -1.8631169e-05 1.4669939e-06 -22.944304 0 1526400 -22.944304 -22.944304 1.377259e-05 1.9375075e-05 7.7295751e-06 1.4213121e-05 -22.944304 0 1526500 -22.944304 -22.944304 6.8122264e-09 7.4557418e-09 -4.8121556e-09 1.7793093e-08 -22.944304 0 1526600 -22.944304 -22.944304 2.7128311e-09 2.5687493e-09 9.3714952e-10 4.6325945e-09 -22.944304 0 1526628 -22.944304 -22.944304 -1.4169692e-09 -2.1477991e-09 -2.0822567e-09 -2.0851734e-11 -22.944304 0 Loop time of 1.48309 on 1 procs for 804 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 = -22.9430137122 -22.94430431 -22.94430431 Force two-norm initial, final = 0.203789 3.73221e-12 Force max component initial, final = 0.196105 2.22863e-12 Final line search alpha, max atom move = 1 2.22863e-12 Iterations, force evaluations = 804 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2155 | 1.2155 | 1.2155 | 0.0 | 81.96 Neigh | 0.049231 | 0.049231 | 0.049231 | 0.0 | 3.32 Comm | 0.053905 | 0.053905 | 0.053905 | 0.0 | 3.63 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.02 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.07 Other | | 0.1632 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 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 : 1526628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526628 -22.957654 -22.957654 -69.383468 4.0695767 0.73836765 -212.95835 -22.957654 0 1526700 -22.959282 -22.959282 -1.2119637 -4.6270933 -0.61191223 1.6031143 -22.959282 0 1526800 -22.959311 -22.959311 0.36426887 -0.56230421 0.6550301 1.0000807 -22.959311 0 1526900 -22.959312 -22.959312 -0.019936177 -0.027056669 -0.014007015 -0.018744847 -22.959312 0 1527000 -22.959312 -22.959312 -0.00096953842 -0.041955296 0.03964366 -0.00059697909 -22.959312 0 1527100 -22.959312 -22.959312 3.7220256e-05 0.00023456332 -2.6460461e-05 -9.6442086e-05 -22.959312 0 1527200 -22.959312 -22.959312 5.3260673e-05 5.9186025e-05 2.6840717e-05 7.3755278e-05 -22.959312 0 1527300 -22.959312 -22.959312 8.6620762e-08 -1.2474725e-06 -2.3540467e-06 3.8613815e-06 -22.959312 0 1527341 -22.959312 -22.959312 -5.292571e-08 -7.3792495e-08 -4.375455e-08 -4.1230086e-08 -22.959312 0 Loop time of 1.31036 on 1 procs for 713 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9576535843 -22.9593117672 -22.9593117672 Force two-norm initial, final = 0.22957 1.05492e-09 Force max component initial, final = 0.220988 3.12846e-10 Final line search alpha, max atom move = 0.5 1.56423e-10 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0632 | 1.0632 | 1.0632 | 0.0 | 81.14 Neigh | 0.055486 | 0.055486 | 0.055486 | 0.0 | 4.23 Comm | 0.048088 | 0.048088 | 0.048088 | 0.0 | 3.67 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.07 Other | | 0.1425 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 1527341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527341 -22.97427 -22.97427 -76.246616 -0.81615934 2.0672443 -229.99093 -22.97427 0 1527400 -22.976208 -22.976208 -0.96851803 0.99547122 -0.26908721 -3.6319381 -22.976208 0 1527500 -22.976271 -22.976271 1.7316314 -0.07873045 4.4715377 0.80208707 -22.976271 0 1527600 -22.976273 -22.976273 0.64553991 0.42977158 1.0915893 0.41525881 -22.976273 0 1527700 -22.976274 -22.976274 0.080988683 0.21052809 -0.18540877 0.21784673 -22.976274 0 1527800 -22.976274 -22.976274 -0.0070854385 -0.0028877736 -0.013822383 -0.0045461585 -22.976274 0 1527900 -22.976274 -22.976274 0.00019353961 0.00024520237 0.00010617195 0.0002292445 -22.976274 0 Loop time of 1.03903 on 1 procs for 559 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 = -22.9742695001 -22.9762740785 -22.9762740785 Force two-norm initial, final = 0.248161 3.66448e-07 Force max component initial, final = 0.238527 2.54123e-07 Final line search alpha, max atom move = 1 2.54123e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82977 | 0.82977 | 0.82977 | 0.0 | 79.86 Neigh | 0.059129 | 0.059129 | 0.059129 | 0.0 | 5.69 Comm | 0.038483 | 0.038483 | 0.038483 | 0.0 | 3.70 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.06 Other | | 0.1108 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 1527900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527900 -22.99253 -22.99253 -81.702665 -7.6976754 4.858751 -242.26907 -22.99253 0 1528000 -22.994792 -22.994792 2.2676274 1.0432932 4.8133445 0.94624464 -22.994792 0 1528100 -22.994809 -22.994809 1.131972 1.0325995 1.2364105 1.1269061 -22.994809 0 1528200 -22.99481 -22.99481 0.0085741556 0.010071992 0.059430567 -0.043780092 -22.99481 0 1528300 -22.99481 -22.99481 -0.01260812 -0.0096032687 -0.0050124407 -0.02320865 -22.99481 0 1528400 -22.99481 -22.99481 0.0014161254 0.00039055661 0.0019414758 0.0019163438 -22.99481 0 1528500 -22.99481 -22.99481 -0.00010838995 0.00026563504 -0.00014225037 -0.00044855452 -22.99481 0 1528600 -22.99481 -22.99481 5.4821362e-07 1.5203852e-06 -3.2502272e-06 3.3744829e-06 -22.99481 0 1528606 -22.99481 -22.99481 -9.9928543e-09 4.8749929e-08 -8.9348013e-08 1.0619521e-08 -22.99481 0 Loop time of 1.28587 on 1 procs for 706 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 = -22.9925302717 -22.9948098132 -22.9948098132 Force two-norm initial, final = 0.26174 5.69647e-09 Force max component initial, final = 0.251108 1.21786e-09 Final line search alpha, max atom move = 0.5 6.08928e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0432 | 1.0432 | 1.0432 | 0.0 | 81.13 Neigh | 0.058457 | 0.058457 | 0.058457 | 0.0 | 4.55 Comm | 0.046619 | 0.046619 | 0.046619 | 0.0 | 3.63 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.07 Other | | 0.1365 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 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 : 1528606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528606 -23.011751 -23.011751 -84.503283 -16.690912 8.876041 -245.69498 -23.011751 0 1528700 -23.01412 -23.01412 1.7654705 3.8567887 -5.63771 7.0773327 -23.01412 0 1528800 -23.014126 -23.014126 0.15171605 0.035838898 0.32837074 0.090938524 -23.014126 0 1528900 -23.014126 -23.014126 -0.0012706963 -0.012823145 0.0093715726 -0.00036051672 -23.014126 0 1529000 -23.014126 -23.014126 -4.3222673e-05 -0.00021316599 -0.00019687343 0.0002803714 -23.014126 0 1529100 -23.014126 -23.014126 -0.00034328754 0.00020626909 0.00077710027 -0.002013232 -23.014126 0 1529127 -23.014126 -23.014126 0.00030668779 0.00074094091 2.2548208e-05 0.00015657426 -23.014126 0 Loop time of 0.942418 on 1 procs for 521 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 = -23.0117507629 -23.0141259204 -23.0141259204 Force two-norm initial, final = 0.266073 7.97555e-07 Force max component initial, final = 0.254498 7.66919e-07 Final line search alpha, max atom move = 1 7.66919e-07 Iterations, force evaluations = 521 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76892 | 0.76892 | 0.76892 | 0.0 | 81.59 Neigh | 0.037427 | 0.037427 | 0.037427 | 0.0 | 3.97 Comm | 0.033938 | 0.033938 | 0.033938 | 0.0 | 3.60 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.07 Other | | 0.1013 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 29 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 : 1529127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529127 -23.03064 -23.03064 -80.661467 -28.127888 16.352488 -230.209 -23.03064 0 1529200 -23.032751 -23.032751 -7.9418671 10.869155 -32.928771 -1.7659849 -23.032751 0 1529300 -23.032782 -23.032782 -0.62269769 -0.77720671 -1.0848322 -0.0060542091 -23.032782 0 1529400 -23.032782 -23.032782 -0.146469 0.00026884322 0.17753942 -0.61721525 -23.032782 0 1529500 -23.032782 -23.032782 0.00048725557 -0.007176739 -0.00043262449 0.0090711302 -23.032782 0 1529600 -23.032783 -23.032783 0.0023134335 0.00063415895 0.0033432203 0.0029629214 -23.032783 0 1529700 -23.032783 -23.032783 0.0017053042 0.001045367 0.0021221607 0.0019483849 -23.032783 0 1529800 -23.032783 -23.032783 -0.00016153865 -6.6698935e-05 -2.6111207e-05 -0.0003918058 -23.032783 0 1529833 -23.032783 -23.032783 -9.8971637e-08 -1.5240179e-07 2.6484614e-06 -2.7929746e-06 -23.032783 0 Loop time of 1.31703 on 1 procs for 706 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 = -23.0306403955 -23.0327825098 -23.0327825098 Force two-norm initial, final = 0.251242 9.65409e-08 Force max component initial, final = 0.238308 2.46231e-08 Final line search alpha, max atom move = 0.5 1.23116e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0715 | 1.0715 | 1.0715 | 0.0 | 81.36 Neigh | 0.054401 | 0.054401 | 0.054401 | 0.0 | 4.13 Comm | 0.047361 | 0.047361 | 0.047361 | 0.0 | 3.60 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.07 Other | | 0.1427 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 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 : 1529833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529833 -23.047228 -23.047228 -69.809856 -41.137274 26.731654 -195.02395 -23.047228 0 1529900 -23.048729 -23.048729 -2.2334613 0.070645129 -1.3531042 -5.4179247 -23.048729 0 1530000 -23.04877 -23.04877 -0.17713818 -1.6738915 1.8113505 -0.66887353 -23.04877 0 1530100 -23.04877 -23.04877 0.71529484 1.8624221 0.0090906336 0.27437177 -23.04877 0 1530200 -23.04877 -23.04877 0.15752131 0.26978934 0.014207751 0.18856684 -23.04877 0 1530300 -23.04877 -23.04877 0.0010192263 -0.0029957074 0.0031319606 0.0029214256 -23.04877 0 1530400 -23.04877 -23.04877 -1.0996582e-06 -1.7301406e-06 -2.7418806e-07 -1.2946459e-06 -23.04877 0 1530405 -23.04877 -23.04877 1.0057811e-06 -3.1143747e-06 7.2999765e-07 5.4017202e-06 -23.04877 0 Loop time of 1.06038 on 1 procs for 572 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0472279857 -23.0487704952 -23.0487704952 Force two-norm initial, final = 0.217127 1.2624e-08 Force max component initial, final = 0.201769 5.58922e-09 Final line search alpha, max atom move = 0.5 2.79461e-09 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84929 | 0.84929 | 0.84929 | 0.0 | 80.09 Neigh | 0.05849 | 0.05849 | 0.05849 | 0.0 | 5.52 Comm | 0.038923 | 0.038923 | 0.038923 | 0.0 | 3.67 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.07 Other | | 0.1128 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59866 ave 59866 max 59866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59866 Ave neighs/atom = 516.086 Neighbor list builds = 49 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 : 1530405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530405 -23.059152 -23.059152 -52.184912 -55.163229 37.974582 -139.36609 -23.059152 0 1530500 -23.059909 -23.059909 1.181765 1.3856561 0.59282659 1.5668121 -23.059909 0 1530600 -23.059912 -23.059912 0.030045097 0.30146321 0.29632982 -0.50765774 -23.059912 0 1530700 -23.059912 -23.059912 -0.11808008 -0.32911199 -0.078530135 0.053401877 -23.059912 0 1530800 -23.059912 -23.059912 0.0025064642 0.00017482566 0.00021608873 0.0071284782 -23.059912 0 1530900 -23.059912 -23.059912 3.1503634e-05 -1.1739072e-05 -8.6663712e-05 0.00019291369 -23.059912 0 1531000 -23.059912 -23.059912 1.5605611e-08 4.500861e-08 -1.7882645e-09 3.5964878e-09 -23.059912 0 1531090 -23.059912 -23.059912 -3.1467667e-10 3.2598917e-11 -2.6574202e-10 -7.1088692e-10 -23.059912 0 Loop time of 1.26777 on 1 procs for 685 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 = -23.0591521195 -23.05991228 -23.05991228 Force two-norm initial, final = 0.165873 1.07819e-12 Force max component initial, final = 0.14412 7.35199e-13 Final line search alpha, max atom move = 1 7.35199e-13 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0272 | 1.0272 | 1.0272 | 0.0 | 81.02 Neigh | 0.055636 | 0.055636 | 0.055636 | 0.0 | 4.39 Comm | 0.04629 | 0.04629 | 0.04629 | 0.0 | 3.65 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.07 Other | | 0.1376 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 1531090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531090 -23.064699 -23.064699 -22.993037 -59.576023 51.760767 -61.163853 -23.064699 0 1531100 -23.064819 -23.064819 -5.4664084 -41.060875 -5.077967 29.739617 -23.064819 0 1531200 -23.064857 -23.064857 0.22724081 0.26523841 0.29712226 0.11936176 -23.064857 0 1531300 -23.064857 -23.064857 -0.0042218255 -0.37157518 0.097058023 0.26185168 -23.064857 0 1531400 -23.064857 -23.064857 -0.02757298 -0.020052419 -0.0036673779 -0.058999143 -23.064857 0 1531500 -23.064857 -23.064857 -0.026064212 -0.026265836 -0.022554957 -0.029371842 -23.064857 0 1531600 -23.064857 -23.064857 -0.001120463 -0.0015164213 0.00079813045 -0.002643098 -23.064857 0 1531700 -23.064857 -23.064857 -0.00013177957 0.00046984526 -0.00027470807 -0.00059047591 -23.064857 0 1531710 -23.064857 -23.064857 -0.00015258167 -9.8309198e-05 -0.00012394125 -0.00023549455 -23.064857 0 Loop time of 1.11263 on 1 procs for 620 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 = -23.0646993197 -23.0648573291 -23.0648573291 Force two-norm initial, final = 0.10513 3.25385e-07 Force max component initial, final = 0.0632299 2.43459e-07 Final line search alpha, max atom move = 1 2.43459e-07 Iterations, force evaluations = 620 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93355 | 0.93355 | 0.93355 | 0.0 | 83.90 Neigh | 0.012893 | 0.012893 | 0.012893 | 0.0 | 1.16 Comm | 0.039879 | 0.039879 | 0.039879 | 0.0 | 3.58 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.07 Other | | 0.1254 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 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 : 1531710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531710 -23.063811 -23.063811 4.8502919 -60.134451 60.992655 13.692671 -23.063811 0 1531800 -23.063834 -23.063834 0.40481209 0.76282932 0.12385112 0.32775585 -23.063834 0 1531900 -23.063834 -23.063834 0.18285844 -0.011728817 0.44416984 0.11613429 -23.063834 0 1532000 -23.063834 -23.063834 0.057044792 0.077880912 0.040847075 0.052406389 -23.063834 0 1532100 -23.063834 -23.063834 -0.00020968396 -0.0019640634 0.00071423665 0.00062077486 -23.063834 0 1532200 -23.063834 -23.063834 -0.0042069486 -0.0019982909 -0.0052973434 -0.0053252114 -23.063834 0 1532241 -23.063834 -23.063834 -0.0004037176 -0.00080817352 -0.00025886344 -0.00014411585 -23.063834 0 Loop time of 0.954162 on 1 procs for 531 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 = -23.0638108424 -23.0638340743 -23.0638340743 Force two-norm initial, final = 0.0897697 1.07234e-06 Force max component initial, final = 0.0630445 8.35607e-07 Final line search alpha, max atom move = 1 8.35607e-07 Iterations, force evaluations = 531 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80856 | 0.80856 | 0.80856 | 0.0 | 84.74 Neigh | 0.004643 | 0.004643 | 0.004643 | 0.0 | 0.49 Comm | 0.033523 | 0.033523 | 0.033523 | 0.0 | 3.51 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.07 Other | | 0.1066 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 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 : 1532241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532241 -23.066867 -23.066867 -14.370386 -2.5702669 -1.8476579 -38.693234 -23.066867 0 1532300 -23.066924 -23.066924 0.35172816 -0.59984936 0.99342077 0.66161305 -23.066924 0 1532400 -23.066924 -23.066924 -0.23124332 -0.17411044 -0.0058541834 -0.51376535 -23.066924 0 1532500 -23.066925 -23.066925 0.041524886 -0.34923795 0.34465526 0.12915734 -23.066925 0 1532600 -23.066925 -23.066925 -0.21060748 -0.11572004 -0.32017593 -0.19592647 -23.066925 0 1532700 -23.066925 -23.066925 -0.00080189859 0.0012000877 -0.0001491277 -0.0034566557 -23.066925 0 1532800 -23.066925 -23.066925 -2.7304309e-06 -3.5523416e-06 -7.7228625e-06 3.0839114e-06 -23.066925 0 1532900 -23.066925 -23.066925 4.0338081e-09 4.0496821e-09 5.8623524e-10 7.4655071e-09 -23.066925 0 1532918 -23.066925 -23.066925 7.3408341e-10 -7.8501594e-11 1.4230922e-09 8.5765959e-10 -23.066925 0 Loop time of 1.23064 on 1 procs for 677 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 = -23.0668670046 -23.0669246555 -23.0669246555 Force two-norm initial, final = 0.04208 1.30579e-11 Force max component initial, final = 0.039996 3.25468e-12 Final line search alpha, max atom move = 1 3.25468e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0367 | 1.0367 | 1.0367 | 0.0 | 84.24 Neigh | 0.011131 | 0.011131 | 0.011131 | 0.0 | 0.90 Comm | 0.043686 | 0.043686 | 0.043686 | 0.0 | 3.55 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.07 Other | | 0.1381 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532918 -23.061953 -23.061953 23.643062 -57.996712 66.225813 62.700084 -23.061953 0 1533000 -23.062108 -23.062108 -2.8161285 -2.2010438 0.29605533 -6.5433969 -23.062108 0 1533100 -23.06211 -23.06211 -0.13180428 -0.3777797 0.03968587 -0.057319004 -23.06211 0 1533200 -23.06211 -23.06211 -0.020473066 -0.018505789 -0.029426867 -0.013486543 -23.06211 0 1533300 -23.06211 -23.06211 -0.00058785802 -0.00093240559 -9.9168924e-05 -0.00073199954 -23.06211 0 1533360 -23.06211 -23.06211 -7.1402661e-06 1.8704332e-05 2.0140429e-05 -6.0265559e-05 -23.06211 0 Loop time of 0.794568 on 1 procs for 442 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0619528285 -23.0621103026 -23.0621103026 Force two-norm initial, final = 0.113587 1.85688e-07 Force max component initial, final = 0.06845 6.22869e-08 Final line search alpha, max atom move = 0.5 3.11435e-08 Iterations, force evaluations = 442 883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6661 | 0.6661 | 0.6661 | 0.0 | 83.83 Neigh | 0.011941 | 0.011941 | 0.011941 | 0.0 | 1.50 Comm | 0.028476 | 0.028476 | 0.028476 | 0.0 | 3.58 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.07 Other | | 0.08737 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 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 : 1533360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533360 -23.054492 -23.054492 38.320077 -47.293215 64.037268 98.216177 -23.054492 0 1533400 -23.054805 -23.054805 13.043035 20.646386 3.0585722 15.424147 -23.054805 0 1533500 -23.054835 -23.054835 0.045602705 -0.040040086 0.67078678 -0.49393858 -23.054835 0 1533600 -23.054835 -23.054835 -0.0048069138 0.015222007 -0.034520414 0.0048776658 -23.054835 0 1533700 -23.054835 -23.054835 -0.00053094851 -0.00026002794 -0.0014344762 0.00010165859 -23.054835 0 1533718 -23.054835 -23.054835 1.5320297e-06 -6.8651718e-05 7.6349271e-05 -3.101464e-06 -23.054835 0 Loop time of 0.676903 on 1 procs for 358 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 = -23.0544919961 -23.054835441 -23.054835441 Force two-norm initial, final = 0.134462 2.36039e-07 Force max component initial, final = 0.101528 7.89272e-08 Final line search alpha, max atom move = 0.5 3.94636e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54567 | 0.54567 | 0.54567 | 0.0 | 80.61 Neigh | 0.033447 | 0.033447 | 0.033447 | 0.0 | 4.94 Comm | 0.024494 | 0.024494 | 0.024494 | 0.0 | 3.62 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.07 Other | | 0.0727 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 1533718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533718 -23.04651 -23.04651 41.764287 -40.265516 56.881517 108.67686 -23.04651 0 1533800 -23.046915 -23.046915 0.077480943 0.62705484 -0.46670376 0.072091754 -23.046915 0 1533900 -23.046918 -23.046918 0.044291733 -0.22363894 -0.14760686 0.504121 -23.046918 0 1534000 -23.046918 -23.046918 0.002009609 -0.010898279 0.020592095 -0.0036649895 -23.046918 0 1534091 -23.046918 -23.046918 2.3880567e-07 -6.3885964e-07 8.1142372e-07 5.4385294e-07 -23.046918 0 Loop time of 0.679102 on 1 procs for 373 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0465096695 -23.0469180823 -23.0469180823 Force two-norm initial, final = 0.137917 1.13034e-07 Force max component initial, final = 0.112365 2.62399e-08 Final line search alpha, max atom move = 0.5 1.31199e-08 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55814 | 0.55814 | 0.55814 | 0.0 | 82.19 Neigh | 0.022056 | 0.022056 | 0.022056 | 0.0 | 3.25 Comm | 0.024423 | 0.024423 | 0.024423 | 0.0 | 3.60 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.07 Other | | 0.07394 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59845 ave 59845 max 59845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59845 Ave neighs/atom = 515.905 Neighbor list builds = 18 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 : 1534091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534091 -23.039248 -23.039248 38.087129 -31.891499 46.160598 99.992289 -23.039248 0 1534100 -23.039513 -23.039513 -35.105801 -66.929604 -15.760445 -22.627354 -23.039513 0 1534200 -23.039593 -23.039593 1.7669822 1.5921465 1.3557933 2.3530068 -23.039593 0 1534300 -23.039593 -23.039593 0.052154091 0.11644775 0.076896271 -0.036881751 -23.039593 0 1534400 -23.039593 -23.039593 -0.0041891092 -0.0036507496 -0.0046169395 -0.0042996386 -23.039593 0 1534500 -23.039593 -23.039593 8.7055328e-05 -0.001807099 -0.0047040256 0.0067722906 -23.039593 0 1534565 -23.039593 -23.039593 -0.0010061812 -0.0004715603 -0.0010488278 -0.0014981555 -23.039593 0 Loop time of 0.897165 on 1 procs for 474 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 = -23.0392481102 -23.0395927224 -23.0395927224 Force two-norm initial, final = 0.122845 1.96021e-06 Force max component initial, final = 0.10341 1.5493e-06 Final line search alpha, max atom move = 1 1.5493e-06 Iterations, force evaluations = 474 947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73995 | 0.73995 | 0.73995 | 0.0 | 82.48 Neigh | 0.025757 | 0.025757 | 0.025757 | 0.0 | 2.87 Comm | 0.032056 | 0.032056 | 0.032056 | 0.0 | 3.57 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.07 Other | | 0.09864 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59845 ave 59845 max 59845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59845 Ave neighs/atom = 515.905 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 : 1534565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534565 -23.033348 -23.033348 31.170596 -23.274044 35.039906 81.745928 -23.033348 0 1534600 -23.033566 -23.033566 1.0663014 -3.5823642 -0.43949314 7.2207616 -23.033566 0 1534700 -23.033579 -23.033579 -0.017022516 0.018150675 0.056214066 -0.12543229 -23.033579 0 1534800 -23.033579 -23.033579 -0.056809557 0.027591396 -0.16118171 -0.036838356 -23.033579 0 1534900 -23.033579 -23.033579 0.059529132 0.079351471 0.025480508 0.073755418 -23.033579 0 1535000 -23.033579 -23.033579 -0.016256118 -0.015478206 -0.0051373568 -0.028152792 -23.033579 0 1535100 -23.033579 -23.033579 -0.0029196692 -0.0020952354 -0.0037749524 -0.0028888199 -23.033579 0 1535200 -23.033579 -23.033579 -0.00031640451 -0.00057050984 -0.00025903491 -0.00011966877 -23.033579 0 1535300 -23.033579 -23.033579 2.1896553e-06 1.0755797e-06 4.2573956e-06 1.2359906e-06 -23.033579 0 1535400 -23.033579 -23.033579 2.3649439e-06 2.2277485e-06 2.4218666e-07 4.6248965e-06 -23.033579 0 1535500 -23.033579 -23.033579 1.9827258e-09 8.0563378e-10 -5.4012796e-10 5.6826717e-09 -23.033579 0 1535512 -23.033579 -23.033579 3.611976e-09 3.5058826e-10 7.1332713e-10 9.7720127e-09 -23.033579 0 Loop time of 1.67983 on 1 procs for 947 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 = -23.0333478209 -23.0335792148 -23.0335792148 Force two-norm initial, final = 0.0986399 1.01601e-11 Force max component initial, final = 0.0845582 1.01079e-11 Final line search alpha, max atom move = 1 1.01079e-11 Iterations, force evaluations = 947 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4171 | 1.4171 | 1.4171 | 0.0 | 84.36 Neigh | 0.015736 | 0.015736 | 0.015736 | 0.0 | 0.94 Comm | 0.059005 | 0.059005 | 0.059005 | 0.0 | 3.51 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.02 Modify | 0.0011623 | 0.0011623 | 0.0011623 | 0.0 | 0.07 Other | | 0.1865 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59789 ave 59789 max 59789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59789 Ave neighs/atom = 515.422 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535512 -23.029192 -23.029192 22.369357 -15.533353 23.913341 58.728084 -23.029192 0 1535600 -23.029309 -23.029309 -0.70464368 -0.57619279 -0.848416 -0.68932226 -23.029309 0 1535700 -23.02931 -23.02931 -0.17574451 -0.086635714 -0.58179458 0.14119678 -23.02931 0 1535800 -23.02931 -23.02931 0.047268964 0.094868989 0.046183203 0.0007547001 -23.02931 0 1535900 -23.02931 -23.02931 -0.00014670724 -0.0013957171 -0.00055470276 0.0015102981 -23.02931 0 1536000 -23.02931 -23.02931 -0.00010608122 0.00033627021 0.00024256386 -0.00089707775 -23.02931 0 1536100 -23.02931 -23.02931 1.2771923e-06 8.9253761e-07 8.9231519e-07 2.046724e-06 -23.02931 0 1536200 -23.02931 -23.02931 2.8789337e-10 -5.0836671e-10 -1.8007815e-09 3.1728283e-09 -23.02931 0 1536300 -23.02931 -23.02931 -1.2950295e-09 -9.440656e-10 6.9017711e-10 -3.6312001e-09 -23.02931 0 1536322 -23.02931 -23.02931 -6.2285124e-10 -6.8062034e-10 -2.0592866e-09 8.7135323e-10 -23.02931 0 Loop time of 1.44208 on 1 procs for 810 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 = -23.029191803 -23.0293098432 -23.0293098432 Force two-norm initial, final = 0.0700351 2.55376e-12 Force max component initial, final = 0.0607594 2.13074e-12 Final line search alpha, max atom move = 1 2.13074e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2098 | 1.2098 | 1.2098 | 0.0 | 83.89 Neigh | 0.018481 | 0.018481 | 0.018481 | 0.0 | 1.28 Comm | 0.051382 | 0.051382 | 0.051382 | 0.0 | 3.56 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.07 Other | | 0.1611 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 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 : 1536322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536322 -23.026972 -23.026972 11.77755 -7.9534703 12.038267 31.247853 -23.026972 0 1536400 -23.027006 -23.027006 0.17376173 -0.22225556 0.31068488 0.43285588 -23.027006 0 1536500 -23.027006 -23.027006 0.11100815 0.0046401724 0.38850877 -0.060124503 -23.027006 0 1536600 -23.027006 -23.027006 -0.027443213 -0.025799476 0.021399531 -0.077929693 -23.027006 0 1536700 -23.027006 -23.027006 -0.005233708 0.013576675 0.00067155721 -0.029949356 -23.027006 0 1536800 -23.027006 -23.027006 -0.0035801887 -0.0038424619 -0.0030776526 -0.0038204516 -23.027006 0 1536900 -23.027006 -23.027006 -4.0749821e-05 -7.9485685e-05 -4.8861213e-05 6.0974346e-06 -23.027006 0 1537000 -23.027006 -23.027006 4.0173302e-07 -6.9485878e-07 -2.9062574e-06 4.8063153e-06 -23.027006 0 1537100 -23.027006 -23.027006 1.7101963e-07 2.3366661e-07 2.4272524e-07 3.666705e-08 -23.027006 0 1537200 -23.027006 -23.027006 2.1432738e-08 1.6599834e-08 1.7205702e-08 3.0492678e-08 -23.027006 0 1537219 -23.027006 -23.027006 -5.2852216e-09 -1.411334e-09 -2.914482e-09 -1.1529849e-08 -23.027006 0 Loop time of 1.5757 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 = -23.0269718521 -23.0270063989 -23.0270063989 Force two-norm initial, final = 0.0369861 1.85703e-11 Force max component initial, final = 0.0323329 1.19301e-11 Final line search alpha, max atom move = 1 1.19301e-11 Iterations, force evaluations = 897 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3326 | 1.3326 | 1.3326 | 0.0 | 84.57 Neigh | 0.0089698 | 0.0089698 | 0.0089698 | 0.0 | 0.57 Comm | 0.055779 | 0.055779 | 0.055779 | 0.0 | 3.54 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.02 Modify | 0.0011663 | 0.0011663 | 0.0011663 | 0.0 | 0.07 Other | | 0.1769 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59765 ave 59765 max 59765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59765 Ave neighs/atom = 515.216 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 : 1537219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537219 -23.026748 -23.026748 1.0772693 -1.6569444 1.3128802 3.5758721 -23.026748 0 1537300 -23.026749 -23.026749 -0.014094156 -0.063416924 -0.016364546 0.037499001 -23.026749 0 1537400 -23.026749 -23.026749 -0.00067046483 -0.0022022906 0.00087496417 -0.00068406804 -23.026749 0 1537500 -23.026749 -23.026749 -4.6241039e-05 -4.7905667e-05 -1.7263589e-05 -7.3553861e-05 -23.026749 0 1537600 -23.026749 -23.026749 -3.5006942e-07 -1.1894692e-07 -5.4081611e-07 -3.9044522e-07 -23.026749 0 1537685 -23.026749 -23.026749 -3.0049075e-09 4.2477863e-09 -1.1411028e-08 -1.8514804e-09 -23.026749 0 Loop time of 0.85352 on 1 procs for 466 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 = -23.0267483524 -23.0267488711 -23.0267488711 Force two-norm initial, final = 0.00447552 2.53446e-11 Force max component initial, final = 0.00370031 1.18082e-11 Final line search alpha, max atom move = 1 1.18082e-11 Iterations, force evaluations = 466 931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72652 | 0.72652 | 0.72652 | 0.0 | 85.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02985 | 0.02985 | 0.02985 | 0.0 | 3.50 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.07 Other | | 0.09641 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537685 -23.028522 -23.028522 -8.7149827 5.8906326 -8.8416344 -23.193946 -23.028522 0 1537700 -23.028539 -23.028539 -0.62005729 -0.19034572 -0.68791501 -0.98191115 -23.028539 0 1537800 -23.028541 -23.028541 -1.0028367 -2.1157951 0.17976478 -1.0724798 -23.028541 0 1537900 -23.028542 -23.028542 -0.056388511 -0.0014531533 -0.03673266 -0.13097972 -23.028542 0 1538000 -23.028542 -23.028542 -0.00056154902 0.0056219316 -0.00054665043 -0.0067599283 -23.028542 0 1538100 -23.028542 -23.028542 -3.7663442e-05 1.5780886e-05 -9.269774e-05 -3.6073472e-05 -23.028542 0 1538145 -23.028542 -23.028542 -9.5150622e-05 -0.00010737464 -7.7909594e-05 -0.00010016763 -23.028542 0 Loop time of 0.829334 on 1 procs for 460 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 = -23.0285222883 -23.0285415287 -23.0285415287 Force two-norm initial, final = 0.0273883 1.73321e-07 Force max component initial, final = 0.0240012 1.11104e-07 Final line search alpha, max atom move = 1 1.11104e-07 Iterations, force evaluations = 460 919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69897 | 0.69897 | 0.69897 | 0.0 | 84.28 Neigh | 0.00845 | 0.00845 | 0.00845 | 0.0 | 1.02 Comm | 0.029185 | 0.029185 | 0.029185 | 0.0 | 3.52 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.07 Other | | 0.09201 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 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 : 1538145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538145 -23.032242 -23.032242 -19.003661 12.50356 -19.494782 -50.019761 -23.032242 0 1538200 -23.032328 -23.032328 0.22236195 0.23804477 0.21101725 0.21802384 -23.032328 0 1538300 -23.03233 -23.03233 0.38045351 0.24223496 0.22161145 0.6775141 -23.03233 0 1538400 -23.03233 -23.03233 -0.060465084 -0.1114891 -0.11387279 0.043966641 -23.03233 0 1538500 -23.03233 -23.03233 -0.35733456 -0.26369256 -0.32558936 -0.48272175 -23.03233 0 1538600 -23.03233 -23.03233 -0.00020118865 0.0012583871 0.0046200184 -0.0064819714 -23.03233 0 1538700 -23.03233 -23.03233 -1.60817e-05 -7.330115e-06 -2.4084432e-05 -1.6830553e-05 -23.03233 0 1538727 -23.03233 -23.03233 -2.2842341e-07 3.7910399e-08 2.6928375e-07 -9.9246437e-07 -23.03233 0 Loop time of 1.05959 on 1 procs for 582 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0322418634 -23.0323299327 -23.0323299327 Force two-norm initial, final = 0.0590785 1.37208e-09 Force max component initial, final = 0.0517579 1.02697e-09 Final line search alpha, max atom move = 0.5 5.13485e-10 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89226 | 0.89226 | 0.89226 | 0.0 | 84.21 Neigh | 0.015785 | 0.015785 | 0.015785 | 0.0 | 1.49 Comm | 0.036576 | 0.036576 | 0.036576 | 0.0 | 3.45 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.07 Other | | 0.114 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 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 : 1538727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538727 -23.037765 -23.037765 -26.400456 20.51739 -28.934923 -70.783833 -23.037765 0 1538800 -23.037952 -23.037952 -0.25038243 -0.078445817 0.17101156 -0.84371304 -23.037952 0 1538900 -23.037952 -23.037952 0.0053364873 0.004602088 -0.017421428 0.028828801 -23.037952 0 1539000 -23.037953 -23.037953 0.00085782806 0.0050279808 -0.0040114411 0.0015569445 -23.037953 0 1539100 -23.037953 -23.037953 -0.002635434 -0.0013081046 -0.0070037013 0.00040550377 -23.037953 0 1539200 -23.037953 -23.037953 -0.00044682263 0.0001089477 -0.00069224221 -0.00075717339 -23.037953 0 1539300 -23.037953 -23.037953 -0.00035764363 -0.00026764954 -0.00065275927 -0.00015252207 -23.037953 0 1539400 -23.037953 -23.037953 -0.00032695195 -2.8340322e-05 -0.00042534506 -0.00052717048 -23.037953 0 1539500 -23.037953 -23.037953 -0.00014256794 -0.00018516559 -8.8481135e-05 -0.00015405708 -23.037953 0 1539600 -23.037953 -23.037953 0.00011034732 9.931587e-06 0.00031608237 5.0280111e-06 -23.037953 0 1539700 -23.037953 -23.037953 3.6503786e-06 7.0759338e-05 -3.3567914e-07 -5.9472523e-05 -23.037953 0 1539800 -23.037953 -23.037953 1.243277e-07 7.942079e-06 8.7228189e-06 -1.6291915e-05 -23.037953 0 1539900 -23.037953 -23.037953 -1.7039425e-07 7.4499199e-08 -8.0093289e-07 2.1525095e-07 -23.037953 0 1539996 -23.037953 -23.037953 -3.5665447e-10 -4.954009e-10 -9.7718964e-10 4.0262714e-10 -23.037953 0 Loop time of 2.30037 on 1 procs for 1269 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 = -23.037764727 -23.037952513 -23.037952513 Force two-norm initial, final = 0.0849567 2.45579e-12 Force max component initial, final = 0.073235 1.0109e-12 Final line search alpha, max atom move = 1 1.0109e-12 Iterations, force evaluations = 1269 2535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.949 | 1.949 | 1.949 | 0.0 | 84.73 Neigh | 0.016521 | 0.016521 | 0.016521 | 0.0 | 0.72 Comm | 0.079523 | 0.079523 | 0.079523 | 0.0 | 3.46 Output | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.01 Modify | 0.0016234 | 0.0016234 | 0.0016234 | 0.0 | 0.07 Other | | 0.2534 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 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 : 1539996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539996 -23.044743 -23.044743 -33.296393 27.008745 -38.618532 -88.279391 -23.044743 0 1540000 -23.044883 -23.044883 -27.946033 26.553682 19.364467 -129.75625 -23.044883 0 1540100 -23.045039 -23.045039 -0.72003758 -0.37116502 -2.9140665 1.1251188 -23.045039 0 1540200 -23.045041 -23.045041 0.53571629 0.55069002 1.063162 -0.0067031264 -23.045041 0 1540300 -23.045041 -23.045041 -0.095574935 0.10781212 -0.12440515 -0.27013177 -23.045041 0 1540400 -23.045041 -23.045041 0.040183418 -0.011677537 0.037357511 0.094870281 -23.045041 0 1540500 -23.045041 -23.045041 0.0010613566 0.0050999765 -0.00010480758 -0.0018110993 -23.045041 0 1540600 -23.045041 -23.045041 -0.00014833461 -0.000200567 -0.00011570278 -0.00012873405 -23.045041 0 1540700 -23.045041 -23.045041 3.6672596e-06 1.38676e-05 -1.4243672e-05 1.137785e-05 -23.045041 0 1540800 -23.045041 -23.045041 -3.7645517e-07 -4.0072124e-07 -3.3343456e-07 -3.952097e-07 -23.045041 0 1540900 -23.045041 -23.045041 1.6854906e-08 4.2753952e-08 9.5401163e-10 6.8567558e-09 -23.045041 0 1540951 -23.045041 -23.045041 -7.3612599e-11 1.7542872e-10 -2.9689498e-10 -9.9371542e-11 -23.045041 0 Loop time of 1.72584 on 1 procs for 955 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 = -23.0447433987 -23.0450409458 -23.0450409458 Force two-norm initial, final = 0.107289 6.2159e-13 Force max component initial, final = 0.0913214 3.07081e-13 Final line search alpha, max atom move = 1 3.07081e-13 Iterations, force evaluations = 955 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4461 | 1.4461 | 1.4461 | 0.0 | 83.79 Neigh | 0.02927 | 0.02927 | 0.02927 | 0.0 | 1.70 Comm | 0.060729 | 0.060729 | 0.060729 | 0.0 | 3.52 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0012648 | 0.0012648 | 0.0012648 | 0.0 | 0.07 Other | | 0.1883 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 1540951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540951 -23.052583 -23.052583 -37.452894 34.521852 -47.800434 -99.080099 -23.052583 0 1541000 -23.052944 -23.052944 -1.2575463 -0.12265745 2.9165797 -6.566561 -23.052944 0 1541100 -23.052959 -23.052959 -0.47139531 -0.74573163 -0.13900772 -0.52944659 -23.052959 0 1541200 -23.052959 -23.052959 -0.075003211 0.040838255 -0.1581264 -0.10772149 -23.052959 0 1541300 -23.052959 -23.052959 -0.00079155413 -0.0025482622 0.012873363 -0.012699763 -23.052959 0 1541400 -23.052959 -23.052959 -0.0029069687 -0.0026183215 -0.0031322898 -0.0029702948 -23.052959 0 1541442 -23.052959 -23.052959 -0.0011717617 -0.0011556403 -0.0012831294 -0.0010765155 -23.052959 0 Loop time of 0.885137 on 1 procs for 491 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 = -23.0525833258 -23.0529589634 -23.0529589634 Force two-norm initial, final = 0.123292 2.56455e-06 Force max component initial, final = 0.102473 1.32689e-06 Final line search alpha, max atom move = 1 1.32689e-06 Iterations, force evaluations = 491 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73162 | 0.73162 | 0.73162 | 0.0 | 82.66 Neigh | 0.027886 | 0.027886 | 0.027886 | 0.0 | 3.15 Comm | 0.031184 | 0.031184 | 0.031184 | 0.0 | 3.52 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.07 Other | | 0.09369 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 1541442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541442 -23.060279 -23.060279 -35.491958 43.023698 -55.853463 -93.646109 -23.060279 0 1541500 -23.060616 -23.060616 -2.2885987 -2.5135534 -1.7249754 -2.6272673 -23.060616 0 1541600 -23.060628 -23.060628 0.080413894 0.0052581825 0.12610863 0.10987487 -23.060628 0 1541700 -23.060628 -23.060628 0.02410953 0.03091683 0.010613588 0.030798172 -23.060628 0 1541800 -23.060628 -23.060628 0.010115146 0.001889624 -0.0086843969 0.03714021 -23.060628 0 1541900 -23.060628 -23.060628 0.0058760412 0.006677613 0.0045756995 0.0063748112 -23.060628 0 1542000 -23.060628 -23.060628 -0.0008544411 -0.00075288516 0.00033240868 -0.0021428468 -23.060628 0 1542100 -23.060628 -23.060628 -0.00037425395 -0.0012565613 -1.1786445e-05 0.00014558592 -23.060628 0 1542148 -23.060628 -23.060628 -4.6769871e-08 -1.8102689e-06 1.4840142e-06 1.8594506e-07 -23.060628 0 Loop time of 1.29229 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 = linesearch alpha is zero Energy initial, next-to-last, final = -23.0602786419 -23.060627906 -23.060627906 Force two-norm initial, final = 0.124935 3.26997e-08 Force max component initial, final = 0.0968308 7.85555e-09 Final line search alpha, max atom move = 0.5 3.92778e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0748 | 1.0748 | 1.0748 | 0.0 | 83.17 Neigh | 0.030318 | 0.030318 | 0.030318 | 0.0 | 2.35 Comm | 0.045524 | 0.045524 | 0.045524 | 0.0 | 3.52 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.07 Other | | 0.1405 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 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 : 1542148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542148 -23.066188 -23.066188 -26.75019 51.81589 -61.45112 -70.61534 -23.066188 0 1542200 -23.066388 -23.066388 -0.37564429 -0.34951941 -0.34978929 -0.42762417 -23.066388 0 1542300 -23.066395 -23.066395 -0.047276336 0.23333704 -0.29935877 -0.075807272 -23.066395 0 1542400 -23.066395 -23.066395 0.0022278846 -0.022932173 -0.0026301389 0.032245966 -23.066395 0 1542500 -23.066395 -23.066395 0.014612562 0.013702286 0.01693481 0.01320059 -23.066395 0 1542600 -23.066395 -23.066395 -3.9078475e-06 3.4272216e-05 -6.0098766e-05 1.4103008e-05 -23.066395 0 1542607 -23.066395 -23.066395 4.3227178e-06 9.0202719e-06 -1.1395503e-05 1.5343385e-05 -23.066395 0 Loop time of 0.837309 on 1 procs for 459 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 = -23.0661877037 -23.0663948564 -23.0663948564 Force two-norm initial, final = 0.112977 3.32999e-08 Force max component initial, final = 0.0730014 1.58626e-08 Final line search alpha, max atom move = 1 1.58626e-08 Iterations, force evaluations = 459 917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6916 | 0.6916 | 0.6916 | 0.0 | 82.60 Neigh | 0.024972 | 0.024972 | 0.024972 | 0.0 | 2.98 Comm | 0.029438 | 0.029438 | 0.029438 | 0.0 | 3.52 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.06 Other | | 0.09062 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 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 : 1542607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542607 -23.068169 -23.068169 -8.3922099 60.272905 -62.939096 -22.510438 -23.068169 0 1542700 -23.068206 -23.068206 0.0078663519 0.23043906 -0.059913866 -0.14692614 -23.068206 0 1542800 -23.068206 -23.068206 -0.069726221 -0.053915255 -0.099266894 -0.055996516 -23.068206 0 1542900 -23.068206 -23.068206 -0.00010014295 8.9068864e-06 -3.0706524e-05 -0.0002786292 -23.068206 0 1543000 -23.068206 -23.068206 3.6594576e-05 0.00042381589 -0.00017475245 -0.00013927971 -23.068206 0 1543093 -23.068206 -23.068206 -6.2159398e-06 -5.4899623e-06 -1.4960535e-05 1.8026781e-06 -23.068206 0 Loop time of 0.857455 on 1 procs for 486 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 = -23.068169441 -23.0682060274 -23.0682060274 Force two-norm initial, final = 0.0933236 1.7248e-08 Force max component initial, final = 0.0650558 1.5467e-08 Final line search alpha, max atom move = 1 1.5467e-08 Iterations, force evaluations = 486 971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72469 | 0.72469 | 0.72469 | 0.0 | 84.52 Neigh | 0.008342 | 0.008342 | 0.008342 | 0.0 | 0.97 Comm | 0.030028 | 0.030028 | 0.030028 | 0.0 | 3.50 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.07 Other | | 0.09371 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 1543093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543093 -23.064144 -23.064144 19.210866 65.271162 -59.063692 51.425128 -23.064144 0 1543100 -23.064227 -23.064227 10.667126 6.9661261 6.0055362 19.029716 -23.064227 0 1543200 -23.064256 -23.064256 0.015965146 0.068768852 0.010811799 -0.031685213 -23.064256 0 1543300 -23.064257 -23.064257 -0.026288378 -0.0013490565 -0.054236668 -0.023279409 -23.064257 0 1543400 -23.064257 -23.064257 -0.00013333683 0.00055180547 -0.00057176865 -0.00038004731 -23.064257 0 1543456 -23.064257 -23.064257 5.5306669e-07 3.7281604e-07 8.5500819e-07 4.3137586e-07 -23.064257 0 Loop time of 0.681807 on 1 procs for 363 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0641441586 -23.06425652 -23.06425652 Force two-norm initial, final = 0.106714 1.005e-08 Force max component initial, final = 0.0674631 1.60609e-09 Final line search alpha, max atom move = 0.5 8.03044e-10 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57027 | 0.57027 | 0.57027 | 0.0 | 83.64 Neigh | 0.010828 | 0.010828 | 0.010828 | 0.0 | 1.59 Comm | 0.024092 | 0.024092 | 0.024092 | 0.0 | 3.53 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.07 Other | | 0.07603 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 1543456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543456 -23.053272 -23.053272 51.985666 64.681234 -49.635068 140.91083 -23.053272 0 1543500 -23.053938 -23.053938 2.7146129 8.0917266 -7.629404 7.6815162 -23.053938 0 1543600 -23.053964 -23.053964 -0.029610282 0.2412421 -1.161725 0.83165208 -23.053964 0 1543700 -23.053964 -23.053964 -0.039837917 -0.047266846 -0.027524699 -0.044722205 -23.053964 0 1543800 -23.053964 -23.053964 -0.0091607499 -0.015453782 -0.017820299 0.0057918308 -23.053964 0 1543900 -23.053964 -23.053964 0.0010177614 0.00025850171 0.00079555315 0.0019992293 -23.053964 0 1543939 -23.053964 -23.053964 0.00010122272 7.7936841e-05 0.00010450038 0.00012123094 -23.053964 0 Loop time of 0.881959 on 1 procs for 483 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 = -23.0532716837 -23.0539641523 -23.0539641523 Force two-norm initial, final = 0.174478 2.48083e-07 Force max component initial, final = 0.145658 1.25304e-07 Final line search alpha, max atom move = 1 1.25304e-07 Iterations, force evaluations = 483 965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72945 | 0.72945 | 0.72945 | 0.0 | 82.71 Neigh | 0.027849 | 0.027849 | 0.027849 | 0.0 | 3.16 Comm | 0.030665 | 0.030665 | 0.030665 | 0.0 | 3.48 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.07 Other | | 0.09328 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 21 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543939 -23.036774 -23.036774 81.431319 56.425023 -37.319095 225.18803 -23.036774 0 1544000 -23.038362 -23.038362 4.2181982 7.5623764 9.0797327 -3.9875146 -23.038362 0 1544100 -23.038409 -23.038409 -1.4165905 -1.5715611 -1.9782101 -0.70000036 -23.038409 0 1544200 -23.038414 -23.038414 -0.0043810385 -0.030718524 0.0041778848 0.013397524 -23.038414 0 1544300 -23.038414 -23.038414 -0.010818665 0.01234589 0.05147728 -0.096279166 -23.038414 0 1544400 -23.038414 -23.038414 0.00047328208 -0.00066024992 -0.0029047046 0.0049848008 -23.038414 0 1544500 -23.038414 -23.038414 -0.00036378003 0.00012749477 0.00079162465 -0.0020104595 -23.038414 0 1544600 -23.038414 -23.038414 0.00025833323 -9.9880468e-06 -5.3726261e-05 0.000838714 -23.038414 0 1544700 -23.038414 -23.038414 -1.0096697e-07 2.1496707e-06 -2.058053e-07 -2.2467663e-06 -23.038414 0 1544800 -23.038414 -23.038414 4.0212586e-10 3.4569163e-09 -2.6572395e-09 4.0670072e-10 -23.038414 0 1544887 -23.038414 -23.038414 5.3937994e-11 3.0712424e-09 -3.9316551e-09 1.0222266e-09 -23.038414 0 Loop time of 1.79025 on 1 procs for 948 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 = -23.0367739421 -23.0384139601 -23.0384139601 Force two-norm initial, final = 0.253833 5.41475e-12 Force max component initial, final = 0.232839 4.06759e-12 Final line search alpha, max atom move = 1 4.06759e-12 Iterations, force evaluations = 948 1893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4699 | 1.4699 | 1.4699 | 0.0 | 82.10 Neigh | 0.065099 | 0.065099 | 0.065099 | 0.0 | 3.64 Comm | 0.063071 | 0.063071 | 0.063071 | 0.0 | 3.52 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0011995 | 0.0011995 | 0.0011995 | 0.0 | 0.07 Other | | 0.1908 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 1544887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544887 -23.017264 -23.017264 101.35117 42.63372 -25.224731 286.64452 -23.017264 0 1544900 -23.019273 -23.019273 13.744914 13.982504 19.304813 7.9474264 -23.019273 0 1545000 -23.019727 -23.019727 -3.7890694 -3.8133784 -1.1216869 -6.4321429 -23.019727 0 1545100 -23.019738 -23.019738 -0.26573801 -0.44373749 -0.019676859 -0.33379969 -23.019738 0 1545200 -23.019739 -23.019739 0.0056825612 0.14420558 -0.084127753 -0.04303014 -23.019739 0 1545300 -23.01974 -23.01974 -0.023138219 -0.040825649 -0.022784971 -0.0058040374 -23.01974 0 1545400 -23.01974 -23.01974 -0.016894055 -0.009709033 -0.023039617 -0.017933515 -23.01974 0 1545500 -23.01974 -23.01974 0.0025582711 -0.0070248791 0.019828025 -0.0051283327 -23.01974 0 1545600 -23.01974 -23.01974 -2.2656069e-05 -3.1305718e-05 -2.40443e-06 -3.4258061e-05 -23.01974 0 Loop time of 1.33093 on 1 procs for 713 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0172639214 -23.0197395389 -23.0197395389 Force two-norm initial, final = 0.314396 1.12046e-06 Force max component initial, final = 0.296514 2.63814e-07 Final line search alpha, max atom move = 0.5 1.31907e-07 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0866 | 1.0866 | 1.0866 | 0.0 | 81.64 Neigh | 0.055309 | 0.055309 | 0.055309 | 0.0 | 4.16 Comm | 0.047257 | 0.047257 | 0.047257 | 0.0 | 3.55 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.06 Other | | 0.1407 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 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 : 1545600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545600 -22.997203 -22.997203 109.17373 27.846464 -15.398504 315.07322 -22.997203 0 1545700 -23.000068 -23.000068 0.25696656 -0.29343368 2.4628794 -1.398546 -23.000068 0 1545800 -23.000074 -23.000074 0.53097064 -0.15788405 1.4177338 0.33306221 -23.000074 0 1545900 -23.000075 -23.000075 0.079101821 -0.0078960005 -0.7669507 1.0121522 -23.000075 0 1546000 -23.000076 -23.000076 -0.0067417838 0.018571512 0.0036358077 -0.042432671 -23.000076 0 1546064 -23.000076 -23.000076 -0.00029444245 -0.0021071744 0.001891201 -0.00066735398 -23.000076 0 Loop time of 0.885861 on 1 procs for 464 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 = -22.9972031526 -23.0000762033 -23.0000762033 Force two-norm initial, final = 0.342267 3.12077e-06 Force max component initial, final = 0.326103 2.18256e-06 Final line search alpha, max atom move = 1 2.18256e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.704 | 0.704 | 0.704 | 0.0 | 79.47 Neigh | 0.058259 | 0.058259 | 0.058259 | 0.0 | 6.58 Comm | 0.031996 | 0.031996 | 0.031996 | 0.0 | 3.61 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.07 Other | | 0.09088 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 1546064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546064 -22.978185 -22.978185 105.5968 11.698827 -8.9650725 314.05664 -22.978185 0 1546100 -22.980835 -22.980835 12.083673 -11.017215 43.40532 3.8629141 -22.980835 0 1546200 -22.980995 -22.980995 0.28676113 0.058697392 0.61621789 0.18536811 -22.980995 0 1546300 -22.980996 -22.980996 0.066437626 0.24409273 -0.31319819 0.26841833 -22.980996 0 1546400 -22.980996 -22.980996 0.017106991 0.015249352 0.027796038 0.0082755821 -22.980996 0 1546425 -22.980996 -22.980996 0.00028249213 0.00018431205 0.00040791337 0.00025525096 -22.980996 0 Loop time of 0.693953 on 1 procs for 361 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9781851939 -22.9809962773 -22.9809962773 Force two-norm initial, final = 0.339828 1.601e-06 Force max component initial, final = 0.325256 4.22709e-07 Final line search alpha, max atom move = 0.5 2.11354e-07 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54407 | 0.54407 | 0.54407 | 0.0 | 78.40 Neigh | 0.051839 | 0.051839 | 0.051839 | 0.0 | 7.47 Comm | 0.025533 | 0.025533 | 0.025533 | 0.0 | 3.68 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.07 Other | | 0.07195 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 1546425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546425 -22.96091 -22.96091 98.32173 1.248706 -4.1611341 297.87762 -22.96091 0 1546500 -22.963383 -22.963383 -3.345969 1.8772619 -3.4632208 -8.451948 -22.963383 0 1546600 -22.963399 -22.963399 1.8199963 2.2678974 1.0562657 2.1358257 -22.963399 0 1546700 -22.963399 -22.963399 -0.64262599 -0.80318285 -0.73733184 -0.38736327 -22.963399 0 1546800 -22.9634 -22.9634 -0.24073687 -0.2836335 -0.23679947 -0.20177765 -22.9634 0 1546900 -22.9634 -22.9634 0.00031370133 0.00091125736 0.00081333089 -0.00078348425 -22.9634 0 1547000 -22.9634 -22.9634 -2.7678085e-06 -7.9854452e-05 0.00019748057 -0.00012592954 -22.9634 0 1547026 -22.9634 -22.9634 1.1349257e-05 3.0540158e-07 -4.7728118e-06 3.851518e-05 -22.9634 0 Loop time of 1.14756 on 1 procs for 601 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 = -22.9609098723 -22.9633996982 -22.9633996982 Force two-norm initial, final = 0.321771 8.01513e-08 Force max component initial, final = 0.308697 3.99122e-08 Final line search alpha, max atom move = 1 3.99122e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93695 | 0.93695 | 0.93695 | 0.0 | 81.65 Neigh | 0.042562 | 0.042562 | 0.042562 | 0.0 | 3.71 Comm | 0.041436 | 0.041436 | 0.041436 | 0.0 | 3.61 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.07 Other | | 0.1256 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 31 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 : 1547026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547026 -22.945673 -22.945673 89.351505 -2.8807519 -1.7190579 272.65432 -22.945673 0 1547100 -22.947702 -22.947702 6.8135423 2.458107 12.310841 5.6716788 -22.947702 0 1547200 -22.947735 -22.947735 -2.0663109 -1.3509956 -1.3209828 -3.5269543 -22.947735 0 1547300 -22.947737 -22.947737 0.15579809 0.58638247 -0.043949983 -0.075038216 -22.947737 0 1547400 -22.947738 -22.947738 -0.40383987 -0.34891849 -0.36781124 -0.49478989 -22.947738 0 1547500 -22.947738 -22.947738 -0.0012584639 -0.00065598023 0.00089152821 -0.0040109395 -22.947738 0 1547600 -22.947738 -22.947738 -0.00041410615 -0.0003402328 -0.00052109263 -0.00038099303 -22.947738 0 1547700 -22.947738 -22.947738 -0.00031319035 -0.00044157736 -0.00042675253 -7.1241161e-05 -22.947738 0 1547800 -22.947738 -22.947738 0.00026349966 0.00086283791 -0.00017173699 9.9398047e-05 -22.947738 0 1547900 -22.947738 -22.947738 6.7412196e-05 -9.8937203e-05 0.0002272853 7.388849e-05 -22.947738 0 1548000 -22.947738 -22.947738 2.7866633e-05 9.040044e-05 -3.2727445e-05 2.5926904e-05 -22.947738 0 1548100 -22.947738 -22.947738 1.178521e-05 1.3480838e-05 2.046094e-05 1.4138528e-06 -22.947738 0 1548161 -22.947738 -22.947738 1.0023249e-06 -3.3053369e-07 -6.5990669e-06 9.9365752e-06 -22.947738 0 Loop time of 2.12929 on 1 procs for 1135 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 = -22.9456733784 -22.9477376004 -22.9477376004 Force two-norm initial, final = 0.29422 1.4522e-08 Force max component initial, final = 0.282732 1.03036e-08 Final line search alpha, max atom move = 1 1.03036e-08 Iterations, force evaluations = 1135 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7629 | 1.7629 | 1.7629 | 0.0 | 82.79 Neigh | 0.052921 | 0.052921 | 0.052921 | 0.0 | 2.49 Comm | 0.076644 | 0.076644 | 0.076644 | 0.0 | 3.60 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.01 Modify | 0.0015023 | 0.0015023 | 0.0015023 | 0.0 | 0.07 Other | | 0.235 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59646 ave 59646 max 59646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59646 Ave neighs/atom = 514.19 Neighbor list builds = 40 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 : 1548161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548161 -22.932555 -22.932555 77.890724 -7.4462009 -0.60920448 241.72758 -22.932555 0 1548200 -22.934057 -22.934057 -23.209745 -24.620183 -47.871033 2.8619802 -22.934057 0 1548300 -22.934168 -22.934168 0.066507986 0.0548664 0.1393314 0.0053261582 -22.934168 0 1548400 -22.934169 -22.934169 -0.019026464 -0.025617567 0.33303326 -0.36449508 -22.934169 0 1548500 -22.934169 -22.934169 -0.024962044 -0.10720003 -0.10287157 0.13518547 -22.934169 0 1548600 -22.934169 -22.934169 -0.0023320241 0.035498161 -0.051539866 0.0090456328 -22.934169 0 1548700 -22.934169 -22.934169 -2.7142955e-06 -2.4824106e-05 -2.6830376e-05 4.3511596e-05 -22.934169 0 1548800 -22.934169 -22.934169 -1.1107041e-07 -1.9124435e-06 4.0628163e-07 1.1729506e-06 -22.934169 0 1548870 -22.934169 -22.934169 -1.0347489e-09 -1.7216901e-08 -1.9971513e-08 3.4084167e-08 -22.934169 0 Loop time of 1.33414 on 1 procs for 709 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9325547871 -22.9341688207 -22.9341688207 Force two-norm initial, final = 0.260709 8.38012e-11 Force max component initial, final = 0.250809 3.53643e-11 Final line search alpha, max atom move = 0.5 1.76822e-11 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0886 | 1.0886 | 1.0886 | 0.0 | 81.59 Neigh | 0.050891 | 0.050891 | 0.050891 | 0.0 | 3.81 Comm | 0.048061 | 0.048061 | 0.048061 | 0.0 | 3.60 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 0.08 Other | | 0.1454 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59694 ave 59694 max 59694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59694 Ave neighs/atom = 514.603 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 : 1548870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548870 -22.921473 -22.921473 65.23945 -10.457555 0.17783777 205.99807 -22.921473 0 1548900 -22.922585 -22.922585 -2.2685042 -0.87013155 -1.1231902 -4.8121907 -22.922585 0 1549000 -22.922665 -22.922665 -0.72336234 -0.52468773 -1.8900553 0.24465602 -22.922665 0 1549100 -22.922666 -22.922666 -0.077182382 0.14203979 -0.18280828 -0.19077866 -22.922666 0 1549200 -22.922666 -22.922666 0.10924666 0.14491794 0.10577059 0.077051429 -22.922666 0 1549300 -22.922666 -22.922666 -0.0040299809 -0.0090867565 0.053726421 -0.056729607 -22.922666 0 1549400 -22.922666 -22.922666 0.0043646318 -0.014403812 0.045284976 -0.017787269 -22.922666 0 1549500 -22.922666 -22.922666 0.0047726428 -0.0036994934 0.016366095 0.0016513267 -22.922666 0 1549600 -22.922666 -22.922666 -6.3778844e-05 0.00081300191 0.0021010034 -0.0031053419 -22.922666 0 1549636 -22.922666 -22.922666 3.2716349e-05 2.5153661e-05 4.9188354e-05 2.3807033e-05 -22.922666 0 Loop time of 1.37455 on 1 procs for 766 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9214734608 -22.9226657042 -22.9226657042 Force two-norm initial, final = 0.222343 4.68157e-07 Force max component initial, final = 0.213851 9.98412e-08 Final line search alpha, max atom move = 0.5 4.99206e-08 Iterations, force evaluations = 766 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1298 | 1.1298 | 1.1298 | 0.0 | 82.19 Neigh | 0.049958 | 0.049958 | 0.049958 | 0.0 | 3.63 Comm | 0.04875 | 0.04875 | 0.04875 | 0.0 | 3.55 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.07 Other | | 0.1449 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59524 ave 59524 max 59524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59524 Ave neighs/atom = 513.138 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 : 1549636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549636 -22.912297 -22.912297 53.910852 -10.93901 0.67269133 171.99887 -22.912297 0 1549700 -22.913119 -22.913119 -4.3455073 0.21106077 -13.922937 0.67535426 -22.913119 0 1549800 -22.913135 -22.913135 -0.59535203 -0.28642822 -0.76613133 -0.73349652 -22.913135 0 1549900 -22.913136 -22.913136 -0.26076665 -0.39458207 -0.33134804 -0.056369839 -22.913136 0 1550000 -22.913136 -22.913136 0.013717071 -0.10945836 0.10340923 0.047200334 -22.913136 0 1550100 -22.913136 -22.913136 -0.0017729826 -0.011681159 0.0095417044 -0.0031794927 -22.913136 0 1550200 -22.913136 -22.913136 3.1855576e-07 3.9032266e-06 6.8498477e-06 -9.7974071e-06 -22.913136 0 1550248 -22.913136 -22.913136 -4.2345e-07 -4.2087086e-07 -1.0089447e-06 1.5946559e-07 -22.913136 0 Loop time of 1.13238 on 1 procs for 612 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.912296597 -22.9131362562 -22.9131362562 Force two-norm initial, final = 0.185705 5.56667e-09 Force max component initial, final = 0.178639 1.27638e-09 Final line search alpha, max atom move = 0.5 6.38188e-10 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93062 | 0.93062 | 0.93062 | 0.0 | 82.18 Neigh | 0.039609 | 0.039609 | 0.039609 | 0.0 | 3.50 Comm | 0.040284 | 0.040284 | 0.040284 | 0.0 | 3.56 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.07 Other | | 0.1209 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59532 ave 59532 max 59532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59532 Ave neighs/atom = 513.207 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 : 1550248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550248 -22.904932 -22.904932 42.228117 -11.675259 0.12894791 138.23066 -22.904932 0 1550300 -22.905467 -22.905467 1.0596466 9.0762357 -6.0344166 0.13712061 -22.905467 0 1550400 -22.90548 -22.90548 -1.0034742 -1.7974959 -1.0322518 -0.18067488 -22.90548 0 1550500 -22.905482 -22.905482 -0.49700404 -1.1993279 0.27612023 -0.56780449 -22.905482 0 1550600 -22.905483 -22.905483 -0.14549651 0.082803286 0.20588004 -0.72517285 -22.905483 0 1550700 -22.905483 -22.905483 -0.00082960355 -0.0073830483 0.011245824 -0.006351586 -22.905483 0 1550800 -22.905483 -22.905483 -1.0217344e-05 5.6663308e-06 -2.3503578e-05 -1.2814784e-05 -22.905483 0 1550900 -22.905483 -22.905483 -5.1494814e-08 9.2713174e-08 -2.3407826e-07 -1.3119361e-08 -22.905483 0 1551000 -22.905483 -22.905483 -9.9910686e-10 -2.0143693e-09 -2.1587829e-09 1.1758316e-09 -22.905483 0 1551033 -22.905483 -22.905483 -2.421201e-09 -7.6146814e-09 2.486055e-09 -2.1349765e-09 -22.905483 0 Loop time of 1.44627 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 = -22.9049320007 -22.9054829089 -22.9054829089 Force two-norm initial, final = 0.149444 9.29617e-12 Force max component initial, final = 0.143624 7.91461e-12 Final line search alpha, max atom move = 1 7.91461e-12 Iterations, force evaluations = 785 1569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2105 | 1.2105 | 1.2105 | 0.0 | 83.70 Neigh | 0.023646 | 0.023646 | 0.023646 | 0.0 | 1.63 Comm | 0.050612 | 0.050612 | 0.050612 | 0.0 | 3.50 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.07 Other | | 0.1603 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59532 ave 59532 max 59532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59532 Ave neighs/atom = 513.207 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 : 1551033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551033 -22.899268 -22.899268 32.966686 -8.3671961 0.5096541 106.7576 -22.899268 0 1551100 -22.899597 -22.899597 8.0102071 3.4901198 9.7248737 10.815628 -22.899597 0 1551200 -22.899599 -22.899599 0.01308429 -0.69188767 0.63919873 0.091941813 -22.899599 0 1551300 -22.8996 -22.8996 0.21092248 0.13672447 0.14240419 0.35363879 -22.8996 0 1551400 -22.8996 -22.8996 -0.021054412 -0.26759154 -0.16539522 0.36982352 -22.8996 0 1551500 -22.8996 -22.8996 0.0056776379 -0.02739313 -0.0022825779 0.046708622 -22.8996 0 1551523 -22.8996 -22.8996 0.01038972 0.012459387 0.0092569215 0.0094528503 -22.8996 0 Loop time of 0.910836 on 1 procs for 490 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 = -22.8992675367 -22.8995996839 -22.8995996839 Force two-norm initial, final = 0.115319 2.05416e-05 Force max component initial, final = 0.110959 1.29533e-05 Final line search alpha, max atom move = 1 1.29533e-05 Iterations, force evaluations = 490 979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74907 | 0.74907 | 0.74907 | 0.0 | 82.24 Neigh | 0.03051 | 0.03051 | 0.03051 | 0.0 | 3.35 Comm | 0.032362 | 0.032362 | 0.032362 | 0.0 | 3.55 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.07 Other | | 0.09814 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59548 ave 59548 max 59548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59548 Ave neighs/atom = 513.345 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 : 1551523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551523 -22.895225 -22.895225 22.833577 -6.7451154 0.06787611 75.17797 -22.895225 0 1551600 -22.895393 -22.895393 -1.5955766 -0.50736179 -2.0256656 -2.2537024 -22.895393 0 1551700 -22.895394 -22.895394 0.063529841 0.051386792 0.046101795 0.093100937 -22.895394 0 1551800 -22.895394 -22.895394 0.0093445253 7.7363811e-05 -0.0071464027 0.035102615 -22.895394 0 1551900 -22.895394 -22.895394 -0.0022109749 -0.0039610839 -0.00253895 -0.00013289061 -22.895394 0 1552000 -22.895394 -22.895394 0.0022157599 0.00064424684 0.0026555463 0.0033474867 -22.895394 0 1552100 -22.895394 -22.895394 5.5630656e-05 0.00068393428 -0.00019251685 -0.00032452546 -22.895394 0 1552200 -22.895394 -22.895394 -0.00015233204 -6.0572085e-05 -0.00040351466 7.0906195e-06 -22.895394 0 1552229 -22.895394 -22.895394 -2.8561797e-08 -6.2409604e-07 2.4348856e-07 2.9492209e-07 -22.895394 0 Loop time of 1.28944 on 1 procs for 706 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 = -22.8952246027 -22.8953941093 -22.8953941093 Force two-norm initial, final = 0.0813144 7.11515e-08 Force max component initial, final = 0.0781566 1.6288e-08 Final line search alpha, max atom move = 0.5 8.14399e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0847 | 1.0847 | 1.0847 | 0.0 | 84.12 Neigh | 0.016387 | 0.016387 | 0.016387 | 0.0 | 1.27 Comm | 0.04555 | 0.04555 | 0.04555 | 0.0 | 3.53 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.07 Other | | 0.1417 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59540 ave 59540 max 59540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59540 Ave neighs/atom = 513.276 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 : 1552229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552229 -22.892758 -22.892758 13.662679 -4.814266 0.24664794 45.555654 -22.892758 0 1552300 -22.892821 -22.892821 -0.17729425 1.794326 -1.5073792 -0.81882949 -22.892821 0 1552400 -22.892821 -22.892821 -0.056008898 -0.20665535 0.02363248 0.014996179 -22.892821 0 1552500 -22.892821 -22.892821 0.049334166 -0.022633493 0.15878154 0.011854454 -22.892821 0 1552600 -22.892821 -22.892821 0.00017374772 -0.0018927178 0.0010893456 0.0013246154 -22.892821 0 1552618 -22.892821 -22.892821 -1.4714295e-05 0.00017275658 -0.00030112907 8.4229608e-05 -22.892821 0 Loop time of 0.68893 on 1 procs for 389 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 = -22.8927576093 -22.8928214325 -22.8928214325 Force two-norm initial, final = 0.0493627 6.31452e-07 Force max component initial, final = 0.0473694 3.13149e-07 Final line search alpha, max atom move = 0.5 1.56575e-07 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58213 | 0.58213 | 0.58213 | 0.0 | 84.50 Neigh | 0.0055692 | 0.0055692 | 0.0055692 | 0.0 | 0.81 Comm | 0.024461 | 0.024461 | 0.024461 | 0.0 | 3.55 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.07 Other | | 0.07621 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59532 ave 59532 max 59532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59532 Ave neighs/atom = 513.207 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 : 1552618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552618 -22.89181 -22.89181 5.8199393 -0.13271329 -0.50328593 18.095817 -22.89181 0 1552700 -22.89182 -22.89182 -0.060196736 -0.076426954 -0.11587143 0.01170817 -22.89182 0 1552800 -22.89182 -22.89182 -0.089668564 -0.096528744 0.049046468 -0.22152342 -22.89182 0 1552900 -22.89182 -22.89182 -0.016547101 -0.020952528 -0.025529464 -0.0031593107 -22.89182 0 1553000 -22.89182 -22.89182 0.0027555584 0.00013069458 0.0036746004 0.0044613801 -22.89182 0 1553100 -22.89182 -22.89182 0.00052543238 -9.5359775e-05 0.00075811541 0.0009135415 -22.89182 0 1553200 -22.89182 -22.89182 0.00026022516 -2.6316567e-05 0.00038096385 0.0004260282 -22.89182 0 1553300 -22.89182 -22.89182 2.3335119e-05 8.0556627e-06 2.6589663e-05 3.5360033e-05 -22.89182 0 1553324 -22.89182 -22.89182 4.9015105e-09 -6.2383921e-08 1.7224682e-07 -9.5158363e-08 -22.89182 0 Loop time of 1.24392 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 = linesearch alpha is zero Energy initial, next-to-last, final = -22.8918098642 -22.8918197531 -22.8918197531 Force two-norm initial, final = 0.0194786 5.32882e-09 Force max component initial, final = 0.0188184 1.09004e-09 Final line search alpha, max atom move = 0.5 5.45019e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0514 | 1.0514 | 1.0514 | 0.0 | 84.52 Neigh | 0.0082481 | 0.0082481 | 0.0082481 | 0.0 | 0.66 Comm | 0.044065 | 0.044065 | 0.044065 | 0.0 | 3.54 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.07 Other | | 0.1392 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59544 ave 59544 max 59544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59544 Ave neighs/atom = 513.31 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 : 1553324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553324 -22.892378 -22.892378 -3.3729251 0.49672326 -0.52256149 -10.092937 -22.892378 0 1553400 -22.892381 -22.892381 -0.01330093 -0.0094032958 0.051480748 -0.081980242 -22.892381 0 1553500 -22.892381 -22.892381 -0.00010416584 0.0014335886 -0.0003749514 -0.0013711347 -22.892381 0 1553600 -22.892381 -22.892381 -3.6090655e-07 -6.3029566e-06 2.4184965e-06 2.8017405e-06 -22.892381 0 1553700 -22.892381 -22.892381 -5.4222884e-08 -5.6848462e-09 -1.8632395e-07 2.9340143e-08 -22.892381 0 1553703 -22.892381 -22.892381 -3.2225518e-09 -5.1462747e-09 2.1401198e-09 -6.6615004e-09 -22.892381 0 Loop time of 0.66584 on 1 procs for 379 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.8923777454 -22.8923808471 -22.8923808471 Force two-norm initial, final = 0.0108796 2.74691e-11 Force max component initial, final = 0.0104964 6.92781e-12 Final line search alpha, max atom move = 0.5 3.4639e-12 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56337 | 0.56337 | 0.56337 | 0.0 | 84.61 Neigh | 0.0027931 | 0.0027931 | 0.0027931 | 0.0 | 0.42 Comm | 0.023681 | 0.023681 | 0.023681 | 0.0 | 3.56 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.07 Other | | 0.07541 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59512 ave 59512 max 59512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59512 Ave neighs/atom = 513.034 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553703 -22.894454 -22.894454 -11.090641 3.4009793 -0.43467778 -36.238223 -22.894454 0 1553800 -22.894496 -22.894496 -0.44048539 -0.2931757 0.094946785 -1.1232273 -22.894496 0 1553900 -22.894496 -22.894496 0.3522591 0.015802462 0.19333486 0.84763997 -22.894496 0 1554000 -22.894496 -22.894496 0.2689064 0.0046306254 0.15968798 0.64240061 -22.894496 0 1554100 -22.894497 -22.894497 -0.012483529 -0.0061188964 -0.022180678 -0.0091510134 -22.894497 0 1554200 -22.894497 -22.894497 0.00031656269 -0.0010690277 -0.00011136878 0.0021300846 -22.894497 0 1554300 -22.894497 -22.894497 2.9742829e-06 -6.3346473e-06 1.1420849e-05 3.8366465e-06 -22.894497 0 1554360 -22.894497 -22.894497 1.0013209e-06 2.0358596e-06 -2.0251788e-06 2.993282e-06 -22.894497 0 Loop time of 1.14829 on 1 procs for 657 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 = -22.8944541219 -22.8944967364 -22.8944967364 Force two-norm initial, final = 0.0392209 4.38911e-09 Force max component initial, final = 0.037686 3.11286e-09 Final line search alpha, max atom move = 1 3.11286e-09 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96806 | 0.96806 | 0.96806 | 0.0 | 84.30 Neigh | 0.013339 | 0.013339 | 0.013339 | 0.0 | 1.16 Comm | 0.040285 | 0.040285 | 0.040285 | 0.0 | 3.51 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.07 Other | | 0.1256 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59512 ave 59512 max 59512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59512 Ave neighs/atom = 513.034 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 : 1554360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554360 -22.898098 -22.898098 -19.653198 5.014646 -1.1835133 -62.790727 -22.898098 0 1554400 -22.898221 -22.898221 3.7165009 4.9436431 3.8807417 2.3251179 -22.898221 0 1554500 -22.898228 -22.898228 -0.032962205 -0.046784401 -0.081625002 0.029522788 -22.898228 0 1554600 -22.898228 -22.898228 0.1777046 0.063870147 0.24622285 0.22302082 -22.898228 0 1554700 -22.898228 -22.898228 0.010047032 0.00051945168 0.01344526 0.016176384 -22.898228 0 1554715 -22.898228 -22.898228 1.0202849e-05 2.6428851e-05 -1.8619265e-05 2.2798961e-05 -22.898228 0 Loop time of 0.658351 on 1 procs for 355 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.8980984451 -22.8982276597 -22.8982276597 Force two-norm initial, final = 0.0678632 2.10574e-06 Force max component initial, final = 0.0652931 4.54732e-07 Final line search alpha, max atom move = 0.5 2.27366e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54509 | 0.54509 | 0.54509 | 0.0 | 82.80 Neigh | 0.016409 | 0.016409 | 0.016409 | 0.0 | 2.49 Comm | 0.023365 | 0.023365 | 0.023365 | 0.0 | 3.55 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.07 Other | | 0.0729 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59524 ave 59524 max 59524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59524 Ave neighs/atom = 513.138 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 : 1554715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554715 -22.903361 -22.903361 -27.642324 6.8680706 -0.43787807 -89.357166 -22.903361 0 1554800 -22.903622 -22.903622 -0.50960375 -0.61351299 -0.51700127 -0.39829699 -22.903622 0 1554900 -22.903625 -22.903625 -0.023827559 0.011768009 0.061741579 -0.14499226 -22.903625 0 1555000 -22.903625 -22.903625 3.3801255e-05 0.0032174466 -0.0013582181 -0.0017578247 -22.903625 0 1555070 -22.903625 -22.903625 -1.3430485e-07 -3.027392e-07 6.1793003e-07 -7.1810538e-07 -22.903625 0 Loop time of 0.654362 on 1 procs for 355 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9033609041 -22.9036246243 -22.9036246243 Force two-norm initial, final = 0.0964946 8.46714e-08 Force max component initial, final = 0.0929027 2.43309e-08 Final line search alpha, max atom move = 0.5 1.21654e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5314 | 0.5314 | 0.5314 | 0.0 | 81.21 Neigh | 0.029035 | 0.029035 | 0.029035 | 0.0 | 4.44 Comm | 0.023466 | 0.023466 | 0.023466 | 0.0 | 3.59 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.07 Other | | 0.06994 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 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 : 1555070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555070 -22.91031 -22.91031 -35.833547 8.2328265 -0.61508501 -115.11838 -22.91031 0 1555100 -22.91073 -22.91073 -4.6931678 -4.6565355 -4.0108558 -5.4121123 -22.91073 0 1555200 -22.910757 -22.910757 0.29254478 0.66660331 -0.013217309 0.22424836 -22.910757 0 1555300 -22.910757 -22.910757 0.094933611 0.03375821 0.092912844 0.15812978 -22.910757 0 1555400 -22.910757 -22.910757 0.0043821705 0.0069754851 0.0043227858 0.0018482405 -22.910757 0 1555500 -22.910757 -22.910757 -4.4406018e-05 -8.5075681e-06 -1.6300854e-05 -0.00010840963 -22.910757 0 1555599 -22.910757 -22.910757 2.5040446e-08 -1.3444683e-08 -7.3573532e-09 9.5923374e-08 -22.910757 0 Loop time of 0.9482 on 1 procs for 529 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9103097051 -22.9107567494 -22.9107567494 Force two-norm initial, final = 0.124288 2.51161e-10 Force max component initial, final = 0.119658 9.97052e-11 Final line search alpha, max atom move = 0.5 4.98526e-11 Iterations, force evaluations = 529 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78383 | 0.78383 | 0.78383 | 0.0 | 82.67 Neigh | 0.026621 | 0.026621 | 0.026621 | 0.0 | 2.81 Comm | 0.03398 | 0.03398 | 0.03398 | 0.0 | 3.58 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.07 Other | | 0.1029 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59496 ave 59496 max 59496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59496 Ave neighs/atom = 512.897 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 : 1555599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555599 -22.919049 -22.919049 -43.580882 9.4616875 0.087551603 -140.29188 -22.919049 0 1555600 -22.919082 -22.919082 21.343499 31.985498 28.240282 3.8047167 -22.919082 0 1555700 -22.919726 -22.919726 3.4489814 1.4604956 6.9348072 1.9516412 -22.919726 0 1555800 -22.919729 -22.919729 -0.23526949 -0.035577586 -0.084918179 -0.5853127 -22.919729 0 1555900 -22.919729 -22.919729 0.00029497348 0.00049077545 -0.00072926885 0.0011234138 -22.919729 0 1555954 -22.919729 -22.919729 -3.6681127e-07 7.5389614e-06 -6.8213466e-06 -1.8180486e-06 -22.919729 0 Loop time of 0.669029 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9190492634 -22.9197292587 -22.9197292587 Force two-norm initial, final = 0.15147 1.72563e-07 Force max component initial, final = 0.145779 4.52842e-08 Final line search alpha, max atom move = 0.5 2.26421e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53511 | 0.53511 | 0.53511 | 0.0 | 79.98 Neigh | 0.037984 | 0.037984 | 0.037984 | 0.0 | 5.68 Comm | 0.024487 | 0.024487 | 0.024487 | 0.0 | 3.66 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.07 Other | | 0.07088 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59480 ave 59480 max 59480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59480 Ave neighs/atom = 512.759 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 : 1555954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555954 -22.929687 -22.929687 -52.116496 9.0370147 -0.098022877 -165.28848 -22.929687 0 1556000 -22.930619 -22.930619 -6.1409999 -0.095161162 -12.7933 -5.5345384 -22.930619 0 1556100 -22.930652 -22.930652 0.053705625 0.58516679 -0.67587614 0.25182623 -22.930652 0 1556200 -22.930652 -22.930652 -0.000424922 0.0031380917 0.0007157715 -0.0051286292 -22.930652 0 1556300 -22.930652 -22.930652 -0.0025978923 -0.0037387465 -0.0023705718 -0.0016843585 -22.930652 0 1556309 -22.930652 -22.930652 -3.7514429e-07 0.0001093968 -5.1410249e-06 -0.00010538121 -22.930652 0 Loop time of 0.672577 on 1 procs for 355 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 = -22.9296868524 -22.9306520546 -22.9306520546 Force two-norm initial, final = 0.178375 5.70194e-07 Force max component initial, final = 0.171689 1.13577e-07 Final line search alpha, max atom move = 0.5 5.67883e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53859 | 0.53859 | 0.53859 | 0.0 | 80.08 Neigh | 0.036092 | 0.036092 | 0.036092 | 0.0 | 5.37 Comm | 0.02461 | 0.02461 | 0.02461 | 0.0 | 3.66 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.07 Other | | 0.07271 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59568 ave 59568 max 59568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59568 Ave neighs/atom = 513.517 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 : 1556309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556309 -22.942315 -22.942315 -60.797455 7.0970779 0.067736234 -189.55718 -22.942315 0 1556400 -22.943608 -22.943608 -1.3816683 -2.288851 -1.974727 0.11857306 -22.943608 0 1556500 -22.943612 -22.943612 -0.39569597 -1.1479181 -0.10913811 0.069968264 -22.943612 0 1556600 -22.943613 -22.943613 -0.11902257 0.41514443 -0.7825508 0.010338648 -22.943613 0 1556700 -22.943614 -22.943614 0.043076047 0.052801514 0.043818573 0.032608053 -22.943614 0 1556800 -22.943614 -22.943614 -0.00038118639 -0.00076823169 -0.00021610654 -0.00015922095 -22.943614 0 1556873 -22.943614 -22.943614 -1.0384431e-05 -7.2395546e-06 -1.2668568e-06 -2.2646882e-05 -22.943614 0 Loop time of 1.04461 on 1 procs for 564 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 = -22.9423154925 -22.9436136735 -22.9436136735 Force two-norm initial, final = 0.204469 3.35221e-08 Force max component initial, final = 0.19681 2.35136e-08 Final line search alpha, max atom move = 1 2.35136e-08 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85258 | 0.85258 | 0.85258 | 0.0 | 81.62 Neigh | 0.037818 | 0.037818 | 0.037818 | 0.0 | 3.62 Comm | 0.038128 | 0.038128 | 0.038128 | 0.0 | 3.65 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.07 Other | | 0.1152 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 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 : 1556873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556873 -22.956989 -22.956989 -69.580056 3.8875356 1.0143362 -213.64204 -22.956989 0 1556900 -22.958476 -22.958476 9.5908568 8.4145946 -2.0527803 22.410756 -22.958476 0 1557000 -22.958655 -22.958655 1.2846161 1.221048 1.2230348 1.4097655 -22.958655 0 1557100 -22.958657 -22.958657 -0.19217243 0.2441639 -0.28050752 -0.54017367 -22.958657 0 1557200 -22.958657 -22.958657 0.020533913 -0.03182419 0.0029445364 0.090481393 -22.958657 0 1557300 -22.958657 -22.958657 0.00083111818 0.0027967098 0.0010108593 -0.0013142145 -22.958657 0 1557400 -22.958657 -22.958657 6.096027e-05 0.00011751396 -0.00038329911 0.00044866596 -22.958657 0 1557500 -22.958657 -22.958657 -1.7630144e-05 -3.5354617e-06 -9.3285354e-06 -4.0026434e-05 -22.958657 0 1557600 -22.958657 -22.958657 2.8105276e-08 2.971924e-08 3.3264365e-08 2.1332224e-08 -22.958657 0 1557700 -22.958657 -22.958657 -2.294307e-10 -7.8278566e-10 -4.4740065e-10 5.4189422e-10 -22.958657 0 1557711 -22.958657 -22.958657 -5.5026219e-11 -7.4981126e-11 -3.3056525e-11 -5.7041006e-11 -22.958657 0 Loop time of 1.53917 on 1 procs for 838 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 = -22.9569885817 -22.958657425 -22.958657425 Force two-norm initial, final = 0.2303 3.25111e-13 Force max component initial, final = 0.221703 7.84563e-14 Final line search alpha, max atom move = 1 7.84563e-14 Iterations, force evaluations = 838 1675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2586 | 1.2586 | 1.2586 | 0.0 | 81.77 Neigh | 0.052024 | 0.052024 | 0.052024 | 0.0 | 3.38 Comm | 0.056321 | 0.056321 | 0.056321 | 0.0 | 3.66 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.02 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.07 Other | | 0.171 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 1557711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557711 -22.973666 -22.973666 -76.579436 -1.0436064 2.3809348 -231.07564 -22.973666 0 1557800 -22.975679 -22.975679 -1.0159257 -3.5873847 4.8912169 -4.3516094 -22.975679 0 1557900 -22.975689 -22.975689 0.095500968 0.11253716 -0.66021392 0.83417966 -22.975689 0 1558000 -22.975689 -22.975689 -0.0018301525 -0.058644189 0.018093921 0.03505981 -22.975689 0 1558100 -22.975689 -22.975689 -0.02713789 -0.042430609 -0.043310779 0.0043277192 -22.975689 0 1558200 -22.975689 -22.975689 0.00011373285 0.00028409071 -0.00015808302 0.00021519087 -22.975689 0 1558300 -22.975689 -22.975689 2.4186994e-06 5.856926e-06 1.1779856e-06 2.2118654e-07 -22.975689 0 1558400 -22.975689 -22.975689 -2.9357349e-08 -4.2689515e-08 -9.6298017e-09 -3.5752729e-08 -22.975689 0 1558437 -22.975689 -22.975689 2.3446057e-09 6.6165755e-09 1.4374497e-08 -1.3957256e-08 -22.975689 0 Loop time of 1.27585 on 1 procs for 726 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 = -22.9736655435 -22.9756893618 -22.9756893618 Force two-norm initial, final = 0.24933 2.21096e-11 Force max component initial, final = 0.239658 1.49002e-11 Final line search alpha, max atom move = 1 1.49002e-11 Iterations, force evaluations = 726 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0466 | 1.0466 | 1.0466 | 0.0 | 82.03 Neigh | 0.043367 | 0.043367 | 0.043367 | 0.0 | 3.40 Comm | 0.046311 | 0.046311 | 0.046311 | 0.0 | 3.63 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.07 Other | | 0.1385 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 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 : 1558437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558437 -22.992053 -22.992053 -82.471368 -8.0431037 4.7027738 -244.07378 -22.992053 0 1558500 -22.994269 -22.994269 3.8581323 15.185414 3.1755793 -6.7865958 -22.994269 0 1558600 -22.994367 -22.994367 0.5268722 0.4426816 -0.39349946 1.5314345 -22.994367 0 1558700 -22.994367 -22.994367 -0.046785599 -0.1445902 0.13959024 -0.13535684 -22.994367 0 1558800 -22.994368 -22.994368 -0.091523953 0.0038045958 -0.18343714 -0.094939315 -22.994368 0 1558900 -22.994368 -22.994368 -0.00016090482 -0.00069816815 -0.00080938435 0.001024838 -22.994368 0 1559000 -22.994368 -22.994368 -1.0421007e-05 -7.0166347e-06 -3.7158413e-06 -2.0530545e-05 -22.994368 0 1559100 -22.994368 -22.994368 -3.1978445e-08 -1.808989e-08 -5.5737777e-08 -2.2107667e-08 -22.994368 0 1559159 -22.994368 -22.994368 1.1038936e-10 -5.7865084e-10 -9.6422632e-10 1.8740452e-09 -22.994368 0 Loop time of 1.35423 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 = -22.9920531394 -22.9943675388 -22.9943675388 Force two-norm initial, final = 0.263689 3.4866e-12 Force max component initial, final = 0.252983 1.94257e-12 Final line search alpha, max atom move = 1 1.94257e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1061 | 1.1061 | 1.1061 | 0.0 | 81.68 Neigh | 0.048725 | 0.048725 | 0.048725 | 0.0 | 3.60 Comm | 0.049009 | 0.049009 | 0.049009 | 0.0 | 3.62 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.07 Other | | 0.1492 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 39 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559159 -23.011487 -23.011487 -84.550063 -16.995205 10.161591 -246.81657 -23.011487 0 1559200 -23.013776 -23.013776 6.503854 8.5223247 -0.52024291 11.50948 -23.013776 0 1559300 -23.013914 -23.013914 -0.075315595 -1.6011232 -0.41544927 1.7906257 -23.013914 0 1559400 -23.013918 -23.013918 -0.22189134 -0.43477494 0.13364192 -0.364541 -23.013918 0 1559500 -23.013918 -23.013918 0.018925331 0.023536391 0.0061431956 0.027096405 -23.013918 0 1559600 -23.013918 -23.013918 0.00032347157 0.0002324598 0.00043358106 0.00030437384 -23.013918 0 1559700 -23.013918 -23.013918 0.00010164278 5.0211553e-05 0.0001280492 0.00012666758 -23.013918 0 1559800 -23.013918 -23.013918 8.192694e-06 1.2517339e-05 1.0010666e-06 1.1059676e-05 -23.013918 0 1559865 -23.013918 -23.013918 3.8629599e-09 4.9285565e-09 -8.000144e-10 7.4603376e-09 -23.013918 0 Loop time of 1.27476 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0114874843 -23.0139183824 -23.0139183824 Force two-norm initial, final = 0.267483 3.87473e-10 Force max component initial, final = 0.255663 1.00396e-10 Final line search alpha, max atom move = 0.5 5.01979e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0362 | 1.0362 | 1.0362 | 0.0 | 81.29 Neigh | 0.054934 | 0.054934 | 0.054934 | 0.0 | 4.31 Comm | 0.046142 | 0.046142 | 0.046142 | 0.0 | 3.62 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.06 Other | | 0.1364 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 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 : 1559865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559865 -23.030748 -23.030748 -82.038301 -28.781067 17.278117 -234.61195 -23.030748 0 1559900 -23.032841 -23.032841 -10.814964 -8.6582899 -13.869165 -9.9174377 -23.032841 0 1560000 -23.03298 -23.03298 0.37144431 -1.0031458 -0.1891417 2.3066204 -23.03298 0 1560100 -23.032981 -23.032981 0.060568134 0.87228565 -0.57917751 -0.11140374 -23.032981 0 1560200 -23.032981 -23.032981 -0.056944119 0.39109617 0.056080398 -0.61800892 -23.032981 0 1560300 -23.032981 -23.032981 0.010966194 0.0078809145 0.016168291 0.0088493775 -23.032981 0 1560313 -23.032981 -23.032981 -0.001611653 -0.0027498184 -0.0011826214 -0.00090251917 -23.032981 0 Loop time of 0.815412 on 1 procs for 448 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 = -23.0307478394 -23.0329811208 -23.0329811208 Force two-norm initial, final = 0.256101 4.97505e-06 Force max component initial, final = 0.242867 2.84467e-06 Final line search alpha, max atom move = 1 2.84467e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64702 | 0.64702 | 0.64702 | 0.0 | 79.35 Neigh | 0.052352 | 0.052352 | 0.052352 | 0.0 | 6.42 Comm | 0.02981 | 0.02981 | 0.02981 | 0.0 | 3.66 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.07 Other | | 0.08552 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 41 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 : 1560313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560313 -23.047896 -23.047896 -73.694294 -42.521753 25.996683 -204.55781 -23.047896 0 1560400 -23.049549 -23.049549 0.41376579 -2.5909726 8.8322543 -4.9999843 -23.049549 0 1560500 -23.049567 -23.049567 0.37602842 0.19530879 -0.70598793 1.6387644 -23.049567 0 1560600 -23.049567 -23.049567 -0.13374894 -0.14893406 -0.14497434 -0.10733841 -23.049567 0 1560700 -23.049567 -23.049567 0.0048277046 -0.038315606 0.014666119 0.0381326 -23.049567 0 1560800 -23.049567 -23.049567 0.0010412903 0.0019956559 0.00031683068 0.00081138443 -23.049567 0 1560900 -23.049567 -23.049567 6.7340609e-06 2.9332394e-05 8.0239154e-05 -8.9369365e-05 -23.049567 0 1561000 -23.049567 -23.049567 1.5498038e-06 3.5317309e-07 2.3514183e-07 4.0610964e-06 -23.049567 0 1561021 -23.049567 -23.049567 2.5391743e-07 4.4065735e-08 2.525464e-07 4.6514017e-07 -23.049567 0 Loop time of 1.30852 on 1 procs for 708 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 = -23.0478955921 -23.0495670961 -23.0495670961 Force two-norm initial, final = 0.227091 5.55684e-10 Force max component initial, final = 0.211633 4.81288e-10 Final line search alpha, max atom move = 1 4.81288e-10 Iterations, force evaluations = 708 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0635 | 1.0635 | 1.0635 | 0.0 | 81.28 Neigh | 0.054405 | 0.054405 | 0.054405 | 0.0 | 4.16 Comm | 0.047613 | 0.047613 | 0.047613 | 0.0 | 3.64 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.07 Other | | 0.1419 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 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 : 1561021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561021 -23.060614 -23.060614 -55.461007 -58.07906 39.167731 -147.47169 -23.060614 0 1561100 -23.061464 -23.061464 3.475013 -2.0891336 -4.650503 17.164675 -23.061464 0 1561200 -23.061475 -23.061475 0.036877574 -0.35272595 0.063709818 0.39964885 -23.061475 0 1561300 -23.061475 -23.061475 0.0030937834 0.0029566911 0.0042508661 0.0020737931 -23.061475 0 1561382 -23.061475 -23.061475 5.5783854e-05 7.228822e-05 3.3337261e-05 6.1726082e-05 -23.061475 0 Loop time of 0.690894 on 1 procs for 361 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0606136292 -23.0614746341 -23.0614746341 Force two-norm initial, final = 0.175229 4.69309e-07 Force max component initial, final = 0.152498 9.86048e-08 Final line search alpha, max atom move = 0.5 4.93024e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55592 | 0.55592 | 0.55592 | 0.0 | 80.46 Neigh | 0.03344 | 0.03344 | 0.03344 | 0.0 | 4.84 Comm | 0.025547 | 0.025547 | 0.025547 | 0.0 | 3.70 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.07 Other | | 0.07545 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 1561382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561382 -23.067012 -23.067012 -26.282462 -61.181238 53.129449 -70.795597 -23.067012 0 1561400 -23.067196 -23.067196 -2.284455 -3.2598423 -4.363563 0.77004034 -23.067196 0 1561500 -23.06722 -23.06722 -1.3759239 -2.2342064 -0.43592135 -1.457644 -23.06722 0 1561600 -23.067222 -23.067222 -0.0060520867 -0.095635187 0.015377515 0.062101412 -23.067222 0 1561700 -23.067222 -23.067222 0.032970573 0.041314902 0.015451987 0.042144831 -23.067222 0 1561800 -23.067222 -23.067222 0.0012538491 0.0011419098 0.0011678741 0.0014517634 -23.067222 0 1561900 -23.067222 -23.067222 -4.6891615e-05 5.6588592e-05 0.0001008062 -0.00029806964 -23.067222 0 1562000 -23.067222 -23.067222 -7.0855626e-06 -2.8083044e-05 -3.4912136e-05 4.1738492e-05 -23.067222 0 1562100 -23.067222 -23.067222 -3.9678528e-06 -4.0240003e-06 -2.9565761e-06 -4.9229821e-06 -23.067222 0 1562200 -23.067222 -23.067222 -4.7867229e-08 6.1203415e-08 -2.4498526e-08 -1.8030657e-07 -23.067222 0 1562238 -23.067222 -23.067222 2.2946144e-10 2.1952913e-09 -4.8851774e-09 3.3782705e-09 -23.067222 0 Loop time of 1.49783 on 1 procs for 856 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 = -23.06701239 -23.0672220892 -23.0672220892 Force two-norm initial, final = 0.113608 3.03724e-11 Force max component initial, final = 0.0731838 7.25213e-12 Final line search alpha, max atom move = 1 7.25213e-12 Iterations, force evaluations = 856 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.262 | 1.262 | 1.262 | 0.0 | 84.26 Neigh | 0.013253 | 0.013253 | 0.013253 | 0.0 | 0.88 Comm | 0.053639 | 0.053639 | 0.053639 | 0.0 | 3.58 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.0010896 | 0.0010896 | 0.0010896 | 0.0 | 0.07 Other | | 0.1676 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562238 -23.066873 -23.066873 1.6400003 -62.37536 62.791103 4.5042578 -23.066873 0 1562300 -23.066891 -23.066891 0.064157931 -0.010892511 -0.096343042 0.29970935 -23.066891 0 1562400 -23.066891 -23.066891 0.0090575162 0.026830023 0.022766815 -0.022424289 -23.066891 0 1562500 -23.066891 -23.066891 -0.024653221 -0.022537571 -0.019568701 -0.031853391 -23.066891 0 1562600 -23.066891 -23.066891 0.0015379507 0.0036053202 0.0031103255 -0.0021017935 -23.066891 0 1562700 -23.066891 -23.066891 0.00042378005 0.00086330618 0.00083788142 -0.00042984746 -23.066891 0 1562800 -23.066891 -23.066891 3.8833987e-07 -5.3090404e-06 -1.2262686e-06 7.7003287e-06 -23.066891 0 1562900 -23.066891 -23.066891 -1.6011872e-06 -9.0823318e-07 8.4395322e-07 -4.7392816e-06 -23.066891 0 1562990 -23.066891 -23.066891 8.9571541e-07 2.5958761e-07 9.4162722e-08 2.3333959e-06 -23.066891 0 Loop time of 1.35376 on 1 procs for 752 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 = -23.0668726103 -23.0668908615 -23.0668908615 Force two-norm initial, final = 0.0916086 2.43534e-09 Force max component initial, final = 0.0648994 2.41173e-09 Final line search alpha, max atom move = 1 2.41173e-09 Iterations, force evaluations = 752 1503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1515 | 1.1515 | 1.1515 | 0.0 | 85.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04761 | 0.04761 | 0.04761 | 0.0 | 3.52 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.07 Other | | 0.1535 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 1562990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562990 -23.067924 -23.067924 -4.8838671 -0.87052497 -0.66590157 -13.115175 -23.067924 0 1563000 -23.067929 -23.067929 0.16934298 0.49214672 0.23696062 -0.22107839 -23.067929 0 1563100 -23.06793 -23.06793 0.074162459 0.075601434 0.080402381 0.066483564 -23.06793 0 1563200 -23.06793 -23.06793 0.030719338 0.022086724 0.047485558 0.022585732 -23.06793 0 1563300 -23.06793 -23.06793 0.021358617 0.027079793 0.025648998 0.011347061 -23.06793 0 1563400 -23.06793 -23.06793 0.0003964981 -0.0018556577 0.0054630547 -0.0024179027 -23.06793 0 1563500 -23.06793 -23.06793 0.00018671567 6.1288426e-05 0.00015985044 0.00033900814 -23.06793 0 1563600 -23.06793 -23.06793 6.8860091e-06 -1.7190157e-05 -3.1849702e-05 6.9697887e-05 -23.06793 0 1563696 -23.06793 -23.06793 -1.8749833e-09 -2.1783656e-08 -5.3214831e-08 6.9373538e-08 -23.06793 0 Loop time of 1.23635 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 = linesearch alpha is zero Energy initial, next-to-last, final = -23.0679235771 -23.0679301351 -23.0679301351 Force two-norm initial, final = 0.0142675 1.00545e-09 Force max component initial, final = 0.0135557 1.9237e-10 Final line search alpha, max atom move = 0.5 9.61848e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0508 | 1.0508 | 1.0508 | 0.0 | 85.00 Neigh | 0.0020909 | 0.0020909 | 0.0020909 | 0.0 | 0.17 Comm | 0.043622 | 0.043622 | 0.043622 | 0.0 | 3.53 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.07 Other | | 0.1388 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563696 -23.063112 -23.063112 22.940722 -58.704933 67.008789 60.51831 -23.063112 0 1563700 -23.063149 -23.063149 -42.43755 -77.566782 -30.505504 -19.240364 -23.063149 0 1563800 -23.06326 -23.06326 -0.50022012 -0.46232636 -0.21177845 -0.82655555 -23.06326 0 1563900 -23.063261 -23.063261 -0.15292505 0.23516004 -0.15208642 -0.54184878 -23.063261 0 1564000 -23.063261 -23.063261 -0.057122653 -0.098498953 0.11476997 -0.18763897 -23.063261 0 1564100 -23.063261 -23.063261 0.0016040004 -0.0170584 0.00095846464 0.020911936 -23.063261 0 1564200 -23.063261 -23.063261 -0.0014453073 -0.0050980577 0.00084684961 -8.4713904e-05 -23.063261 0 1564300 -23.063261 -23.063261 -0.00016884401 0.0022121937 -0.00063050415 -0.0020882216 -23.063261 0 1564400 -23.063261 -23.063261 -0.0010242365 -0.0091552007 -0.0008681323 0.0069506236 -23.063261 0 1564500 -23.063261 -23.063261 -4.4621805e-05 -5.4867559e-05 -6.0923383e-05 -1.8074474e-05 -23.063261 0 1564600 -23.063261 -23.063261 1.7828398e-08 2.461182e-08 3.0318824e-08 -1.4454503e-09 -23.063261 0 1564700 -23.063261 -23.063261 -1.5151868e-09 -1.1719378e-09 -2.8575731e-09 -5.160494e-10 -23.063261 0 1564704 -23.063261 -23.063261 -1.106616e-09 8.698147e-10 -1.4273476e-09 -2.7623151e-09 -23.063261 0 Loop time of 1.80724 on 1 procs for 1008 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 = -23.06311225 -23.0632608448 -23.0632608448 Force two-norm initial, final = 0.113073 3.84244e-12 Force max component initial, final = 0.0692574 2.8549e-12 Final line search alpha, max atom move = 1 2.8549e-12 Iterations, force evaluations = 1008 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5242 | 1.5242 | 1.5242 | 0.0 | 84.34 Neigh | 0.016496 | 0.016496 | 0.016496 | 0.0 | 0.91 Comm | 0.063576 | 0.063576 | 0.063576 | 0.0 | 3.52 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.02 Modify | 0.001328 | 0.001328 | 0.001328 | 0.0 | 0.07 Other | | 0.2014 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 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 : 1564704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564704 -23.055745 -23.055745 37.481283 -48.237019 64.346924 96.333944 -23.055745 0 1564800 -23.056076 -23.056076 1.9261832 6.5957124 0.15690051 -0.97406336 -23.056076 0 1564900 -23.056077 -23.056077 0.086065571 0.16312828 0.078750123 0.016318308 -23.056077 0 1565000 -23.056077 -23.056077 0.067188724 0.047177078 0.027249057 0.12714004 -23.056077 0 1565100 -23.056077 -23.056077 0.0032193877 0.002924829 0.0036974807 0.0030358535 -23.056077 0 1565200 -23.056077 -23.056077 0.00024651658 0.0010217189 0.00039763099 -0.0006798001 -23.056077 0 1565300 -23.056077 -23.056077 -0.00010347067 -7.4436756e-05 1.859509e-05 -0.00025457035 -23.056077 0 1565400 -23.056077 -23.056077 -9.1399825e-06 -9.1089888e-06 -1.3379006e-05 -4.9319523e-06 -23.056077 0 1565410 -23.056077 -23.056077 1.5401278e-09 1.8878149e-08 -2.4622916e-08 1.036515e-08 -23.056077 0 Loop time of 1.28753 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 = linesearch alpha is zero Energy initial, next-to-last, final = -23.0557454835 -23.0560769035 -23.0560769035 Force two-norm initial, final = 0.133392 9.11067e-10 Force max component initial, final = 0.099579 2.02042e-10 Final line search alpha, max atom move = 0.5 1.01021e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.072 | 1.072 | 1.072 | 0.0 | 83.26 Neigh | 0.02871 | 0.02871 | 0.02871 | 0.0 | 2.23 Comm | 0.045667 | 0.045667 | 0.045667 | 0.0 | 3.55 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.07 Other | | 0.1401 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 1565410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565410 -23.047815 -23.047815 43.273937 -39.294628 58.427259 110.68918 -23.047815 0 1565500 -23.048217 -23.048217 -2.4903597 -1.7922541 -1.6117597 -4.0670652 -23.048217 0 1565600 -23.048219 -23.048219 -0.76614494 -0.53012233 -0.76206674 -1.0062458 -23.048219 0 1565700 -23.048219 -23.048219 -0.32794996 -0.48361708 -0.24964247 -0.25059033 -23.048219 0 1565800 -23.048219 -23.048219 0.0014688073 -0.0045626581 0.0037514878 0.0052175923 -23.048219 0 1565900 -23.048219 -23.048219 7.6567457e-05 -2.4115122e-05 4.504732e-05 0.00020877017 -23.048219 0 1566000 -23.048219 -23.048219 -4.6724858e-08 8.4981097e-07 -4.3508862e-07 -5.5489692e-07 -23.048219 0 1566100 -23.048219 -23.048219 8.3761286e-09 1.9092152e-08 1.4666751e-08 -8.6305173e-09 -23.048219 0 1566111 -23.048219 -23.048219 -1.8716918e-08 -2.2116468e-08 -1.9142695e-09 -3.2120015e-08 -23.048219 0 Loop time of 1.26728 on 1 procs for 701 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 = -23.0478153526 -23.0482192743 -23.0482192743 Force two-norm initial, final = 0.139935 6.6617e-11 Force max component initial, final = 0.114441 3.32071e-11 Final line search alpha, max atom move = 1 3.32071e-11 Iterations, force evaluations = 701 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0581 | 1.0581 | 1.0581 | 0.0 | 83.50 Neigh | 0.026679 | 0.026679 | 0.026679 | 0.0 | 2.11 Comm | 0.044495 | 0.044495 | 0.044495 | 0.0 | 3.51 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.07 Other | | 0.1369 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59850 ave 59850 max 59850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59850 Ave neighs/atom = 515.948 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 : 1566111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566111 -23.040585 -23.040585 38.087133 -32.058862 47.485101 98.83516 -23.040585 0 1566200 -23.040919 -23.040919 2.5361957 1.5477503 4.5565627 1.504274 -23.040919 0 1566300 -23.040923 -23.040923 0.20145983 -0.5311237 0.18302166 0.95248153 -23.040923 0 1566400 -23.040924 -23.040924 0.15459634 0.28490979 0.15907681 0.019802401 -23.040924 0 1566500 -23.040924 -23.040924 -0.15569721 -0.28747539 -0.088506849 -0.091109386 -23.040924 0 1566600 -23.040925 -23.040925 -0.043344576 -0.038497095 -0.0073448551 -0.084191777 -23.040925 0 1566700 -23.040925 -23.040925 -0.06517506 -0.055772051 -0.070174243 -0.069578886 -23.040925 0 1566800 -23.040925 -23.040925 -0.039506258 -0.049741221 -0.058371174 -0.010406378 -23.040925 0 1566900 -23.040925 -23.040925 -0.002290687 -0.0033890945 -0.0012572905 -0.0022256761 -23.040925 0 1567000 -23.040925 -23.040925 -3.1582518e-06 -1.0115127e-05 -1.1278684e-05 1.1919056e-05 -23.040925 0 1567100 -23.040925 -23.040925 -1.3707709e-06 -1.5445619e-06 -1.1069361e-06 -1.4608146e-06 -23.040925 0 1567175 -23.040925 -23.040925 3.9919397e-09 6.4395709e-09 6.1746117e-09 -6.3836362e-10 -23.040925 0 Loop time of 1.87794 on 1 procs for 1064 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.040584929 -23.0409245881 -23.0409245881 Force two-norm initial, final = 0.122363 2.373e-10 Force max component initial, final = 0.102209 3.53768e-11 Final line search alpha, max atom move = 0.5 1.76884e-11 Iterations, force evaluations = 1064 2127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5812 | 1.5812 | 1.5812 | 0.0 | 84.20 Neigh | 0.023038 | 0.023038 | 0.023038 | 0.0 | 1.23 Comm | 0.065603 | 0.065603 | 0.065603 | 0.0 | 3.49 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.02 Modify | 0.0013237 | 0.0013237 | 0.0013237 | 0.0 | 0.07 Other | | 0.2064 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59866 ave 59866 max 59866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59866 Ave neighs/atom = 516.086 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 : 1567175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567175 -23.034714 -23.034714 31.747096 -23.350703 36.261612 82.330377 -23.034714 0 1567200 -23.034921 -23.034921 -17.544436 -8.9829001 -22.444295 -21.206113 -23.034921 0 1567300 -23.034942 -23.034942 0.96835459 2.9201412 3.2508042 -3.2658816 -23.034942 0 1567400 -23.034945 -23.034945 0.49359637 0.048861315 0.9968557 0.43507209 -23.034945 0 1567500 -23.034945 -23.034945 -0.27041544 -0.62533831 -0.11615507 -0.069752931 -23.034945 0 1567600 -23.034945 -23.034945 -0.10116633 -0.071200214 -0.14946649 -0.082832293 -23.034945 0 1567700 -23.034945 -23.034945 0.0031047479 0.10382404 -0.024530004 -0.069979789 -23.034945 0 1567800 -23.034945 -23.034945 0.02528955 0.03299301 0.01485845 0.028017189 -23.034945 0 1567900 -23.034945 -23.034945 0.00047924018 0.0002171502 0.0003310048 0.00088956553 -23.034945 0 1567902 -23.034945 -23.034945 -7.1028122e-05 1.702085e-05 -2.965529e-05 -0.00020044993 -23.034945 0 Loop time of 1.30405 on 1 procs for 727 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0347142083 -23.0349449348 -23.0349449348 Force two-norm initial, final = 0.0996057 4.92666e-07 Force max component initial, final = 0.0851594 2.07332e-07 Final line search alpha, max atom move = 0.5 1.03666e-07 Iterations, force evaluations = 727 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0899 | 1.0899 | 1.0899 | 0.0 | 83.58 Neigh | 0.024116 | 0.024116 | 0.024116 | 0.0 | 1.85 Comm | 0.04613 | 0.04613 | 0.04613 | 0.0 | 3.54 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.07 Other | | 0.1428 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 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 : 1567902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567902 -23.030583 -23.030583 22.068172 -14.97511 23.505324 57.674303 -23.030583 0 1568000 -23.030697 -23.030697 0.59450123 0.25574796 0.33778397 1.1899717 -23.030697 0 1568100 -23.030698 -23.030698 0.15408773 0.029951815 0.44658712 -0.014275741 -23.030698 0 1568200 -23.030698 -23.030698 0.20559565 0.38626261 0.30638288 -0.075858533 -23.030698 0 1568300 -23.030698 -23.030698 -0.0054688096 -0.0032985912 -0.006248908 -0.0068589297 -23.030698 0 1568400 -23.030698 -23.030698 -0.00070552763 -0.0003254399 -0.00074425392 -0.0010468891 -23.030698 0 1568500 -23.030698 -23.030698 -1.870066e-05 -8.6344275e-06 -2.8817696e-05 -1.8649856e-05 -23.030698 0 1568600 -23.030698 -23.030698 -2.6218417e-08 -1.1599749e-07 -3.8860821e-08 7.6203062e-08 -23.030698 0 1568700 -23.030698 -23.030698 3.0138141e-08 1.4327437e-08 7.1481704e-08 4.6052803e-09 -23.030698 0 1568710 -23.030698 -23.030698 5.7699405e-09 2.5740043e-09 7.3626841e-09 7.373133e-09 -23.030698 0 Loop time of 1.4248 on 1 procs for 808 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 = -23.0305826137 -23.0306982782 -23.0306982782 Force two-norm initial, final = 0.0687651 1.29874e-11 Force max component initial, final = 0.059667 7.62773e-12 Final line search alpha, max atom move = 1 7.62773e-12 Iterations, force evaluations = 808 1615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2004 | 1.2004 | 1.2004 | 0.0 | 84.25 Neigh | 0.012435 | 0.012435 | 0.012435 | 0.0 | 0.87 Comm | 0.050788 | 0.050788 | 0.050788 | 0.0 | 3.56 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.02 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.07 Other | | 0.1599 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 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 : 1568710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568710 -23.028383 -23.028383 11.664079 -8.0572503 12.220852 30.828636 -23.028383 0 1568800 -23.028417 -23.028417 0.18553163 0.072218871 0.18547792 0.2988981 -23.028417 0 1568900 -23.028417 -23.028417 -0.0020483664 0.00046594795 0.0021683139 -0.0087793612 -23.028417 0 1569000 -23.028417 -23.028417 6.9291181e-05 -0.00021813603 0.0016432493 -0.0012172397 -23.028417 0 1569075 -23.028417 -23.028417 1.6665138e-08 8.1265549e-06 -9.0541889e-06 9.7762944e-07 -23.028417 0 Loop time of 0.637779 on 1 procs for 365 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0283829141 -23.0284166578 -23.0284166578 Force two-norm initial, final = 0.0366626 2.05995e-08 Force max component initial, final = 0.0318979 9.36879e-09 Final line search alpha, max atom move = 0.5 4.6844e-09 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53417 | 0.53417 | 0.53417 | 0.0 | 83.76 Neigh | 0.010401 | 0.010401 | 0.010401 | 0.0 | 1.63 Comm | 0.022624 | 0.022624 | 0.022624 | 0.0 | 3.55 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.01 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.07 Other | | 0.07007 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 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 : 1569075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569075 -23.028184 -23.028184 0.59512967 -2.2706366 1.03774 3.0182856 -23.028184 0 1569100 -23.028184 -23.028184 -0.043498836 0.044788162 0.21564873 -0.39093339 -23.028184 0 1569200 -23.028184 -23.028184 -0.011823052 -0.010336717 -0.0085767044 -0.016555736 -23.028184 0 1569300 -23.028184 -23.028184 -4.7948587e-05 -8.6477747e-05 -6.1081369e-05 3.7133551e-06 -23.028184 0 1569400 -23.028184 -23.028184 -8.890556e-08 -4.5486543e-08 -2.6351657e-08 -1.9487848e-07 -23.028184 0 1569500 -23.028184 -23.028184 2.5602469e-07 3.5276109e-07 2.0359298e-07 2.1171999e-07 -23.028184 0 1569592 -23.028184 -23.028184 -1.1229104e-08 3.9347595e-08 -4.7907649e-08 -2.5127257e-08 -23.028184 0 Loop time of 0.92128 on 1 procs for 517 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 = -23.0281836983 -23.0281841087 -23.0281841087 Force two-norm initial, final = 0.00420636 8.49767e-11 Force max component initial, final = 0.00312319 4.95729e-11 Final line search alpha, max atom move = 1 4.95729e-11 Iterations, force evaluations = 517 1033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78614 | 0.78614 | 0.78614 | 0.0 | 85.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031776 | 0.031776 | 0.031776 | 0.0 | 3.45 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.07 Other | | 0.1026 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569592 -23.029982 -23.029982 -8.8374033 6.0403554 -9.1163214 -23.436244 -23.029982 0 1569600 -23.029996 -23.029996 1.6535416 1.7892236 2.1368217 1.0345794 -23.029996 0 1569700 -23.030002 -23.030002 0.44252149 0.64611805 0.58703142 0.094414996 -23.030002 0 1569800 -23.030002 -23.030002 0.015008268 0.042951698 -0.12290456 0.12497767 -23.030002 0 1569900 -23.030002 -23.030002 0.0085125919 0.039872169 0.0013624978 -0.015696891 -23.030002 0 1570000 -23.030002 -23.030002 -0.0024276275 -0.0099660845 -0.0080212527 0.010704455 -23.030002 0 1570033 -23.030002 -23.030002 -3.1093607e-05 4.9060143e-07 -4.9583958e-05 -4.4187463e-05 -23.030002 0 Loop time of 0.793089 on 1 procs for 441 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 = -23.0299821609 -23.0300018666 -23.0300018666 Force two-norm initial, final = 0.02776 2.81211e-07 Force max component initial, final = 0.0242509 6.33451e-08 Final line search alpha, max atom move = 0.5 3.16726e-08 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67102 | 0.67102 | 0.67102 | 0.0 | 84.61 Neigh | 0.0067427 | 0.0067427 | 0.0067427 | 0.0 | 0.85 Comm | 0.027727 | 0.027727 | 0.027727 | 0.0 | 3.50 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.07 Other | | 0.0869 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570033 -23.033726 -23.033726 -19.116929 12.736596 -19.945134 -50.142248 -23.033726 0 1570100 -23.033814 -23.033814 0.024964911 -0.38155408 0.075527401 0.38092141 -23.033814 0 1570200 -23.033815 -23.033815 -0.024100752 -0.031213141 -0.017112252 -0.023976865 -23.033815 0 1570300 -23.033815 -23.033815 0.0027956523 -0.0031919593 0.0072532933 0.004325623 -23.033815 0 1570400 -23.033815 -23.033815 -0.0006383952 -0.00079158219 -0.00025502627 -0.00086857716 -23.033815 0 1570500 -23.033815 -23.033815 6.4846803e-05 7.8678491e-05 5.0959525e-05 6.4902392e-05 -23.033815 0 1570535 -23.033815 -23.033815 -9.7680853e-06 -4.7587973e-06 -1.4476994e-05 -1.0068465e-05 -23.033815 0 Loop time of 0.907737 on 1 procs for 502 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 = -23.0337257641 -23.0338145353 -23.0338145353 Force two-norm initial, final = 0.0594159 1.91508e-08 Force max component initial, final = 0.0518825 1.4978e-08 Final line search alpha, max atom move = 1 1.4978e-08 Iterations, force evaluations = 502 1003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76342 | 0.76342 | 0.76342 | 0.0 | 84.10 Neigh | 0.01373 | 0.01373 | 0.01373 | 0.0 | 1.51 Comm | 0.031502 | 0.031502 | 0.031502 | 0.0 | 3.47 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.07 Other | | 0.09831 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 1570535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570535 -23.039264 -23.039264 -26.47224 20.8529 -29.552333 -70.717287 -23.039264 0 1570600 -23.039448 -23.039448 -1.303796 -1.1599805 -2.7370731 -0.014334269 -23.039448 0 1570700 -23.039452 -23.039452 0.092329236 0.17335781 0.10074036 0.0028895297 -23.039452 0 1570800 -23.039452 -23.039452 -0.017435876 -0.0169423 0.011704051 -0.047069377 -23.039452 0 1570900 -23.039452 -23.039452 0.0019489941 0.0023664263 -0.00091676848 0.0043973246 -23.039452 0 1571000 -23.039452 -23.039452 2.9918221e-06 3.8409918e-06 3.2535697e-06 1.8809049e-06 -23.039452 0 1571100 -23.039452 -23.039452 6.4170038e-07 2.1485437e-06 -1.4018289e-06 1.1783864e-06 -23.039452 0 1571200 -23.039452 -23.039452 4.8666272e-07 -6.7309077e-07 1.049465e-06 1.0836139e-06 -23.039452 0 1571253 -23.039452 -23.039452 1.6134064e-10 1.4991664e-10 -1.5649634e-09 1.8990687e-09 -23.039452 0 Loop time of 1.31133 on 1 procs for 718 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0392640606 -23.0394520647 -23.0394520647 Force two-norm initial, final = 0.085211 1.05083e-10 Force max component initial, final = 0.073163 2.51094e-11 Final line search alpha, max atom move = 0.5 1.25547e-11 Iterations, force evaluations = 718 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1035 | 1.1035 | 1.1035 | 0.0 | 84.15 Neigh | 0.018899 | 0.018899 | 0.018899 | 0.0 | 1.44 Comm | 0.045538 | 0.045538 | 0.045538 | 0.0 | 3.47 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.07 Other | | 0.1423 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571253 -23.04624 -23.04624 -33.27961 27.464457 -39.391103 -87.912183 -23.04624 0 1571300 -23.046515 -23.046515 0.56009005 1.0666317 4.7683595 -4.1547211 -23.046515 0 1571400 -23.046535 -23.046535 0.01421392 0.15457919 -0.0053558496 -0.10658158 -23.046535 0 1571500 -23.046536 -23.046536 0.02918586 0.028640591 0.023989338 0.034927651 -23.046536 0 1571600 -23.046536 -23.046536 -0.022983929 -0.0084717794 -0.059207372 -0.0012726356 -23.046536 0 1571700 -23.046536 -23.046536 -0.0035821708 0.003326712 -0.0047308316 -0.0093423928 -23.046536 0 1571800 -23.046536 -23.046536 3.6214917e-06 6.2040345e-06 7.0545041e-06 -2.3940634e-06 -23.046536 0 1571843 -23.046536 -23.046536 -8.9154395e-06 -1.1534793e-05 3.6259458e-06 -1.8837471e-05 -23.046536 0 Loop time of 1.10218 on 1 procs for 590 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 = -23.0462397277 -23.0465357022 -23.0465357022 Force two-norm initial, final = 0.107365 2.32268e-08 Force max component initial, final = 0.0909377 1.94866e-08 Final line search alpha, max atom move = 1 1.94866e-08 Iterations, force evaluations = 590 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91223 | 0.91223 | 0.91223 | 0.0 | 82.77 Neigh | 0.032911 | 0.032911 | 0.032911 | 0.0 | 2.99 Comm | 0.038393 | 0.038393 | 0.038393 | 0.0 | 3.48 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.07 Other | | 0.1178 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 1571843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571843 -23.054041 -23.054041 -37.992428 34.740975 -48.744089 -99.974171 -23.054041 0 1571900 -23.0544 -23.0544 0.52352242 0.2744394 0.72995294 0.56617493 -23.0544 0 1572000 -23.054412 -23.054412 0.13329878 0.13791029 0.012537431 0.24944862 -23.054412 0 1572100 -23.054412 -23.054412 0.072491354 0.1193331 0.01990718 0.078233782 -23.054412 0 1572200 -23.054412 -23.054412 0.00039513335 0.011189613 0.0043448506 -0.014349064 -23.054412 0 1572300 -23.054412 -23.054412 0.0021195461 -0.0026316218 0.0028563182 0.0061339418 -23.054412 0 1572400 -23.054412 -23.054412 6.0439799e-06 0.00010812975 2.2069718e-05 -0.00011206753 -23.054412 0 1572432 -23.054412 -23.054412 4.0081135e-06 8.8566445e-06 5.1745876e-06 -2.0068915e-06 -23.054412 0 Loop time of 1.12375 on 1 procs for 589 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 = -23.0540409482 -23.0544120751 -23.0544120751 Force two-norm initial, final = 0.124466 1.62566e-08 Force max component initial, final = 0.103394 9.1561e-09 Final line search alpha, max atom move = 1 9.1561e-09 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92917 | 0.92917 | 0.92917 | 0.0 | 82.69 Neigh | 0.033194 | 0.033194 | 0.033194 | 0.0 | 2.95 Comm | 0.03956 | 0.03956 | 0.03956 | 0.0 | 3.52 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.07 Other | | 0.1208 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 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 : 1572432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572432 -23.061634 -23.061634 -35.207482 43.380842 -56.918053 -92.085237 -23.061634 0 1572500 -23.061965 -23.061965 -0.53182998 0.32663523 -0.88277419 -1.039351 -23.061965 0 1572600 -23.061973 -23.061973 0.035452398 -0.11989864 0.012084625 0.21417121 -23.061973 0 1572700 -23.061973 -23.061973 0.039889341 0.092661824 -0.029148289 0.056154489 -23.061973 0 1572800 -23.061973 -23.061973 -0.031495834 -0.040817946 -0.03936548 -0.014304074 -23.061973 0 1572900 -23.061973 -23.061973 0.0010015075 -0.0078566313 -0.007073055 0.017934209 -23.061973 0 1573000 -23.061973 -23.061973 0.0066726506 0.0057111529 0.0058456104 0.0084611884 -23.061973 0 1573100 -23.061973 -23.061973 0.00076886825 0.0019112818 0.0018129163 -0.0014175933 -23.061973 0 1573142 -23.061973 -23.061973 -2.3735551e-06 -1.0309261e-05 -8.831597e-06 1.2020193e-05 -23.061973 0 Loop time of 1.33236 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0616337594 -23.0619726319 -23.0619726319 Force two-norm initial, final = 0.124222 3.27545e-07 Force max component initial, final = 0.0952131 5.28396e-08 Final line search alpha, max atom move = 0.5 2.64198e-08 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1147 | 1.1147 | 1.1147 | 0.0 | 83.66 Neigh | 0.023705 | 0.023705 | 0.023705 | 0.0 | 1.78 Comm | 0.046644 | 0.046644 | 0.046644 | 0.0 | 3.50 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.07 Other | | 0.1461 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 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 : 1573142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573142 -23.067348 -23.067348 -25.701045 53.173963 -62.315029 -67.96207 -23.067348 0 1573200 -23.067538 -23.067538 0.10591226 0.12438986 0.46337322 -0.27002629 -23.067538 0 1573300 -23.067541 -23.067541 0.17031761 0.0037783142 0.13346766 0.37370685 -23.067541 0 1573400 -23.067542 -23.067542 0.05126694 0.13014677 0.030195325 -0.0065412782 -23.067542 0 1573500 -23.067542 -23.067542 0.016454038 0.029247961 0.0011641797 0.018949974 -23.067542 0 1573600 -23.067542 -23.067542 5.2242191e-05 9.8798619e-05 9.6121472e-05 -3.8193518e-05 -23.067542 0 1573618 -23.067542 -23.067542 8.4340753e-07 1.5372012e-06 1.8437173e-06 -8.5069592e-07 -23.067542 0 Loop time of 0.874648 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 = linesearch alpha is zero Energy initial, next-to-last, final = -23.0673479142 -23.0675415391 -23.0675415391 Force two-norm initial, final = 0.112244 7.42021e-09 Force max component initial, final = 0.0702559 1.90607e-09 Final line search alpha, max atom move = 0.5 9.53036e-10 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73289 | 0.73289 | 0.73289 | 0.0 | 83.79 Neigh | 0.016038 | 0.016038 | 0.016038 | 0.0 | 1.83 Comm | 0.030559 | 0.030559 | 0.030559 | 0.0 | 3.49 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.07 Other | | 0.09443 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 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 : 1573618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573618 -23.069023 -23.069023 -7.0279294 61.314766 -63.750761 -18.647793 -23.069023 0 1573700 -23.069053 -23.069053 0.23760499 -0.035397667 1.6316269 -0.88341424 -23.069053 0 1573800 -23.069054 -23.069054 -0.0053108975 -0.040607491 0.050889426 -0.026214627 -23.069054 0 1573900 -23.069054 -23.069054 -0.070333144 -0.17336938 -0.0054290632 -0.032200994 -23.069054 0 1574000 -23.069054 -23.069054 0.038584338 0.036969686 0.059455818 0.019327509 -23.069054 0 1574100 -23.069054 -23.069054 -0.0015828655 -0.0040556773 -0.011629936 0.010937016 -23.069054 0 1574173 -23.069054 -23.069054 -0.0091544768 -0.0081540187 -0.01299511 -0.0063143014 -23.069054 0 Loop time of 1.0031 on 1 procs for 555 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 = -23.0690225419 -23.0690535434 -23.0690535434 Force two-norm initial, final = 0.0936329 1.75424e-05 Force max component initial, final = 0.0658927 1.34348e-05 Final line search alpha, max atom move = 1 1.34348e-05 Iterations, force evaluations = 555 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84956 | 0.84956 | 0.84956 | 0.0 | 84.69 Neigh | 0.0079184 | 0.0079184 | 0.0079184 | 0.0 | 0.79 Comm | 0.034934 | 0.034934 | 0.034934 | 0.0 | 3.48 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.07 Other | | 0.1099 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 1574173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574173 -23.064607 -23.064607 20.980832 66.25655 -59.639244 56.32519 -23.064607 0 1574200 -23.06473 -23.06473 7.3686202 5.8088019 8.4387552 7.8583034 -23.06473 0 1574300 -23.064738 -23.064738 0.032538048 -0.21315757 0.16628428 0.14448743 -23.064738 0 1574400 -23.064739 -23.064739 0.13341609 0.064931885 0.26621056 0.069105824 -23.064739 0 1574500 -23.064739 -23.064739 0.013307179 0.031302177 -0.010761633 0.019380993 -23.064739 0 1574600 -23.064739 -23.064739 -0.0036424985 -0.0040075705 -0.0031810089 -0.0037389162 -23.064739 0 1574700 -23.064739 -23.064739 -1.7604919e-05 -1.5950741e-05 -1.6863282e-05 -2.0000733e-05 -23.064739 0 1574800 -23.064739 -23.064739 -3.7553482e-08 1.2798145e-07 -5.3392481e-08 -1.8724941e-07 -23.064739 0 1574869 -23.064739 -23.064739 8.2400584e-10 1.4288002e-09 -8.6905088e-10 1.9122682e-09 -23.064739 0 Loop time of 1.27639 on 1 procs for 696 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 = -23.0646067815 -23.0647385681 -23.0647385681 Force two-norm initial, final = 0.110546 3.99604e-12 Force max component initial, final = 0.06848 1.97636e-12 Final line search alpha, max atom move = 1 1.97636e-12 Iterations, force evaluations = 696 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0803 | 1.0803 | 1.0803 | 0.0 | 84.63 Neigh | 0.010273 | 0.010273 | 0.010273 | 0.0 | 0.80 Comm | 0.044646 | 0.044646 | 0.044646 | 0.0 | 3.50 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.07 Other | | 0.1401 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 1574869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574869 -23.053346 -23.053346 54.053053 65.800462 -49.774049 146.13275 -23.053346 0 1574900 -23.054036 -23.054036 6.2954899 10.014771 9.6424954 -0.77079671 -23.054036 0 1575000 -23.054087 -23.054087 0.20541098 0.57139604 0.29157615 -0.24673926 -23.054087 0 1575100 -23.054088 -23.054088 0.1576244 0.30716993 0.46376082 -0.29805755 -23.054088 0 1575200 -23.054088 -23.054088 0.063598718 -0.043669622 0.21576886 0.018696917 -23.054088 0 1575300 -23.054088 -23.054088 -0.00030377387 -0.0011492811 0.0028214418 -0.0025834823 -23.054088 0 1575400 -23.054088 -23.054088 2.038602e-05 3.1655042e-05 3.1337996e-05 -1.8349785e-06 -23.054088 0 1575406 -23.054088 -23.054088 -1.5713973e-05 -4.9957782e-05 -4.8750878e-05 5.1566741e-05 -23.054088 0 Loop time of 1.00539 on 1 procs for 537 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 = -23.0533455134 -23.0540879737 -23.0540879737 Force two-norm initial, final = 0.179935 9.05596e-08 Force max component initial, final = 0.151054 5.32982e-08 Final line search alpha, max atom move = 1 5.32982e-08 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82945 | 0.82945 | 0.82945 | 0.0 | 82.50 Neigh | 0.033233 | 0.033233 | 0.033233 | 0.0 | 3.31 Comm | 0.035294 | 0.035294 | 0.035294 | 0.0 | 3.51 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.07 Other | | 0.1066 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 27 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 : 1575406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575406 -23.036556 -23.036556 82.849782 56.50087 -37.602797 229.65127 -23.036556 0 1575500 -23.038249 -23.038249 0.60001607 0.55035993 0.031557152 1.2181311 -23.038249 0 1575600 -23.038255 -23.038255 -0.0049919518 -0.02602512 -0.038961223 0.050010487 -23.038255 0 1575700 -23.038255 -23.038255 -0.007904527 -0.028054653 0.018327867 -0.013986795 -23.038255 0 1575800 -23.038255 -23.038255 -0.0035141839 -0.011988405 0.009296129 -0.0078502755 -23.038255 0 1575900 -23.038255 -23.038255 0.00071210739 0.00076587022 0.00022845313 0.0011419988 -23.038255 0 1576000 -23.038255 -23.038255 -8.7254981e-05 -8.2906084e-05 -0.00010207663 -7.6782234e-05 -23.038255 0 1576100 -23.038255 -23.038255 1.337604e-05 1.1194419e-05 1.9359753e-05 9.5739478e-06 -23.038255 0 1576125 -23.038255 -23.038255 2.0438139e-08 4.2674037e-07 5.6216867e-07 -9.2759462e-07 -23.038255 0 Loop time of 1.32338 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0365561761 -23.0382549748 -23.0382549748 Force two-norm initial, final = 0.258549 9.69465e-09 Force max component initial, final = 0.237453 2.08078e-09 Final line search alpha, max atom move = 0.5 1.04039e-09 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0857 | 1.0857 | 1.0857 | 0.0 | 82.04 Neigh | 0.051467 | 0.051467 | 0.051467 | 0.0 | 3.89 Comm | 0.046695 | 0.046695 | 0.046695 | 0.0 | 3.53 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.07 Other | | 0.1384 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 1576125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576125 -23.016887 -23.016887 101.68594 42.518791 -25.432772 287.97181 -23.016887 0 1576200 -23.019374 -23.019374 -0.92019449 -0.38619385 -0.49552268 -1.878867 -23.019374 0 1576300 -23.019402 -23.019402 0.90243133 0.21226206 2.2284188 0.2666131 -23.019402 0 1576400 -23.019403 -23.019403 -0.36259452 0.042044814 -0.18278992 -0.94703845 -23.019403 0 1576500 -23.019403 -23.019403 0.37184844 0.45303947 0.30310988 0.35939598 -23.019403 0 1576600 -23.019403 -23.019403 -0.00060636 -0.0011209188 0.0016525909 -0.0023507521 -23.019403 0 1576700 -23.019403 -23.019403 -3.6335476e-07 -1.1677107e-05 -3.5719629e-06 1.4159005e-05 -23.019403 0 1576737 -23.019403 -23.019403 1.0843097e-05 1.5376038e-05 1.0607728e-05 6.5455273e-06 -23.019403 0 Loop time of 1.1511 on 1 procs for 612 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 = -23.0168865173 -23.0194030377 -23.0194030377 Force two-norm initial, final = 0.315966 2.05449e-08 Force max component initial, final = 0.297889 1.59156e-08 Final line search alpha, max atom move = 1 1.59156e-08 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93417 | 0.93417 | 0.93417 | 0.0 | 81.15 Neigh | 0.05545 | 0.05545 | 0.05545 | 0.0 | 4.82 Comm | 0.04072 | 0.04072 | 0.04072 | 0.0 | 3.54 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.07 Other | | 0.1199 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 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 : 1576737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576737 -22.996733 -22.996733 108.9287 27.1109 -15.774826 315.45002 -22.996733 0 1576800 -22.999573 -22.999573 -3.5672341 -6.9510727 -15.503373 11.752743 -22.999573 0 1576900 -22.999645 -22.999645 0.058550347 0.1538041 0.094788969 -0.072942026 -22.999645 0 1577000 -22.999646 -22.999646 0.0023953392 0.10542302 0.26572838 -0.36396538 -22.999646 0 1577100 -22.999646 -22.999646 0.021818138 0.019520409 0.0048206925 0.041113313 -22.999646 0 1577200 -22.999647 -22.999647 0.0227517 -0.011396884 0.051180624 0.02847136 -22.999647 0 1577300 -22.999647 -22.999647 0.045076911 0.015759826 0.086568214 0.032902691 -22.999647 0 1577400 -22.999647 -22.999647 0.0016782711 0.0034360773 0.0013503899 0.00024834621 -22.999647 0 1577492 -22.999647 -22.999647 3.2925842e-06 7.9001309e-06 3.078598e-05 -2.8808358e-05 -22.999647 0 Loop time of 1.39051 on 1 procs for 755 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9967326273 -22.9996465226 -22.9996465226 Force two-norm initial, final = 0.342749 2.84879e-07 Force max component initial, final = 0.326496 5.44679e-08 Final line search alpha, max atom move = 0.5 2.72339e-08 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1397 | 1.1397 | 1.1397 | 0.0 | 81.97 Neigh | 0.053113 | 0.053113 | 0.053113 | 0.0 | 3.82 Comm | 0.049092 | 0.049092 | 0.049092 | 0.0 | 3.53 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.07 Other | | 0.1474 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 1577492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577492 -22.977706 -22.977706 105.8732 11.675512 -9.0492533 314.99334 -22.977706 0 1577500 -22.979678 -22.979678 -87.614233 -136.89598 -120.59616 -5.3505625 -22.979678 0 1577600 -22.98052 -22.98052 0.047055204 4.6857784 2.7292089 -7.2738217 -22.98052 0 1577700 -22.980531 -22.980531 -0.62484265 -0.9472521 -0.25143035 -0.6758455 -22.980531 0 1577800 -22.980531 -22.980531 -0.12031587 -0.14935536 0.17063061 -0.38222286 -22.980531 0 1577900 -22.980531 -22.980531 0.0011619062 -0.0028197932 -0.0003725772 0.006678089 -22.980531 0 1578000 -22.980531 -22.980531 2.8549056e-05 -1.6590889e-05 0.00021389784 -0.00011165978 -22.980531 0 1578100 -22.980531 -22.980531 0.00015740633 0.00052582902 -0.00038751668 0.00033390666 -22.980531 0 1578198 -22.980531 -22.980531 -2.0102105e-08 1.9009791e-08 -2.0854687e-07 1.2923076e-07 -22.980531 0 Loop time of 1.29896 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9777064117 -22.9805309527 -22.9805309527 Force two-norm initial, final = 0.340834 1.3275e-08 Force max component initial, final = 0.326231 2.46032e-09 Final line search alpha, max atom move = 0.5 1.23016e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0673 | 1.0673 | 1.0673 | 0.0 | 82.16 Neigh | 0.043365 | 0.043365 | 0.043365 | 0.0 | 3.34 Comm | 0.046511 | 0.046511 | 0.046511 | 0.0 | 3.58 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.07 Other | | 0.1408 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 31 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 : 1578198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578198 -22.96044 -22.96044 98.204645 1.212125 -4.7485025 298.15031 -22.96044 0 1578200 -22.96062 -22.96062 9.1225594 37.021646 39.947551 -49.601519 -22.96062 0 1578300 -22.962928 -22.962928 3.985986 -0.26528224 9.7366157 2.4866244 -22.962928 0 1578400 -22.962931 -22.962931 -0.26781617 -0.20540507 -0.93863039 0.34058696 -22.962931 0 1578500 -22.962932 -22.962932 -0.34712738 -0.78544654 0.20831919 -0.46425479 -22.962932 0 1578600 -22.962932 -22.962932 -0.012356715 0.012241869 -0.016402526 -0.032909487 -22.962932 0 1578700 -22.962932 -22.962932 -0.0035266896 0.00057119502 0.0015853031 -0.012736567 -22.962932 0 1578800 -22.962932 -22.962932 -1.5717731e-05 -9.052609e-06 -4.5476551e-05 7.3759663e-06 -22.962932 0 1578900 -22.962932 -22.962932 -5.3234321e-07 1.169724e-06 -1.0579955e-07 -2.6609541e-06 -22.962932 0 1579000 -22.962932 -22.962932 1.3690681e-07 2.2961796e-07 5.1459499e-08 1.2964299e-07 -22.962932 0 1579100 -22.962932 -22.962932 -1.3280993e-08 -4.2012869e-08 1.5207826e-08 -1.3037938e-08 -22.962932 0 1579200 -22.962932 -22.962932 6.0374996e-09 -6.5469939e-10 -3.848769e-09 2.2615967e-08 -22.962932 0 1579246 -22.962932 -22.962932 4.0760961e-09 5.1351417e-09 2.5023703e-09 4.5907764e-09 -22.962932 0 Loop time of 1.95595 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 = -22.9604397311 -22.9629322363 -22.9629322363 Force two-norm initial, final = 0.322068 8.22672e-12 Force max component initial, final = 0.308984 5.32562e-12 Final line search alpha, max atom move = 1 5.32562e-12 Iterations, force evaluations = 1048 2095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6057 | 1.6057 | 1.6057 | 0.0 | 82.09 Neigh | 0.066765 | 0.066765 | 0.066765 | 0.0 | 3.41 Comm | 0.07021 | 0.07021 | 0.07021 | 0.0 | 3.59 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.02 Modify | 0.0013399 | 0.0013399 | 0.0013399 | 0.0 | 0.07 Other | | 0.2116 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 1579246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579246 -22.945224 -22.945224 89.299677 -2.8911027 -1.8084394 272.59857 -22.945224 0 1579300 -22.947182 -22.947182 -9.9954601 -20.061104 -2.2859575 -7.6393192 -22.947182 0 1579400 -22.947285 -22.947285 -0.90088992 -1.3361881 -0.9831156 -0.38336601 -22.947285 0 1579500 -22.947286 -22.947286 -0.23644063 -0.80169215 -0.47881673 0.57118699 -22.947286 0 1579600 -22.947286 -22.947286 0.087352933 0.067670669 -0.1389276 0.33331573 -22.947286 0 1579700 -22.947286 -22.947286 0.029074088 -0.055028056 -0.097612345 0.23986267 -22.947286 0 1579800 -22.947286 -22.947286 -0.0006553213 0.012721518 0.016376825 -0.031064306 -22.947286 0 1579900 -22.947286 -22.947286 -0.012351668 0.00276711 0.0042186076 -0.04404072 -22.947286 0 1580000 -22.947286 -22.947286 -0.012784356 -0.027540749 0.014984766 -0.025797086 -22.947286 0 1580100 -22.947286 -22.947286 0.0024581521 0.0070398518 0.0015631623 -0.0012285579 -22.947286 0 1580200 -22.947286 -22.947286 -0.00042722004 -0.00081302511 -0.00041175267 -5.6882326e-05 -22.947286 0 1580300 -22.947286 -22.947286 -4.1325226e-06 -8.1592655e-07 -6.7339942e-07 -1.0908242e-05 -22.947286 0 1580312 -22.947286 -22.947286 2.0288473e-08 -1.3654453e-06 -1.480173e-06 2.9064837e-06 -22.947286 0 Loop time of 1.9779 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 = linesearch alpha is zero Energy initial, next-to-last, final = -22.9452238575 -22.9472863719 -22.9472863719 Force two-norm initial, final = 0.294155 7.71031e-09 Force max component initial, final = 0.282678 3.01389e-09 Final line search alpha, max atom move = 0.5 1.50695e-09 Iterations, force evaluations = 1066 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6232 | 1.6232 | 1.6232 | 0.0 | 82.07 Neigh | 0.066146 | 0.066146 | 0.066146 | 0.0 | 3.34 Comm | 0.071231 | 0.071231 | 0.071231 | 0.0 | 3.60 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.02 Modify | 0.0013688 | 0.0013688 | 0.0013688 | 0.0 | 0.07 Other | | 0.2156 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59646 ave 59646 max 59646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59646 Ave neighs/atom = 514.19 Neighbor list builds = 51 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 : 1580312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580312 -22.932137 -22.932137 77.760881 -7.5733402 0.28458789 240.5714 -22.932137 0 1580400 -22.933739 -22.933739 0.32699326 0.84387292 -0.61510631 0.75221318 -22.933739 0 1580500 -22.933744 -22.933744 -0.59735941 -1.2380814 -0.83906706 0.28507027 -22.933744 0 1580600 -22.933744 -22.933744 -0.11168326 -0.04150834 -0.25243187 -0.041109569 -22.933744 0 1580700 -22.933744 -22.933744 0.00023186839 0.0071987623 0.0034306042 -0.0099337613 -22.933744 0 1580800 -22.933744 -22.933744 6.0710834e-05 4.838679e-05 3.9810861e-05 9.3934851e-05 -22.933744 0 1580900 -22.933744 -22.933744 -4.6256274e-07 -7.3265934e-07 -6.5538961e-07 3.6071637e-10 -22.933744 0 1581000 -22.933744 -22.933744 -1.5491304e-08 1.0083246e-08 -3.3323188e-08 -2.3233971e-08 -22.933744 0 1581059 -22.933744 -22.933744 7.3981979e-10 1.630836e-09 3.2216221e-10 2.6646112e-10 -22.933744 0 Loop time of 1.37494 on 1 procs for 747 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 = -22.9321368166 -22.9337440412 -22.9337440412 Force two-norm initial, final = 0.259525 4.90312e-12 Force max component initial, final = 0.249614 1.69315e-12 Final line search alpha, max atom move = 1 1.69315e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1287 | 1.1287 | 1.1287 | 0.0 | 82.09 Neigh | 0.045836 | 0.045836 | 0.045836 | 0.0 | 3.33 Comm | 0.049673 | 0.049673 | 0.049673 | 0.0 | 3.61 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.07 Other | | 0.1496 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59678 ave 59678 max 59678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59678 Ave neighs/atom = 514.466 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 : 1581059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581059 -22.921083 -22.921083 65.097997 -10.431047 0.092643519 205.63239 -22.921083 0 1581100 -22.922229 -22.922229 1.5884443 2.8722881 0.38792074 1.5051241 -22.922229 0 1581200 -22.922269 -22.922269 0.30951261 1.3330431 0.64355672 -1.048062 -22.922269 0 1581300 -22.92227 -22.92227 0.52645981 1.4591251 0.29735463 -0.17710024 -22.92227 0 1581400 -22.92227 -22.92227 -0.21808675 -0.37486294 -0.24854583 -0.030851484 -22.92227 0 1581500 -22.922271 -22.922271 -0.0071707765 0.034399056 0.0083813299 -0.064292716 -22.922271 0 1581600 -22.922271 -22.922271 -0.0051662854 -0.035582735 0.0083750424 0.011708836 -22.922271 0 1581638 -22.922271 -22.922271 -0.00037889534 0.0011712272 0.00039354127 -0.0027014545 -22.922271 0 Loop time of 1.06245 on 1 procs for 579 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 = -22.9210827256 -22.9222705972 -22.9222705972 Force two-norm initial, final = 0.221945 4.22962e-06 Force max component initial, final = 0.213475 2.80448e-06 Final line search alpha, max atom move = 1 2.80448e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88238 | 0.88238 | 0.88238 | 0.0 | 83.05 Neigh | 0.027807 | 0.027807 | 0.027807 | 0.0 | 2.62 Comm | 0.036936 | 0.036936 | 0.036936 | 0.0 | 3.48 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.07 Other | | 0.1144 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59556 ave 59556 max 59556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59556 Ave neighs/atom = 513.414 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 : 1581638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581638 -22.911934 -22.911934 53.764817 -10.773337 0.47421665 171.59357 -22.911934 0 1581700 -22.91276 -22.91276 -2.3383016 -2.9051592 -1.0735952 -3.0361505 -22.91276 0 1581800 -22.912767 -22.912767 0.73246485 0.3962009 1.4030576 0.39813608 -22.912767 0 1581900 -22.912769 -22.912769 0.11221582 -0.64874283 -0.0037528013 0.98914308 -22.912769 0 1582000 -22.91277 -22.91277 -0.010961233 0.10980811 -0.091722512 -0.050969297 -22.91277 0 1582100 -22.91277 -22.91277 -0.029677288 -0.0030092826 -0.048877646 -0.037144936 -22.91277 0 1582200 -22.91277 -22.91277 0.0045361987 0.0080764485 -0.001035378 0.0065675256 -22.91277 0 1582300 -22.91277 -22.91277 -0.00085525039 0.0015858748 -0.00065858463 -0.0034930413 -22.91277 0 1582370 -22.91277 -22.91277 -3.7226115e-05 -3.8171158e-05 -3.4791012e-05 -3.8716175e-05 -22.91277 0 Loop time of 1.36605 on 1 procs for 732 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 = -22.9119344163 -22.9127700093 -22.9127700093 Force two-norm initial, final = 0.185256 1.69226e-07 Force max component initial, final = 0.178221 4.02116e-08 Final line search alpha, max atom move = 0.5 2.01058e-08 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1255 | 1.1255 | 1.1255 | 0.0 | 82.39 Neigh | 0.043742 | 0.043742 | 0.043742 | 0.0 | 3.20 Comm | 0.04857 | 0.04857 | 0.04857 | 0.0 | 3.56 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.07 Other | | 0.1471 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59556 ave 59556 max 59556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59556 Ave neighs/atom = 513.414 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 : 1582370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582370 -22.904594 -22.904594 41.913521 -11.773942 -0.27950531 137.79401 -22.904594 0 1582400 -22.905097 -22.905097 -5.5979878 -5.7492272 -1.8805027 -9.1642334 -22.905097 0 1582500 -22.905141 -22.905141 0.62044869 0.57345281 0.50317839 0.78471488 -22.905141 0 1582600 -22.905141 -22.905141 0.14312537 0.082819029 0.42667721 -0.08012013 -22.905141 0 1582700 -22.905141 -22.905141 -0.12896015 -0.096328629 -0.1502291 -0.14032273 -22.905141 0 1582800 -22.905141 -22.905141 0.0015312034 0.0057662952 -0.00055142662 -0.00062125849 -22.905141 0 1582900 -22.905141 -22.905141 2.4766793e-07 2.1290363e-07 1.127416e-06 -5.973158e-07 -22.905141 0 1583000 -22.905141 -22.905141 -5.5212185e-09 -1.0784637e-08 -8.4924629e-09 2.7134445e-09 -22.905141 0 1583030 -22.905141 -22.905141 -3.8611316e-09 -4.14737e-09 -1.7186455e-09 -5.7173793e-09 -22.905141 0 Loop time of 1.21022 on 1 procs for 660 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 = -22.9045936563 -22.9051411597 -22.9051411597 Force two-norm initial, final = 0.148982 7.86814e-12 Force max component initial, final = 0.143173 5.94056e-12 Final line search alpha, max atom move = 1 5.94056e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.005 | 1.005 | 1.005 | 0.0 | 83.04 Neigh | 0.030805 | 0.030805 | 0.030805 | 0.0 | 2.55 Comm | 0.042951 | 0.042951 | 0.042951 | 0.0 | 3.55 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.07 Other | | 0.1304 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59620 ave 59620 max 59620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59620 Ave neighs/atom = 513.966 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583030 -22.898956 -22.898956 32.471007 -8.7202133 -0.15474784 106.28798 -22.898956 0 1583100 -22.89928 -22.89928 0.98170807 0.66312832 1.486526 0.79546987 -22.89928 0 1583200 -22.899285 -22.899285 -0.0094693069 0.03007671 -0.0091961324 -0.049288498 -22.899285 0 1583300 -22.899285 -22.899285 0.0027093722 0.0091135326 0.00053522607 -0.0015206422 -22.899285 0 1583400 -22.899285 -22.899285 -0.00014816844 -0.00024920448 -0.00029255776 9.7256925e-05 -22.899285 0 1583500 -22.899285 -22.899285 -5.424678e-05 -6.2449863e-05 -6.7595452e-05 -3.2695027e-05 -22.899285 0 1583600 -22.899285 -22.899285 -0.00014923835 -3.2801957e-05 4.390424e-05 -0.00045881735 -22.899285 0 1583651 -22.899285 -22.899285 -7.1969604e-06 -7.5180634e-06 -7.1719564e-06 -6.9008615e-06 -22.899285 0 Loop time of 1.15428 on 1 procs for 621 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 = -22.8989555686 -22.8992847155 -22.8992847155 Force two-norm initial, final = 0.114841 1.61036e-08 Force max component initial, final = 0.110472 7.81619e-09 Final line search alpha, max atom move = 1 7.81619e-09 Iterations, force evaluations = 621 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96277 | 0.96277 | 0.96277 | 0.0 | 83.41 Neigh | 0.023689 | 0.023689 | 0.023689 | 0.0 | 2.05 Comm | 0.040494 | 0.040494 | 0.040494 | 0.0 | 3.51 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.07 Other | | 0.1264 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59540 ave 59540 max 59540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59540 Ave neighs/atom = 513.276 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 : 1583651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583651 -22.894932 -22.894932 23.244713 -6.3062054 0.88664166 75.153702 -22.894932 0 1583700 -22.895097 -22.895097 -1.6745108 -3.7728183 0.62985022 -1.8805643 -22.895097 0 1583800 -22.895101 -22.895101 0.037316163 0.057242942 0.062100533 -0.0073949854 -22.895101 0 1583900 -22.895101 -22.895101 0.020090344 0.025309718 0.024640199 0.010321114 -22.895101 0 1584000 -22.895101 -22.895101 0.0025473351 0.0028175068 0.0030180625 0.001806436 -22.895101 0 1584100 -22.895101 -22.895101 -5.641591e-05 -0.00015821464 0.00024124557 -0.00025227866 -22.895101 0 1584200 -22.895101 -22.895101 1.3801227e-06 -1.0552183e-06 2.2731952e-06 2.9223913e-06 -22.895101 0 1584300 -22.895101 -22.895101 -5.2223335e-08 2.3920963e-08 2.6718927e-08 -2.073099e-07 -22.895101 0 1584400 -22.895101 -22.895101 -2.1466347e-09 -2.5996761e-10 -3.3779517e-09 -2.8019848e-09 -22.895101 0 1584419 -22.895101 -22.895101 -3.3201732e-09 -8.6677352e-09 3.2714882e-09 -4.5642725e-09 -22.895101 0 Loop time of 1.36887 on 1 procs for 768 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 = -22.8949320143 -22.8951014511 -22.8951014511 Force two-norm initial, final = 0.0812354 1.15866e-11 Force max component initial, final = 0.0781323 9.01307e-12 Final line search alpha, max atom move = 1 9.01307e-12 Iterations, force evaluations = 768 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1564 | 1.1564 | 1.1564 | 0.0 | 84.47 Neigh | 0.010134 | 0.010134 | 0.010134 | 0.0 | 0.74 Comm | 0.048928 | 0.048928 | 0.048928 | 0.0 | 3.57 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.07 Other | | 0.1523 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59524 ave 59524 max 59524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59524 Ave neighs/atom = 513.138 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 : 1584419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584419 -22.892489 -22.892489 13.185302 -5.005708 0.15280618 44.408806 -22.892489 0 1584500 -22.892551 -22.892551 0.093670179 0.095079076 0.18576817 0.00016329051 -22.892551 0 1584600 -22.892551 -22.892551 0.034923003 -0.13552525 0.19573826 0.044555991 -22.892551 0 1584700 -22.892551 -22.892551 0.0011284806 0.0030922269 -0.001484641 0.001777856 -22.892551 0 1584800 -22.892551 -22.892551 -0.00079238845 -0.0015093197 -0.001894422 0.0010265763 -22.892551 0 1584802 -22.892551 -22.892551 3.0373023e-06 7.5634404e-06 6.7167911e-05 -6.5619445e-05 -22.892551 0 Loop time of 0.690984 on 1 procs for 383 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 = -22.8924888979 -22.8925509885 -22.8925509885 Force two-norm initial, final = 0.0482076 2.599e-07 Force max component initial, final = 0.0461776 6.98499e-08 Final line search alpha, max atom move = 1 6.98499e-08 Iterations, force evaluations = 383 765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58129 | 0.58129 | 0.58129 | 0.0 | 84.13 Neigh | 0.0082507 | 0.0082507 | 0.0082507 | 0.0 | 1.19 Comm | 0.024383 | 0.024383 | 0.024383 | 0.0 | 3.53 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.07 Other | | 0.07645 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 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 : 1584802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584802 -22.891558 -22.891558 6.07619 0.0065773921 0.2033322 18.01866 -22.891558 0 1584900 -22.891568 -22.891568 0.12211614 0.22511461 0.046196816 0.095036985 -22.891568 0 1585000 -22.891568 -22.891568 -0.0010840966 -0.010433877 0.0078407234 -0.00065913573 -22.891568 0 1585100 -22.891568 -22.891568 -0.035394866 -0.054870671 -0.029920652 -0.021393273 -22.891568 0 1585200 -22.891568 -22.891568 0.0075670879 0.0083217014 0.0050767906 0.0093027717 -22.891568 0 1585300 -22.891568 -22.891568 0.00037009065 0.00055690517 0.00093377277 -0.000380406 -22.891568 0 1585400 -22.891568 -22.891568 -1.1486606e-05 -0.00014626625 -1.1777556e-06 0.00011298419 -22.891568 0 1585500 -22.891568 -22.891568 -1.0990214e-05 -3.6639621e-06 -1.4966628e-05 -1.4340052e-05 -22.891568 0 1585516 -22.891568 -22.891568 3.9485755e-08 -6.5252592e-08 7.2046072e-08 1.1166378e-07 -22.891568 0 Loop time of 1.23111 on 1 procs for 714 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.8915583253 -22.8915680069 -22.8915680069 Force two-norm initial, final = 0.0193757 9.90552e-09 Force max component initial, final = 0.0187384 2.01035e-09 Final line search alpha, max atom move = 0.5 1.00517e-09 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.041 | 1.041 | 1.041 | 0.0 | 84.56 Neigh | 0.0056775 | 0.0056775 | 0.0056775 | 0.0 | 0.46 Comm | 0.044025 | 0.044025 | 0.044025 | 0.0 | 3.58 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.07 Other | | 0.1393 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59541 ave 59541 max 59541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59541 Ave neighs/atom = 513.284 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585516 -22.892137 -22.892137 -3.8143393 0.20959249 -1.0011459 -10.651465 -22.892137 0 1585600 -22.89214 -22.89214 0.0072129696 0.0028748729 0.0020536212 0.016710415 -22.89214 0 1585700 -22.89214 -22.89214 -0.003138463 0.0079945555 -0.0065806868 -0.010829258 -22.89214 0 1585800 -22.89214 -22.89214 6.1273023e-05 -4.4728496e-05 8.28022e-05 0.00014574537 -22.89214 0 1585879 -22.89214 -22.89214 -2.6173543e-08 -2.1308972e-08 -9.7881479e-09 -4.7423508e-08 -22.89214 0 Loop time of 0.651106 on 1 procs for 363 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.8921367155 -22.8921401057 -22.8921401057 Force two-norm initial, final = 0.0114919 7.85605e-09 Force max component initial, final = 0.0110775 1.77199e-09 Final line search alpha, max atom move = 0.5 8.85995e-10 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55119 | 0.55119 | 0.55119 | 0.0 | 84.65 Neigh | 0.0028148 | 0.0028148 | 0.0028148 | 0.0 | 0.43 Comm | 0.023021 | 0.023021 | 0.023021 | 0.0 | 3.54 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.07 Other | | 0.07353 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585879 -22.894232 -22.894232 -12.082571 3.0146494 -1.6489472 -37.613415 -22.894232 0 1585900 -22.894272 -22.894272 0.47104388 -0.073400579 0.88865225 0.59787996 -22.894272 0 1586000 -22.894276 -22.894276 -0.18234103 0.047875095 -0.39554959 -0.19934858 -22.894276 0 1586100 -22.894276 -22.894276 -0.007655109 -0.0074252218 0.0057892302 -0.021329336 -22.894276 0 1586200 -22.894276 -22.894276 -0.0021558862 -0.0032711563 -0.00076992555 -0.0024265767 -22.894276 0 1586300 -22.894276 -22.894276 0.00051894634 -0.00085912844 0.0018905978 0.00052536972 -22.894276 0 1586400 -22.894276 -22.894276 -0.00016161832 -3.2803062e-05 0.00025437373 -0.00070642562 -22.894276 0 1586500 -22.894276 -22.894276 -5.3841138e-06 0.0003024265 -0.00030605421 -1.2524623e-05 -22.894276 0 1586585 -22.894276 -22.894276 -1.3776382e-08 -3.6466633e-07 8.7228943e-07 -5.4895224e-07 -22.894276 0 Loop time of 1.2114 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.8942320752 -22.8942764681 -22.8942764681 Force two-norm initial, final = 0.040631 2.89807e-08 Force max component initial, final = 0.0391165 6.06706e-09 Final line search alpha, max atom move = 0.5 3.03353e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0263 | 1.0263 | 1.0263 | 0.0 | 84.72 Neigh | 0.0059047 | 0.0059047 | 0.0059047 | 0.0 | 0.49 Comm | 0.042857 | 0.042857 | 0.042857 | 0.0 | 3.54 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.07 Other | | 0.1353 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59477 ave 59477 max 59477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59477 Ave neighs/atom = 512.733 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 : 1586585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586585 -22.897896 -22.897896 -19.031721 5.4008673 -0.4149414 -62.081088 -22.897896 0 1586600 -22.898005 -22.898005 4.4885536 3.8858273 0.72346516 8.8563684 -22.898005 0 1586700 -22.898025 -22.898025 0.17992351 0.12881167 -0.15037927 0.56133815 -22.898025 0 1586800 -22.898025 -22.898025 0.06336376 0.050615285 0.034044742 0.10543125 -22.898025 0 1586900 -22.898025 -22.898025 0.082653224 0.095605825 0.076962094 0.075391753 -22.898025 0 1587000 -22.898025 -22.898025 -0.0031988284 -0.0015244594 -0.0058622888 -0.0022097369 -22.898025 0 1587069 -22.898025 -22.898025 0.00023351427 0.00034630289 0.00047914081 -0.00012490088 -22.898025 0 Loop time of 0.872842 on 1 procs for 484 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 = -22.8978959573 -22.8980247716 -22.8980247716 Force two-norm initial, final = 0.0671891 6.40588e-07 Force max component initial, final = 0.0645555 4.98165e-07 Final line search alpha, max atom move = 1 4.98165e-07 Iterations, force evaluations = 484 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72873 | 0.72873 | 0.72873 | 0.0 | 83.49 Neigh | 0.015416 | 0.015416 | 0.015416 | 0.0 | 1.77 Comm | 0.030909 | 0.030909 | 0.030909 | 0.0 | 3.54 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.07 Other | | 0.09705 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59493 ave 59493 max 59493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59493 Ave neighs/atom = 512.871 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 : 1587069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587069 -22.903171 -22.903171 -27.723772 6.980266 -0.51040763 -89.641174 -22.903171 0 1587100 -22.903413 -22.903413 1.6988524 7.3666145 -14.151198 11.881141 -22.903413 0 1587200 -22.903436 -22.903436 -0.018800757 0.9591268 -0.64809445 -0.36743462 -22.903436 0 1587300 -22.903437 -22.903437 -0.21655111 -0.63758282 0.3207448 -0.33281531 -22.903437 0 1587400 -22.903437 -22.903437 0.053710162 0.026185698 0.080245199 0.054699591 -22.903437 0 1587500 -22.903437 -22.903437 0.00049236439 0.0032860795 -0.002101451 0.0002924647 -22.903437 0 1587555 -22.903437 -22.903437 -0.00011643545 -0.00036130849 7.1438691e-05 -5.9436566e-05 -22.903437 0 Loop time of 0.900244 on 1 procs for 486 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 = -22.9031712235 -22.9034366154 -22.9034366154 Force two-norm initial, final = 0.096808 3.88856e-07 Force max component initial, final = 0.0931987 3.75551e-07 Final line search alpha, max atom move = 1 3.75551e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74345 | 0.74345 | 0.74345 | 0.0 | 82.58 Neigh | 0.025318 | 0.025318 | 0.025318 | 0.0 | 2.81 Comm | 0.032061 | 0.032061 | 0.032061 | 0.0 | 3.56 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.07 Other | | 0.09861 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59445 ave 59445 max 59445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59445 Ave neighs/atom = 512.457 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 : 1587555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587555 -22.910137 -22.910137 -35.560131 8.5062326 0.14159819 -115.32822 -22.910137 0 1587600 -22.910562 -22.910562 -9.3960569 -10.413543 -1.8297548 -15.944873 -22.910562 0 1587700 -22.910585 -22.910585 -0.022599544 -0.084155398 -0.027383393 0.043740159 -22.910585 0 1587800 -22.910585 -22.910585 -0.075738879 -0.10217848 -0.066305722 -0.058732432 -22.910585 0 1587900 -22.910585 -22.910585 -0.0097270061 -0.010525721 -0.016896334 -0.0017589629 -22.910585 0 1587932 -22.910585 -22.910585 -0.00029543822 0.0032985712 -0.0042019547 1.7068876e-05 -22.910585 0 Loop time of 0.67889 on 1 procs for 377 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 = -22.9101367478 -22.910585456 -22.910585456 Force two-norm initial, final = 0.124531 9.77664e-06 Force max component initial, final = 0.119877 4.36647e-06 Final line search alpha, max atom move = 1 4.36647e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55315 | 0.55315 | 0.55315 | 0.0 | 81.48 Neigh | 0.028536 | 0.028536 | 0.028536 | 0.0 | 4.20 Comm | 0.024286 | 0.024286 | 0.024286 | 0.0 | 3.58 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.07 Other | | 0.07234 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59461 ave 59461 max 59461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59461 Ave neighs/atom = 512.595 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 : 1587932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587932 -22.91889 -22.91889 -43.481027 9.8103422 0.098523125 -140.35195 -22.91889 0 1588000 -22.919558 -22.919558 -1.947161 -1.8713859 -2.1816877 -1.7884095 -22.919558 0 1588100 -22.919568 -22.919568 0.81042728 0.74519607 0.86955959 0.81652619 -22.919568 0 1588200 -22.919571 -22.919571 0.007130815 -0.25295014 0.50290728 -0.22856469 -22.919571 0 1588300 -22.919572 -22.919572 0.0065911174 -0.037894495 0.013250037 0.04441781 -22.919572 0 1588400 -22.919572 -22.919572 0.0047579338 0.0066109864 0.019290674 -0.011627859 -22.919572 0 1588500 -22.919572 -22.919572 0.00077314083 -0.00060132481 -0.0011525754 0.0040733227 -22.919572 0 1588600 -22.919572 -22.919572 0.0011054111 0.00019737075 0.0011241749 0.0019946876 -22.919572 0 1588638 -22.919572 -22.919572 -1.0516473e-06 -9.4903753e-08 -1.947613e-06 -1.1124253e-06 -22.919572 0 Loop time of 1.29927 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.9188897812 -22.9195715246 -22.9195715246 Force two-norm initial, final = 0.151572 1.0658e-07 Force max component initial, final = 0.145843 2.32688e-08 Final line search alpha, max atom move = 0.5 1.16344e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0834 | 1.0834 | 1.0834 | 0.0 | 83.38 Neigh | 0.025916 | 0.025916 | 0.025916 | 0.0 | 1.99 Comm | 0.046058 | 0.046058 | 0.046058 | 0.0 | 3.54 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.07 Other | | 0.1428 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59493 ave 59493 max 59493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59493 Ave neighs/atom = 512.871 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 : 1588638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588638 -22.929547 -22.929547 -51.856833 9.4923161 0.29666756 -165.35948 -22.929547 0 1588700 -22.930497 -22.930497 -2.308661 -4.9918714 -2.9328717 0.99875992 -22.930497 0 1588800 -22.930514 -22.930514 0.52004577 0.78329738 -0.49115559 1.2679955 -22.930514 0 1588900 -22.930514 -22.930514 0.28113337 1.0687909 0.18110324 -0.40649406 -22.930514 0 1589000 -22.930515 -22.930515 0.022069211 -0.15310459 0.17640628 0.042905942 -22.930515 0 1589100 -22.930515 -22.930515 0.00017457044 0.0020388592 -0.0022599621 0.00074481418 -22.930515 0 1589200 -22.930515 -22.930515 -9.4508834e-06 -2.1204823e-05 3.9495566e-05 -4.6643394e-05 -22.930515 0 1589285 -22.930515 -22.930515 4.6623396e-06 6.4956465e-06 4.0850377e-06 3.4063345e-06 -22.930515 0 Loop time of 1.18222 on 1 procs for 647 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 = -22.929547201 -22.9305146237 -22.9305146237 Force two-norm initial, final = 0.17849 9.63176e-09 Force max component initial, final = 0.171763 6.74387e-09 Final line search alpha, max atom move = 1 6.74387e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96591 | 0.96591 | 0.96591 | 0.0 | 81.70 Neigh | 0.042507 | 0.042507 | 0.042507 | 0.0 | 3.60 Comm | 0.043163 | 0.043163 | 0.043163 | 0.0 | 3.65 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.07 Other | | 0.1296 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 1589285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589285 -22.942194 -22.942194 -60.896653 7.0334266 0.157253 -189.88064 -22.942194 0 1589300 -22.943263 -22.943263 57.343882 61.777637 52.064617 58.189391 -22.943263 0 1589400 -22.943493 -22.943493 1.2122925 2.570697 -0.51273989 1.5789204 -22.943493 0 1589500 -22.943497 -22.943497 0.10223289 0.09867183 0.098654894 0.10937196 -22.943497 0 1589600 -22.943497 -22.943497 0.061705897 0.097065886 0.086465929 0.0015858758 -22.943497 0 1589700 -22.943497 -22.943497 -0.017997017 0.019632165 -0.0089795129 -0.064643703 -22.943497 0 1589800 -22.943497 -22.943497 -0.0047670363 -0.0089196067 -0.010710691 0.0053291894 -22.943497 0 1589900 -22.943497 -22.943497 -0.007301913 -0.014662278 -0.013350595 0.0061071341 -22.943497 0 1590000 -22.943497 -22.943497 -0.0036130928 -0.0015419127 -0.0018041647 -0.0074932009 -22.943497 0 1590045 -22.943497 -22.943497 -9.442739e-05 -0.0001095797 -8.9540566e-05 -8.4161903e-05 -22.943497 0 Loop time of 1.38019 on 1 procs for 760 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 = -22.9421938169 -22.9434967745 -22.9434967745 Force two-norm initial, final = 0.204815 8.06927e-07 Force max component initial, final = 0.197147 1.7024e-07 Final line search alpha, max atom move = 1 1.7024e-07 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1349 | 1.1349 | 1.1349 | 0.0 | 82.23 Neigh | 0.043113 | 0.043113 | 0.043113 | 0.0 | 3.12 Comm | 0.049649 | 0.049649 | 0.049649 | 0.0 | 3.60 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.07 Other | | 0.1513 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 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 : 1590045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590045 -22.956894 -22.956894 -69.887396 3.7860751 0.61694019 -214.0652 -22.956894 0 1590100 -22.958503 -22.958503 5.7691128 8.9322346 7.4182951 0.95680874 -22.958503 0 1590200 -22.958567 -22.958567 0.43298624 1.106535 -1.9058869 2.0983106 -22.958567 0 1590300 -22.95857 -22.95857 0.76530411 0.76823426 1.2150499 0.31262813 -22.95857 0 1590400 -22.95857 -22.95857 -0.34133193 -0.36990114 -0.31495938 -0.33913526 -22.95857 0 1590500 -22.95857 -22.95857 0.023741733 0.028953013 0.020756576 0.021515612 -22.95857 0 1590600 -22.95857 -22.95857 1.2013234e-05 -7.8408235e-05 7.7575481e-05 3.6872457e-05 -22.95857 0 1590700 -22.95857 -22.95857 4.2875825e-08 -5.5445824e-07 4.5097295e-07 2.3211277e-07 -22.95857 0 1590800 -22.95857 -22.95857 -4.6939587e-08 1.1429055e-08 2.3162403e-07 -3.8387184e-07 -22.95857 0 1590900 -22.95857 -22.95857 -1.1112218e-09 1.125532e-09 -1.9600276e-09 -2.4991697e-09 -22.95857 0 1590932 -22.95857 -22.95857 -5.3216498e-11 6.8465193e-11 2.5640118e-10 -4.8451587e-10 -22.95857 0 Loop time of 1.61263 on 1 procs for 887 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 = -22.9568942623 -22.9585700575 -22.9585700575 Force two-norm initial, final = 0.230752 7.68722e-13 Force max component initial, final = 0.222143 5.0281e-13 Final line search alpha, max atom move = 1 5.0281e-13 Iterations, force evaluations = 887 1773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3262 | 1.3262 | 1.3262 | 0.0 | 82.24 Neigh | 0.049756 | 0.049756 | 0.049756 | 0.0 | 3.09 Comm | 0.058293 | 0.058293 | 0.058293 | 0.0 | 3.61 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.02 Modify | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.07 Other | | 0.1771 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 1590932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590932 -22.973607 -22.973607 -77.102081 -1.674774 2.1727727 -231.80424 -22.973607 0 1591000 -22.975597 -22.975597 -0.096051534 -0.57190307 2.2556018 -1.9718534 -22.975597 0 1591100 -22.975638 -22.975638 0.20120295 -0.14538481 0.82554298 -0.076549312 -22.975638 0 1591200 -22.975641 -22.975641 -0.046306299 -0.41097466 0.10587632 0.16617945 -22.975641 0 1591300 -22.975642 -22.975642 0.089184284 0.033753354 0.13765239 0.096147107 -22.975642 0 1591400 -22.975642 -22.975642 0.036640213 -0.02751587 0.062309039 0.07512747 -22.975642 0 1591500 -22.975642 -22.975642 0.0056828833 -0.012681233 0.0011709186 0.028558965 -22.975642 0 1591600 -22.975642 -22.975642 0.0024776008 0.0014846395 0.0021409547 0.0038072081 -22.975642 0 1591612 -22.975642 -22.975642 0.0054334891 -0.0056741539 0.0031310726 0.018843549 -22.975642 0 Loop time of 1.26584 on 1 procs for 680 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 = -22.9736066025 -22.9756415849 -22.9756415849 Force two-norm initial, final = 0.250102 2.14566e-05 Force max component initial, final = 0.240414 1.95441e-05 Final line search alpha, max atom move = 1 1.95441e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0128 | 1.0128 | 1.0128 | 0.0 | 80.01 Neigh | 0.070558 | 0.070558 | 0.070558 | 0.0 | 5.57 Comm | 0.046189 | 0.046189 | 0.046189 | 0.0 | 3.65 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.07 Other | | 0.1353 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 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 : 1591612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591612 -22.992051 -22.992051 -82.163882 -7.6931261 5.672024 -244.47054 -22.992051 0 1591700 -22.994356 -22.994356 1.0754203 -2.1380959 17.539212 -12.174855 -22.994356 0 1591800 -22.994375 -22.994375 0.33796716 0.51675491 0.62885173 -0.13170517 -22.994375 0 1591900 -22.994376 -22.994376 -0.13298897 -0.16508973 0.00057478225 -0.23445196 -22.994376 0 1592000 -22.994376 -22.994376 -0.037626085 -0.15409563 -0.32960629 0.37082366 -22.994376 0 1592100 -22.994376 -22.994376 -0.00023863951 -0.002920673 0.0032258899 -0.0010211354 -22.994376 0 1592200 -22.994376 -22.994376 4.8656057e-05 0.00014382754 -1.4204743e-05 1.6345371e-05 -22.994376 0 1592300 -22.994376 -22.994376 4.9897042e-08 1.2140367e-07 -1.2459969e-07 1.5288715e-07 -22.994376 0 1592400 -22.994376 -22.994376 -5.9566465e-10 -1.5048854e-09 -1.4430589e-09 1.1609503e-09 -22.994376 0 1592500 -22.994376 -22.994376 -1.482451e-09 -4.5520743e-09 -1.4779085e-09 1.5826297e-09 -22.994376 0 1592532 -22.994376 -22.994376 2.5466671e-10 -3.83739e-09 2.0763891e-09 2.525001e-09 -22.994376 0 Loop time of 1.67023 on 1 procs for 920 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 = -22.9920511528 -22.9943761884 -22.9943761884 Force two-norm initial, final = 0.264142 5.27197e-12 Force max component initial, final = 0.253394 3.97447e-12 Final line search alpha, max atom move = 1 3.97447e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3613 | 1.3613 | 1.3613 | 0.0 | 81.51 Neigh | 0.067414 | 0.067414 | 0.067414 | 0.0 | 4.04 Comm | 0.060025 | 0.060025 | 0.060025 | 0.0 | 3.59 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.02 Modify | 0.0011728 | 0.0011728 | 0.0011728 | 0.0 | 0.07 Other | | 0.18 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 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 : 1592532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592532 -23.01156 -23.01156 -84.871763 -17.227385 10.331435 -247.71934 -23.01156 0 1592600 -23.013921 -23.013921 -3.1603377 14.682845 -27.393523 3.2296643 -23.013921 0 1592700 -23.014004 -23.014004 0.62787745 1.056392 -0.99455177 1.8217922 -23.014004 0 1592800 -23.014005 -23.014005 0.20487836 -0.90328 0.35587635 1.1620387 -23.014005 0 1592900 -23.014005 -23.014005 -0.0018089882 0.46112457 -0.12086657 -0.34568496 -23.014005 0 1593000 -23.014005 -23.014005 -0.0096448312 -0.014390532 -0.0032667932 -0.011277168 -23.014005 0 1593100 -23.014005 -23.014005 1.2811693e-05 7.9057997e-05 2.4508688e-05 -6.5131607e-05 -23.014005 0 1593200 -23.014005 -23.014005 7.9220698e-07 -1.210699e-06 5.1179775e-07 3.0755222e-06 -23.014005 0 1593300 -23.014005 -23.014005 -1.5314018e-07 2.9129924e-07 1.2194924e-07 -8.7266903e-07 -23.014005 0 1593400 -23.014005 -23.014005 -2.0978002e-08 -1.2615405e-08 -5.4426124e-08 4.1075246e-09 -23.014005 0 1593500 -23.014005 -23.014005 -2.2884271e-10 -1.5398431e-08 1.8743363e-09 1.2837567e-08 -23.014005 0 1593503 -23.014005 -23.014005 -1.8520891e-09 -5.4373364e-09 -3.9214787e-09 3.8025478e-09 -23.014005 0 Loop time of 1.78645 on 1 procs for 971 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 = -23.0115598189 -23.014005456 -23.014005456 Force two-norm initial, final = 0.268479 8.93643e-12 Force max component initial, final = 0.256598 5.62796e-12 Final line search alpha, max atom move = 1 5.62796e-12 Iterations, force evaluations = 971 1941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4531 | 1.4531 | 1.4531 | 0.0 | 81.34 Neigh | 0.076007 | 0.076007 | 0.076007 | 0.0 | 4.25 Comm | 0.064528 | 0.064528 | 0.064528 | 0.0 | 3.61 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.02 Modify | 0.0012164 | 0.0012164 | 0.0012164 | 0.0 | 0.07 Other | | 0.1913 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59850 ave 59850 max 59850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59850 Ave neighs/atom = 515.948 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 : 1593503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593503 -23.030931 -23.030931 -82.513178 -29.105294 17.501139 -235.93538 -23.030931 0 1593600 -23.033167 -23.033167 -1.9585044 -2.7893476 0.6845415 -3.770707 -23.033167 0 1593700 -23.033192 -23.033192 -0.27388153 0.23919746 -1.0088155 -0.052026568 -23.033192 0 1593800 -23.033192 -23.033192 -0.019929108 0.0046897766 -0.033571697 -0.030905403 -23.033192 0 1593900 -23.033192 -23.033192 -1.069578e-05 -1.166017e-05 -1.0018767e-05 -1.0408403e-05 -23.033192 0 1594000 -23.033192 -23.033192 4.7750872e-06 1.1491745e-05 4.4660471e-06 -1.6325305e-06 -23.033192 0 1594100 -23.033192 -23.033192 2.4171212e-06 7.7165966e-06 -4.4756728e-06 4.0104397e-06 -23.033192 0 1594106 -23.033192 -23.033192 1.8511006e-05 -8.0990459e-06 2.7564046e-05 3.6068017e-05 -23.033192 0 Loop time of 1.09531 on 1 procs for 603 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 = -23.0309314181 -23.0331922115 -23.0331922115 Force two-norm initial, final = 0.257575 4.85481e-08 Force max component initial, final = 0.244236 3.73413e-08 Final line search alpha, max atom move = 1 3.73413e-08 Iterations, force evaluations = 603 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89507 | 0.89507 | 0.89507 | 0.0 | 81.72 Neigh | 0.04215 | 0.04215 | 0.04215 | 0.0 | 3.85 Comm | 0.039329 | 0.039329 | 0.039329 | 0.0 | 3.59 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.07 Other | | 0.1179 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59834 ave 59834 max 59834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59834 Ave neighs/atom = 515.81 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 : 1594106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594106 -23.048245 -23.048245 -73.993688 -42.683157 27.34109 -206.639 -23.048245 0 1594200 -23.049938 -23.049938 -5.4533899 -11.937704 1.4975893 -5.9200551 -23.049938 0 1594300 -23.049946 -23.049946 0.27327071 0.15014793 1.1480344 -0.47837024 -23.049946 0 1594400 -23.049947 -23.049947 -0.30388231 -0.12211131 -0.57636404 -0.21317158 -23.049947 0 1594500 -23.049948 -23.049948 0.052059464 0.024011952 0.10453192 0.027634521 -23.049948 0 1594600 -23.049948 -23.049948 -0.0027204629 -0.031438597 0.029718852 -0.0064416442 -23.049948 0 1594700 -23.049948 -23.049948 -0.00070722689 -0.0041286621 -0.0018472534 0.0038542347 -23.049948 0 1594800 -23.049948 -23.049948 -0.00021157771 -0.0012204603 0.00075889098 -0.00017316376 -23.049948 0 1594823 -23.049948 -23.049948 2.0577505e-06 0.00013960196 0.00014956794 -0.00028299665 -23.049948 0 Loop time of 1.31897 on 1 procs for 717 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0482452406 -23.04994758 -23.04994758 Force two-norm initial, final = 0.229459 5.95246e-07 Force max component initial, final = 0.213784 2.92819e-07 Final line search alpha, max atom move = 0.5 1.46409e-07 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.089 | 1.089 | 1.089 | 0.0 | 82.57 Neigh | 0.037848 | 0.037848 | 0.037848 | 0.0 | 2.87 Comm | 0.04706 | 0.04706 | 0.04706 | 0.0 | 3.57 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.07 Other | | 0.1439 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59866 ave 59866 max 59866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59866 Ave neighs/atom = 516.086 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 : 1594823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594823 -23.06118 -23.06118 -55.77507 -58.265222 40.019957 -149.07994 -23.06118 0 1594900 -23.062059 -23.062059 3.7355381 -12.53343 4.2391506 19.500893 -23.062059 0 1595000 -23.062067 -23.062067 -0.3291468 -0.49303234 -0.41617625 -0.078231798 -23.062067 0 1595100 -23.062067 -23.062067 0.13325525 0.40599839 0.56211172 -0.56834436 -23.062067 0 1595200 -23.062068 -23.062068 0.043049778 0.033664258 0.021770723 0.073714352 -23.062068 0 1595300 -23.062068 -23.062068 0.0062849834 0.0057352523 0.0062754128 0.006844285 -23.062068 0 1595400 -23.062068 -23.062068 0.00080963233 0.00047398667 0.00072592557 0.0012289848 -23.062068 0 1595406 -23.062068 -23.062068 -0.00016572392 1.495924e-05 0.00010031608 -0.00061244709 -23.062068 0 Loop time of 1.05268 on 1 procs for 583 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 = -23.0611801487 -23.0620676123 -23.0620676123 Force two-norm initial, final = 0.177144 7.5271e-07 Force max component initial, final = 0.154159 6.33374e-07 Final line search alpha, max atom move = 1 6.33374e-07 Iterations, force evaluations = 583 1165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85454 | 0.85454 | 0.85454 | 0.0 | 81.18 Neigh | 0.045262 | 0.045262 | 0.045262 | 0.0 | 4.30 Comm | 0.038442 | 0.038442 | 0.038442 | 0.0 | 3.65 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.07 Other | | 0.1136 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 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 : 1595406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595406 -23.06781 -23.06781 -27.223106 -61.872192 53.625025 -73.422151 -23.06781 0 1595500 -23.068035 -23.068035 0.33652558 0.31966552 0.017555215 0.67235602 -23.068035 0 1595600 -23.068036 -23.068036 0.01575282 0.033774401 -0.024714507 0.038198566 -23.068036 0 1595700 -23.068036 -23.068036 0.00036037977 0.0005481469 -0.0002609748 0.0007939672 -23.068036 0 1595774 -23.068036 -23.068036 7.7338559e-08 3.2492033e-08 1.2404018e-07 7.5483461e-08 -23.068036 0 Loop time of 0.656686 on 1 procs for 368 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 = -23.067810264 -23.0680356682 -23.0680356682 Force two-norm initial, final = 0.116187 1.43096e-08 Force max component initial, final = 0.0758977 3.08403e-09 Final line search alpha, max atom move = 0.5 1.54202e-09 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54776 | 0.54776 | 0.54776 | 0.0 | 83.41 Neigh | 0.012018 | 0.012018 | 0.012018 | 0.0 | 1.83 Comm | 0.023664 | 0.023664 | 0.023664 | 0.0 | 3.60 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.07 Other | | 0.07272 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595774 -23.06788 -23.06788 0.75473784 -63.123578 63.451505 1.9362857 -23.06788 0 1595800 -23.067898 -23.067898 0.08246573 0.062253116 0.076620939 0.10852314 -23.067898 0 1595900 -23.067898 -23.067898 3.6353263e-05 0.00032214603 -0.00017372135 -3.9364892e-05 -23.067898 0 1596000 -23.067898 -23.067898 2.293936e-06 2.736008e-05 -9.8370108e-06 -1.0641262e-05 -23.067898 0 1596100 -23.067898 -23.067898 2.7019748e-07 3.2772572e-07 1.5244472e-06 -1.0415805e-06 -23.067898 0 1596173 -23.067898 -23.067898 -2.8731686e-08 -2.7842457e-08 -2.042574e-08 -3.792686e-08 -23.067898 0 Loop time of 0.697802 on 1 procs for 399 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 = -23.0678801258 -23.0678981948 -23.0678981948 Force two-norm initial, final = 0.0925294 5.39275e-11 Force max component initial, final = 0.0655806 3.91994e-11 Final line search alpha, max atom move = 1 3.91994e-11 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59406 | 0.59406 | 0.59406 | 0.0 | 85.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024802 | 0.024802 | 0.024802 | 0.0 | 3.55 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.07 Other | | 0.07834 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 1:09:38 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.85074 3.85074 3.85074 Created orthogonal box = (0 0 0) to (4.71617 2.72288 128.947) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.28823 5.44577 6.66967 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 = 11.9781 ghost atom cutoff = 11.9781 binsize = 5.98904, bins = 1 1 22 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) = 4.451 | 4.451 | 4.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -22.627935 -22.627935 1969.667 -155.45565 -155.45565 6219.9122 -22.627935 0 100 -22.976768 -22.976768 21.687042 28.430578 42.188887 -5.5583388 -22.976768 0 200 -22.978876 -22.978876 -0.37272539 85.380635 -69.513339 -16.985472 -22.978876 0 300 -22.979717 -22.979717 3.329355 -1.911747 -1.4471923 13.347004 -22.979717 0 400 -22.979816 -22.979816 -1.6446145 -2.1820927 -1.4167991 -1.3349516 -22.979816 0 500 -22.979821 -22.979821 0.19911435 -0.016850793 -1.1157391 1.7299329 -22.979821 0 600 -23.019948 -23.019948 -42.830938 -62.695679 -78.711684 12.914548 -23.019948 0 700 -23.04159 -23.04159 -22.929497 88.44876 -113.08436 -44.152894 -23.04159 0 800 -23.055939 -23.055939 -81.953006 -92.148926 -103.00522 -50.704876 -23.055939 0 900 -23.058301 -23.058301 -24.435032 -75.793211 6.7805242 -4.29241 -23.058301 0 1000 -23.060986 -23.060986 4.0935336 3.9165434 3.9129101 4.4511474 -23.060986 0 1100 -23.061884 -23.061884 0.99893843 0.86535758 5.6348681 -3.5034104 -23.061884 0 1200 -23.062291 -23.062291 -22.593279 -13.436292 -30.720911 -23.622633 -23.062291 0 1300 -23.063439 -23.063439 -2.0155646 -2.8612814 -2.0186922 -1.1667201 -23.063439 0 1400 -23.063449 -23.063449 0.17696015 0.040839775 0.041270109 0.44877057 -23.063449 0 1500 -23.06345 -23.06345 -0.60795346 -1.093241 -1.4118848 0.68126539 -23.06345 0 1600 -23.063453 -23.063453 -0.21924034 0.098936777 -0.95480195 0.19814416 -23.063453 0 1700 -23.063453 -23.063453 -0.3298214 -0.28821037 -0.50876732 -0.19248652 -23.063453 0 1800 -23.063453 -23.063453 -0.092759169 0.26666538 -0.06326523 -0.48167766 -23.063453 0 1900 -23.063453 -23.063453 0.048726854 0.085700603 0.057953039 0.0025269199 -23.063453 0 2000 -23.063454 -23.063454 0.016429433 -0.013960506 0.026936462 0.036312344 -23.063454 0 2100 -23.063454 -23.063454 -0.0013597366 0.012311707 0.0038204247 -0.020211341 -23.063454 0 2106 -23.063454 -23.063454 -0.0023101725 -0.0026450636 -0.0017406123 -0.0025448417 -23.063454 0 Loop time of 4.60464 on 1 procs for 2106 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 = -22.6279347177 -23.0634535477 -23.0634535477 Force two-norm initial, final = 7.05146 5.29009e-06 Force max component initial, final = 6.42842 2.74024e-06 Final line search alpha, max atom move = 1 2.74024e-06 Iterations, force evaluations = 2106 4207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1602 | 3.1602 | 3.1602 | 0.0 | 68.63 Neigh | 0.83516 | 0.83516 | 0.83516 | 0.0 | 18.14 Comm | 0.1831 | 0.1831 | 0.1831 | 0.0 | 3.98 Output | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4255 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7874 ave 7874 max 7874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 646 Dangerous builds = 385 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 : 2106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2106 -22.625371 -22.625371 1959.6149 408.72801 -703.21101 6173.3276 -22.625371 0 2200 -22.969843 -22.969843 -99.134655 35.835219 -148.4742 -184.76499 -22.969843 0 2300 -22.97172 -22.97172 -4.5422926 -8.9434289 -8.8047191 4.1212702 -22.97172 0 2400 -22.980042 -22.980042 568.6614 670.02474 357.83864 678.12081 -22.980042 0 2500 -23.043489 -23.043489 28.418267 -85.027361 75.671097 94.611064 -23.043489 0 2600 -23.056766 -23.056766 59.24569 -43.418344 49.132133 172.02328 -23.056766 0 2700 -23.062438 -23.062438 -66.016876 12.775694 -211.05829 0.23196464 -23.062438 0 2800 -23.064488 -23.064488 -29.555969 7.6852162 -56.385962 -39.967161 -23.064488 0 2900 -23.066276 -23.066276 -4.4801212 -4.9898402 -3.4125182 -5.0380053 -23.066276 0 3000 -23.06777 -23.06777 -46.868984 -58.983821 6.2046869 -87.827817 -23.06777 0 3100 -23.068631 -23.068631 0.869827 1.6045436 1.6680574 -0.66311995 -23.068631 0 3200 -23.068646 -23.068646 -0.9499041 -1.3678111 -1.7255981 0.24369697 -23.068646 0 3300 -23.06866 -23.06866 0.16493757 -0.77499128 0.35112325 0.91868073 -23.06866 0 3400 -23.06866 -23.06866 0.9920224 1.0646956 0.34331025 1.5680613 -23.06866 0 3500 -23.068661 -23.068661 0.11396678 0.24627445 0.21233088 -0.11670497 -23.068661 0 3600 -23.068663 -23.068663 -0.014966636 -0.024502096 -0.046699106 0.026301294 -23.068663 0 3700 -23.068663 -23.068663 0.00085922866 -0.0028239355 -0.0065315455 0.011933167 -23.068663 0 3800 -23.068663 -23.068663 -0.01462368 -0.012058718 -0.021479739 -0.010332583 -23.068663 0 3900 -23.068663 -23.068663 0.0028343937 0.012296043 -0.0060148145 0.0022219525 -23.068663 0 4000 -23.068663 -23.068663 0.00052870509 -0.00016345538 0.0027751382 -0.0010255676 -23.068663 0 4100 -23.068663 -23.068663 0.0016132352 -0.0018830508 0.0020653152 0.0046574413 -23.068663 0 4200 -23.068663 -23.068663 0.00037673125 0.0031511417 -0.0014083568 -0.00061259115 -23.068663 0 4300 -23.068663 -23.068663 0.00043764649 0.00028910665 0.0013776594 -0.00035382655 -23.068663 0 4400 -23.068663 -23.068663 -0.00023131177 -8.1511708e-05 -0.00081323109 0.00020080748 -23.068663 0 4500 -23.068663 -23.068663 0.00016860001 0.00037673599 5.5011476e-05 7.4052574e-05 -23.068663 0 4574 -23.068663 -23.068663 -4.9199601e-06 -2.1703584e-05 -2.2869015e-05 2.9812719e-05 -23.068663 0 Loop time of 5.03481 on 1 procs for 2468 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 = -22.6253709261 -23.0686632408 -23.0686632408 Force two-norm initial, final = 7.03829 1.0592e-07 Force max component initial, final = 6.38115 3.08165e-08 Final line search alpha, max atom move = 0.5 1.54083e-08 Iterations, force evaluations = 2468 4930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6494 | 3.6494 | 3.6494 | 0.0 | 72.48 Neigh | 0.70635 | 0.70635 | 0.70635 | 0.0 | 14.03 Comm | 0.19587 | 0.19587 | 0.19587 | 0.0 | 3.89 Output | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4825 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 569 Dangerous builds = 310 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4574 -23.068589 -23.068589 0.35255434 -10.368489 10.48979 0.9363629 -23.068589 0 4600 -23.068589 -23.068589 0.00010577017 -0.0035468207 -0.0051064586 0.0089705898 -23.068589 0 4700 -23.068589 -23.068589 -0.00069235742 -0.00020560214 0.00056681536 -0.0024382855 -23.068589 0 4800 -23.068589 -23.068589 2.0528233e-07 1.9764194e-07 1.2147324e-07 2.9673181e-07 -23.068589 0 4894 -23.068589 -23.068589 5.4030385e-10 1.527046e-09 1.119447e-09 -1.0255814e-09 -23.068589 0 Loop time of 0.568668 on 1 procs for 320 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 = -23.0685889298 -23.0685894502 -23.0685894502 Force two-norm initial, final = 0.0152777 4.65234e-12 Force max component initial, final = 0.0108416 1.57833e-12 Final line search alpha, max atom move = 1 1.57833e-12 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4841 | 0.4841 | 0.4841 | 0.0 | 85.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019909 | 0.019909 | 0.019909 | 0.0 | 3.50 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.07 Other | | 0.06416 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 4894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4894 -23.068372 -23.068372 1.0298771 -10.247159 10.603964 2.7328263 -23.068372 0 4900 -23.068373 -23.068373 0.13615717 0.30123996 -0.068825387 0.17605694 -23.068373 0 5000 -23.068373 -23.068373 -0.0095005749 0.01043299 -0.018291082 -0.020643633 -23.068373 0 5057 -23.068373 -23.068373 0.00029800594 6.6260897e-05 0.00020119206 0.00062656486 -23.068373 0 Loop time of 0.283777 on 1 procs for 163 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 = -23.0683724182 -23.0683731838 -23.0683731838 Force two-norm initial, final = 0.0155262 9.67735e-07 Force max component initial, final = 0.0109596 6.47578e-07 Final line search alpha, max atom move = 1 6.47578e-07 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24245 | 0.24245 | 0.24245 | 0.0 | 85.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010027 | 0.010027 | 0.010027 | 0.0 | 3.53 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.01 Modify | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.07 Other | | 0.03107 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 5057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5057 -23.068021 -23.068021 1.670907 -10.105547 10.689665 4.4286028 -23.068021 0 5100 -23.068023 -23.068023 -0.042618914 -0.065152068 -0.17708444 0.11437976 -23.068023 0 5200 -23.068023 -23.068023 -0.00026677595 -0.0041088418 0.0014338593 0.0018746547 -23.068023 0 5300 -23.068023 -23.068023 0.00040072044 0.00050338342 0.00088569625 -0.00018691835 -23.068023 0 5400 -23.068023 -23.068023 1.6651105e-05 2.6619109e-05 3.2665296e-05 -9.3310907e-06 -23.068023 0 5500 -23.068023 -23.068023 5.0683239e-06 8.5004103e-06 1.1393332e-05 -4.6887703e-06 -23.068023 0 5600 -23.068023 -23.068023 3.0591327e-07 4.1974309e-07 8.0715816e-07 -3.0916143e-07 -23.068023 0 5700 -23.068023 -23.068023 9.0209971e-09 1.5131264e-08 1.8466607e-08 -6.5348804e-09 -23.068023 0 5780 -23.068023 -23.068023 -1.6869954e-09 -3.7315751e-09 -2.4716433e-09 1.1422323e-09 -23.068023 0 Loop time of 1.2771 on 1 procs for 723 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 = -23.0680213625 -23.0680225774 -23.0680225774 Force two-norm initial, final = 0.0159443 4.83513e-12 Force max component initial, final = 0.0110483 3.85697e-12 Final line search alpha, max atom move = 1 3.85697e-12 Iterations, force evaluations = 723 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0878 | 1.0878 | 1.0878 | 0.0 | 85.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045244 | 0.045244 | 0.045244 | 0.0 | 3.54 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.07 Other | | 0.1429 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 5780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5780 -23.067544 -23.067544 2.2721277 -9.9458519 10.746417 6.0158178 -23.067544 0 5800 -23.067546 -23.067546 -0.017717349 0.072955435 0.1371437 -0.26325118 -23.067546 0 5900 -23.067546 -23.067546 0.015316988 0.006644225 -0.01136944 0.050676178 -23.067546 0 6000 -23.067546 -23.067546 -3.592482e-05 -2.8843829e-05 -2.2938276e-05 -5.5992356e-05 -23.067546 0 6100 -23.067546 -23.067546 2.3809138e-06 2.0541259e-06 2.889453e-06 2.1991627e-06 -23.067546 0 6200 -23.067546 -23.067546 -5.425075e-08 -4.0936614e-09 -4.0475049e-08 -1.1818354e-07 -23.067546 0 6300 -23.067546 -23.067546 3.5905029e-10 1.1157987e-09 -2.6138849e-10 2.2274068e-10 -23.067546 0 6306 -23.067546 -23.067546 8.5770993e-10 3.5189992e-10 2.79677e-10 1.9415529e-09 -23.067546 0 Loop time of 0.922741 on 1 procs for 526 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 = -23.0675444662 -23.0675462913 -23.0675462913 Force two-norm initial, final = 0.0164803 2.15584e-12 Force max component initial, final = 0.011107 2.00669e-12 Final line search alpha, max atom move = 1 2.00669e-12 Iterations, force evaluations = 526 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7862 | 0.7862 | 0.7862 | 0.0 | 85.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032458 | 0.032458 | 0.032458 | 0.0 | 3.52 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.08 Other | | 0.1032 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 6306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6306 -23.066951 -23.066951 2.8324304 -9.7699453 10.775282 7.4919543 -23.066951 0 6400 -23.066953 -23.066953 0.027090863 -0.17697998 0.16503132 0.093221245 -23.066953 0 6500 -23.066953 -23.066953 0.0069977283 0.075061453 0.011921108 -0.065989377 -23.066953 0 6600 -23.066953 -23.066953 -0.0001203137 -7.097675e-05 -0.018711063 0.018421099 -23.066953 0 6700 -23.066953 -23.066953 7.2352808e-05 0.00058254642 0.0030806605 -0.0034461484 -23.066953 0 6800 -23.066953 -23.066953 -3.568231e-05 1.1251379e-05 -2.1797778e-05 -9.6500532e-05 -23.066953 0 6835 -23.066953 -23.066953 -4.5217913e-05 -3.8060656e-05 -5.6202623e-05 -4.139046e-05 -23.066953 0 Loop time of 0.944363 on 1 procs for 529 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 = -23.0669508167 -23.0669533722 -23.0669533722 Force two-norm initial, final = 0.0170884 8.68618e-08 Force max component initial, final = 0.011137 5.80878e-08 Final line search alpha, max atom move = 1 5.80878e-08 Iterations, force evaluations = 529 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80412 | 0.80412 | 0.80412 | 0.0 | 85.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033395 | 0.033395 | 0.033395 | 0.0 | 3.54 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.07 Other | | 0.106 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 6835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6835 -23.06625 -23.06625 3.350059 -9.5799254 10.776689 8.8534135 -23.06625 0 6900 -23.066253 -23.066253 -0.012115378 0.010406536 -0.13500029 0.088247623 -23.066253 0 7000 -23.066253 -23.066253 -0.00019863783 -0.0011071193 -0.00047058361 0.00098178945 -23.066253 0 7030 -23.066253 -23.066253 0.0012177874 0.0064389893 -0.000284913 -0.002500714 -23.066253 0 Loop time of 0.344968 on 1 procs for 195 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 = -23.0662497556 -23.0662531222 -23.0662531222 Force two-norm initial, final = 0.0177282 7.20027e-06 Force max component initial, final = 0.0111386 6.65566e-06 Final line search alpha, max atom move = 1 6.65566e-06 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29244 | 0.29244 | 0.29244 | 0.0 | 84.77 Neigh | 0.0023351 | 0.0023351 | 0.0023351 | 0.0 | 0.68 Comm | 0.012181 | 0.012181 | 0.012181 | 0.0 | 3.53 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.07 Other | | 0.03771 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7030 -23.065451 -23.065451 3.8255094 -9.3711518 10.751425 10.096255 -23.065451 0 7100 -23.065455 -23.065455 0.21463564 0.27920034 0.30155297 0.063153598 -23.065455 0 7200 -23.065455 -23.065455 -0.067130932 -0.066515667 -0.064719278 -0.070157852 -23.065455 0 7300 -23.065455 -23.065455 0.041561393 0.027363297 0.041847939 0.055472943 -23.065455 0 7400 -23.065455 -23.065455 -0.0022448831 -0.001130074 -0.0021044512 -0.0035001242 -23.065455 0 7428 -23.065455 -23.065455 6.6306379e-05 0.00040936983 -3.3142206e-05 -0.00017730849 -23.065455 0 Loop time of 0.690011 on 1 procs for 398 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0654507554 -23.0654549758 -23.0654549758 Force two-norm initial, final = 0.0183625 1.41942e-06 Force max component initial, final = 0.0111127 4.23154e-07 Final line search alpha, max atom move = 0.5 2.11577e-07 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58646 | 0.58646 | 0.58646 | 0.0 | 84.99 Neigh | 0.0028508 | 0.0028508 | 0.0028508 | 0.0 | 0.41 Comm | 0.024431 | 0.024431 | 0.024431 | 0.0 | 3.54 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.07 Other | | 0.07565 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7428 -23.064563 -23.064563 4.2547303 -9.1644796 10.701261 11.227409 -23.064563 0 7500 -23.064568 -23.064568 -0.41867129 -0.30659794 -0.89629663 -0.053119306 -23.064568 0 7600 -23.064568 -23.064568 0.034075824 -0.067656988 0.082439873 0.087444587 -23.064568 0 7700 -23.064568 -23.064568 -0.019394704 -0.026225164 0.034862618 -0.066821566 -23.064568 0 7800 -23.064568 -23.064568 0.0012174732 0.0060764192 0.0012101608 -0.0036341605 -23.064568 0 7900 -23.064568 -23.064568 -2.8315944e-06 -1.7426022e-05 -1.6936285e-05 2.5867524e-05 -23.064568 0 8000 -23.064568 -23.064568 -3.7230032e-08 -1.9449653e-08 -1.5277131e-08 -7.6963311e-08 -23.064568 0 8042 -23.064568 -23.064568 -2.1276626e-09 -3.9416551e-09 -2.9379706e-09 4.9663784e-10 -23.064568 0 Loop time of 1.08293 on 1 procs for 614 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 = -23.0645633034 -23.0645683884 -23.0645683884 Force two-norm initial, final = 0.0189813 1.20334e-11 Force max component initial, final = 0.0116049 4.07446e-12 Final line search alpha, max atom move = 1 4.07446e-12 Iterations, force evaluations = 614 1227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91902 | 0.91902 | 0.91902 | 0.0 | 84.86 Neigh | 0.0056601 | 0.0056601 | 0.0056601 | 0.0 | 0.52 Comm | 0.038004 | 0.038004 | 0.038004 | 0.0 | 3.51 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.07 Other | | 0.1193 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8042 -23.063597 -23.063597 4.6413856 -8.9435759 10.626859 12.240874 -23.063597 0 8100 -23.063603 -23.063603 -0.13069664 -0.48793736 0.8449199 -0.74907246 -23.063603 0 8200 -23.063603 -23.063603 -0.02063598 0.011454955 -0.037172304 -0.036190591 -23.063603 0 8300 -23.063603 -23.063603 -0.015155137 -0.025035047 -0.00011293214 -0.020317431 -23.063603 0 8400 -23.063603 -23.063603 3.38549e-05 -0.0039494906 0.001883464 0.0021675913 -23.063603 0 8432 -23.063603 -23.063603 -6.7075774e-06 2.6661008e-06 2.802958e-06 -2.5591791e-05 -23.063603 0 Loop time of 0.692793 on 1 procs for 390 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 = -23.0635967979 -23.0636027377 -23.0636027377 Force two-norm initial, final = 0.019552 6.46636e-08 Force max component initial, final = 0.0126528 2.64527e-08 Final line search alpha, max atom move = 0.5 1.32264e-08 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58566 | 0.58566 | 0.58566 | 0.0 | 84.54 Neigh | 0.0055017 | 0.0055017 | 0.0055017 | 0.0 | 0.79 Comm | 0.024514 | 0.024514 | 0.024514 | 0.0 | 3.54 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.07 Other | | 0.0765 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 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 : 8432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8432 -23.06256 -23.06256 4.9849435 -8.7151188 10.52965 13.140299 -23.06256 0 8500 -23.062567 -23.062567 0.045792666 1.1133115 -0.61958416 -0.35634934 -23.062567 0 8600 -23.062567 -23.062567 0.29600232 0.19747489 0.17899487 0.51153718 -23.062567 0 8700 -23.062567 -23.062567 -0.0025799532 -0.0015423046 0.046552524 -0.052750079 -23.062567 0 8800 -23.062567 -23.062567 0.0086492538 0.0084305891 0.0083502857 0.0091668868 -23.062567 0 8900 -23.062567 -23.062567 -0.01117833 -0.0087120401 -0.010953942 -0.013869006 -23.062567 0 8973 -23.062567 -23.062567 -0.0015982596 -0.0067368684 -0.0017726099 0.0037146995 -23.062567 0 Loop time of 0.984194 on 1 procs for 541 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 = -23.0625604875 -23.0625672378 -23.0625672378 Force two-norm initial, final = 0.0200649 9.07866e-06 Force max component initial, final = 0.0135828 6.96421e-06 Final line search alpha, max atom move = 1 6.96421e-06 Iterations, force evaluations = 541 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8338 | 0.8338 | 0.8338 | 0.0 | 84.72 Neigh | 0.0057244 | 0.0057244 | 0.0057244 | 0.0 | 0.58 Comm | 0.034436 | 0.034436 | 0.034436 | 0.0 | 3.50 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.07 Other | | 0.1094 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 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 : 8973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8973 -23.061463 -23.061463 5.284689 -8.4877825 10.409434 13.932416 -23.061463 0 9000 -23.06147 -23.06147 -0.68865311 -1.5745908 0.44746447 -0.93883294 -23.06147 0 9100 -23.061471 -23.061471 -0.43987214 -0.31407266 -0.22498578 -0.78055799 -23.061471 0 9200 -23.061471 -23.061471 -0.012653504 0.10640824 -0.029746554 -0.1146222 -23.061471 0 9300 -23.061471 -23.061471 0.005403831 0.028627287 -0.021585147 0.0091693532 -23.061471 0 9400 -23.061471 -23.061471 -0.0062625596 -0.013981089 -0.0022562133 -0.0025503761 -23.061471 0 9500 -23.061471 -23.061471 -0.0071716638 -0.0028307417 -0.0075274554 -0.011156794 -23.061471 0 9600 -23.061471 -23.061471 -0.00076571351 -0.0011084889 -0.0010615491 -0.00012710251 -23.061471 0 9684 -23.061471 -23.061471 5.9892687e-07 4.865731e-06 -5.484243e-07 -2.5205261e-06 -23.061471 0 Loop time of 1.24567 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 = linesearch alpha is zero Energy initial, next-to-last, final = -23.0614633608 -23.061470867 -23.061470867 Force two-norm initial, final = 0.0205162 1.54863e-07 Force max component initial, final = 0.014402 3.47773e-08 Final line search alpha, max atom move = 0.5 1.73887e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0564 | 1.0564 | 1.0564 | 0.0 | 84.80 Neigh | 0.0057423 | 0.0057423 | 0.0057423 | 0.0 | 0.46 Comm | 0.044302 | 0.044302 | 0.044302 | 0.0 | 3.56 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.07 Other | | 0.1381 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9684 -23.060315 -23.060315 5.9060613 -7.3987496 10.453556 14.663378 -23.060315 0 9700 -23.060322 -23.060322 -0.10363012 -0.10200694 -1.2814691 1.0725857 -23.060322 0 9800 -23.060323 -23.060323 -0.22982363 -0.14186426 -0.67175633 0.12414969 -23.060323 0 9900 -23.060323 -23.060323 0.088668282 0.092035968 0.032042997 0.14192588 -23.060323 0 10000 -23.060323 -23.060323 -0.018856037 0.023058105 -0.065996395 -0.01362982 -23.060323 0 10100 -23.060323 -23.060323 -0.00060238953 -0.0011848208 -0.00011132493 -0.00051102285 -23.060323 0 10200 -23.060323 -23.060323 -6.4292598e-07 5.9649395e-05 -7.6708768e-05 1.5130595e-05 -23.060323 0 10246 -23.060323 -23.060323 2.8083281e-05 9.2693562e-06 4.2032673e-05 3.2947813e-05 -23.060323 0 Loop time of 0.996706 on 1 procs for 562 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 = -23.0603148283 -23.0603230382 -23.0603230382 Force two-norm initial, final = 0.0206875 5.63273e-08 Force max component initial, final = 0.015158 4.34508e-08 Final line search alpha, max atom move = 1 4.34508e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84367 | 0.84367 | 0.84367 | 0.0 | 84.65 Neigh | 0.0077021 | 0.0077021 | 0.0077021 | 0.0 | 0.77 Comm | 0.035187 | 0.035187 | 0.035187 | 0.0 | 3.53 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.07 Other | | 0.1093 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 10246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10246 -23.059123 -23.059123 5.7640072 -8.0067486 10.113899 15.184871 -23.059123 0 10300 -23.059132 -23.059132 0.81390757 1.5119691 0.64775691 0.28199672 -23.059132 0 10400 -23.059132 -23.059132 -0.013286261 -0.36732978 0.045703551 0.28176745 -23.059132 0 10500 -23.059132 -23.059132 -0.053554344 0.027662968 -0.11737262 -0.070953379 -23.059132 0 10600 -23.059132 -23.059132 0.00047966033 -0.014551976 -0.012316699 0.028307655 -23.059132 0 10700 -23.059132 -23.059132 0.0027078541 -0.0028774166 0.0086082028 0.0023927761 -23.059132 0 10800 -23.059132 -23.059132 -0.00078226455 -0.0035547181 0.00163102 -0.0004230955 -23.059132 0 10900 -23.059132 -23.059132 -0.00070594535 -0.0014401705 -0.00046711762 -0.0002105479 -23.059132 0 10952 -23.059132 -23.059132 -2.0699918e-06 -1.3272539e-05 -1.3260077e-06 8.388571e-06 -23.059132 0 Loop time of 1.23919 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0591234458 -23.0591322143 -23.0591322143 Force two-norm initial, final = 0.0211846 3.34473e-07 Force max component initial, final = 0.0156976 5.56357e-08 Final line search alpha, max atom move = 0.5 2.78179e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0535 | 1.0535 | 1.0535 | 0.0 | 85.01 Neigh | 0.0052543 | 0.0052543 | 0.0052543 | 0.0 | 0.42 Comm | 0.043313 | 0.043313 | 0.043313 | 0.0 | 3.50 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.07 Other | | 0.1361 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10952 -23.0579 -23.0579 7.0227926 -6.0426963 10.00067 17.110405 -23.0579 0 11000 -23.057909 -23.057909 0.67372646 0.80757364 -0.13379487 1.3474006 -23.057909 0 11100 -23.057909 -23.057909 -0.2423624 -0.23511043 -0.17207544 -0.31990133 -23.057909 0 11200 -23.057909 -23.057909 0.074628698 0.11093203 0.0074484908 0.10550558 -23.057909 0 11300 -23.057909 -23.057909 -0.0065779125 0.0070309669 -0.015454474 -0.011310231 -23.057909 0 11400 -23.057909 -23.057909 -0.00098338215 -0.0011285701 0.00028975877 -0.0021113351 -23.057909 0 11500 -23.057909 -23.057909 -0.00015429223 -0.00033044005 3.1309752e-05 -0.0001637464 -23.057909 0 11600 -23.057909 -23.057909 -1.1416339e-05 -2.6213329e-05 -8.0506506e-06 1.4961629e-08 -23.057909 0 11700 -23.057909 -23.057909 -1.2163019e-07 -1.5440578e-07 -1.4263069e-07 -6.7854113e-08 -23.057909 0 11800 -23.057909 -23.057909 -2.5282511e-09 -6.4997369e-09 1.5157919e-09 -2.6008083e-09 -23.057909 0 11811 -23.057909 -23.057909 1.3146488e-09 5.6619482e-10 9.6871747e-10 2.409034e-09 -23.057909 0 Loop time of 1.5464 on 1 procs for 859 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 = -23.0578995236 -23.0579093324 -23.0579093324 Force two-norm initial, final = 0.022032 3.28088e-12 Force max component initial, final = 0.0176888 2.49045e-12 Final line search alpha, max atom move = 1 2.49045e-12 Iterations, force evaluations = 859 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3126 | 1.3126 | 1.3126 | 0.0 | 84.88 Neigh | 0.0052555 | 0.0052555 | 0.0052555 | 0.0 | 0.34 Comm | 0.05447 | 0.05447 | 0.05447 | 0.0 | 3.52 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.02 Modify | 0.0011797 | 0.0011797 | 0.0011797 | 0.0 | 0.08 Other | | 0.1727 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11811 -23.056649 -23.056649 6.0830456 -7.5223412 9.746766 16.024712 -23.056649 0 11900 -23.056658 -23.056658 0.82513034 0.33804048 0.9777076 1.1596429 -23.056658 0 12000 -23.056659 -23.056659 0.25342112 0.45630108 0.11878822 0.18517404 -23.056659 0 12100 -23.056659 -23.056659 0.0083692728 -0.022533169 0.037680334 0.0099606532 -23.056659 0 12200 -23.056659 -23.056659 0.0038694946 0.010294152 0.0080063176 -0.0066919854 -23.056659 0 12300 -23.056659 -23.056659 0.0010115891 0.0024089824 -0.0037961632 0.004421948 -23.056659 0 12400 -23.056659 -23.056659 -8.9100524e-05 -9.6457684e-05 -3.4604688e-05 -0.0001362392 -23.056659 0 12500 -23.056659 -23.056659 5.1997224e-06 8.8408878e-06 4.6049255e-06 2.153354e-06 -23.056659 0 12592 -23.056659 -23.056659 -1.5814889e-06 4.5633525e-07 -3.2825978e-06 -1.9182042e-06 -23.056659 0 Loop time of 1.39946 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 = -23.0566489699 -23.0566586301 -23.0566586301 Force two-norm initial, final = 0.0215347 4.01792e-09 Force max component initial, final = 0.016567 3.39372e-09 Final line search alpha, max atom move = 1 3.39372e-09 Iterations, force evaluations = 781 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1878 | 1.1878 | 1.1878 | 0.0 | 84.88 Neigh | 0.0057847 | 0.0057847 | 0.0057847 | 0.0 | 0.41 Comm | 0.049027 | 0.049027 | 0.049027 | 0.0 | 3.50 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.08 Other | | 0.1555 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12592 -23.055377 -23.055377 6.1948691 -7.276844 9.5445668 16.316885 -23.055377 0 12600 -23.055384 -23.055384 -0.080727679 0.24522899 -1.3530194 0.86560734 -23.055384 0 12700 -23.055386 -23.055386 0.18792104 -0.32476933 0.57530511 0.31322735 -23.055386 0 12800 -23.055387 -23.055387 -0.1392026 -0.28317189 -0.045076546 -0.08935938 -23.055387 0 12900 -23.055387 -23.055387 -0.0088461303 -0.047227492 0.040667725 -0.019978624 -23.055387 0 13000 -23.055387 -23.055387 0.016069505 -0.0046037133 0.014862189 0.037950038 -23.055387 0 13100 -23.055387 -23.055387 -6.8272705e-05 -0.00050120007 -5.2904714e-05 0.00034928666 -23.055387 0 13200 -23.055387 -23.055387 -3.9359901e-05 -3.9145787e-05 -2.3271108e-05 -5.5662808e-05 -23.055387 0 13300 -23.055387 -23.055387 -7.532249e-07 3.1370416e-06 1.0909036e-05 -1.6305753e-05 -23.055387 0 13400 -23.055387 -23.055387 2.6895588e-05 3.3804319e-05 3.3008206e-05 1.3874238e-05 -23.055387 0 13500 -23.055387 -23.055387 -5.4986395e-07 -8.587412e-07 5.1949276e-08 -8.4279993e-07 -23.055387 0 13600 -23.055387 -23.055387 1.6732926e-07 6.5705685e-08 3.6404428e-07 7.2237811e-08 -23.055387 0 13655 -23.055387 -23.055387 -3.7665039e-10 -3.5559211e-10 3.3755787e-11 -8.0811485e-10 -23.055387 0 Loop time of 1.87819 on 1 procs for 1063 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 = -23.0553767475 -23.0553867118 -23.0553867118 Force two-norm initial, final = 0.0216046 2.57432e-11 Force max component initial, final = 0.0168697 5.94116e-12 Final line search alpha, max atom move = 0.5 2.97058e-12 Iterations, force evaluations = 1063 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5976 | 1.5976 | 1.5976 | 0.0 | 85.06 Neigh | 0.0047722 | 0.0047722 | 0.0047722 | 0.0 | 0.25 Comm | 0.065765 | 0.065765 | 0.065765 | 0.0 | 3.50 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.02 Modify | 0.0014019 | 0.0014019 | 0.0014019 | 0.0 | 0.07 Other | | 0.2083 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13655 -23.054091 -23.054091 6.9938102 -6.3112638 10.33497 16.957725 -23.054091 0 13700 -23.054101 -23.054101 0.18676419 -1.4553269 -0.24511461 2.2607341 -23.054101 0 13800 -23.054102 -23.054102 0.42597556 0.11808271 0.63146004 0.52838391 -23.054102 0 13900 -23.054102 -23.054102 -0.01034879 0.0090917638 0.0072047132 -0.047342847 -23.054102 0 14000 -23.054102 -23.054102 -0.051338251 -0.022652152 -0.13006544 -0.0012971587 -23.054102 0 14071 -23.054102 -23.054102 6.059607e-05 0.002553656 -0.0019853906 -0.0003864772 -23.054102 0 Loop time of 0.730506 on 1 procs for 416 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 = -23.0540911455 -23.0541015908 -23.0541015908 Force two-norm initial, final = 0.0222124 3.61099e-06 Force max component initial, final = 0.0175328 2.64044e-06 Final line search alpha, max atom move = 1 2.64044e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6191 | 0.6191 | 0.6191 | 0.0 | 84.75 Neigh | 0.0054591 | 0.0054591 | 0.0054591 | 0.0 | 0.75 Comm | 0.02565 | 0.02565 | 0.02565 | 0.0 | 3.51 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.07 Other | | 0.07965 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14071 -23.052799 -23.052799 6.3176419 -6.7842644 9.0928929 16.644297 -23.052799 0 14100 -23.052809 -23.052809 -0.38638072 1.9356473 -3.4915638 0.39677435 -23.052809 0 14200 -23.05281 -23.05281 0.17826042 -0.27812962 0.46158309 0.35132778 -23.05281 0 14300 -23.05281 -23.05281 -0.11219537 -0.050032314 -0.10347591 -0.18307789 -23.05281 0 14400 -23.05281 -23.05281 -0.045453471 -0.12444932 -0.011385729 -0.000525362 -23.05281 0 14500 -23.05281 -23.05281 0.0026697644 -0.019596365 0.00078083131 0.026824826 -23.05281 0 14600 -23.05281 -23.05281 -0.0061979763 -0.0099262913 0.0029796193 -0.011647257 -23.05281 0 14700 -23.05281 -23.05281 0.0063834341 0.011263505 -0.003141588 0.011028385 -23.05281 0 14783 -23.05281 -23.05281 0.00013254771 0.00015923609 0.00012216945 0.0001162376 -23.05281 0 Loop time of 1.25046 on 1 procs for 712 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0527989632 -23.052809648 -23.052809648 Force two-norm initial, final = 0.0215169 8.23174e-07 Force max component initial, final = 0.0172095 1.64654e-07 Final line search alpha, max atom move = 0.5 8.23272e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0619 | 1.0619 | 1.0619 | 0.0 | 84.92 Neigh | 0.0047798 | 0.0047798 | 0.0047798 | 0.0 | 0.38 Comm | 0.043865 | 0.043865 | 0.043865 | 0.0 | 3.51 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.07 Other | | 0.1388 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14783 -23.051508 -23.051508 6.3296582 -6.5401406 8.8488428 16.680272 -23.051508 0 14800 -23.051516 -23.051516 -2.4361293 -0.38478002 -4.3514332 -2.5721748 -23.051516 0 14900 -23.051518 -23.051518 -1.1757904 -1.1203332 -1.3582546 -1.0487834 -23.051518 0 15000 -23.051518 -23.051518 -0.022589383 -0.015721268 -0.034826809 -0.01722007 -23.051518 0 15100 -23.051518 -23.051518 -0.030874595 -0.019963114 -0.056849694 -0.015810978 -23.051518 0 15200 -23.051518 -23.051518 0.00080705765 0.0005802914 0.00093939462 0.00090148692 -23.051518 0 15300 -23.051518 -23.051518 2.3607815e-05 1.1880005e-05 2.9105549e-05 2.983789e-05 -23.051518 0 15400 -23.051518 -23.051518 4.4854105e-07 2.4761983e-07 9.7931867e-07 1.1868464e-07 -23.051518 0 15500 -23.051518 -23.051518 -6.6578368e-09 -1.3210369e-08 3.2403489e-09 -1.000349e-08 -23.051518 0 15600 -23.051518 -23.051518 3.6091754e-09 6.2992961e-09 3.8197628e-09 7.0846741e-10 -23.051518 0 15700 -23.051518 -23.051518 -5.324798e-10 -1.0500628e-09 1.2988492e-09 -1.8462258e-09 -23.051518 0 15766 -23.051518 -23.051518 1.067317e-10 1.839336e-10 1.4815182e-10 -1.1890302e-11 -23.051518 0 Loop time of 1.77232 on 1 procs for 983 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 = -23.0515078982 -23.0515181942 -23.0515181942 Force two-norm initial, final = 0.0213593 2.95412e-13 Force max component initial, final = 0.0172474 1.90199e-13 Final line search alpha, max atom move = 1 1.90199e-13 Iterations, force evaluations = 983 1963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5043 | 1.5043 | 1.5043 | 0.0 | 84.87 Neigh | 0.0056958 | 0.0056958 | 0.0056958 | 0.0 | 0.32 Comm | 0.062349 | 0.062349 | 0.062349 | 0.0 | 3.52 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0013158 | 0.0013158 | 0.0013158 | 0.0 | 0.07 Other | | 0.1984 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59851 ave 59851 max 59851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59851 Ave neighs/atom = 515.957 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 : 15766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15766 -23.05022 -23.05022 7.7646371 -5.5172236 8.6851771 20.125958 -23.05022 0 15800 -23.05023 -23.05023 -0.7426438 -2.1783474 -0.44366843 0.39408448 -23.05023 0 15900 -23.050232 -23.050232 0.0057021736 0.08198916 -0.011170735 -0.053711905 -23.050232 0 16000 -23.050232 -23.050232 0.049391578 -0.037070855 0.075919378 0.10932621 -23.050232 0 16100 -23.050232 -23.050232 -0.014372786 -0.012226372 -0.016265957 -0.014626028 -23.050232 0 16200 -23.050232 -23.050232 -0.0030547016 -0.0026870353 -0.0014174696 -0.0050595998 -23.050232 0 16300 -23.050232 -23.050232 0.0002062533 0.00027826288 0.00022566236 0.00011483465 -23.050232 0 16400 -23.050232 -23.050232 -2.6772689e-05 -2.7903166e-05 -4.3215525e-05 -9.1993776e-06 -23.050232 0 16478 -23.050232 -23.050232 -3.5097318e-07 -3.9486017e-07 -3.0937435e-07 -3.4868503e-07 -23.050232 0 Loop time of 1.25466 on 1 procs for 712 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 = -23.0502201551 -23.0502315616 -23.0502315616 Force two-norm initial, final = 0.0240052 1.28366e-09 Force max component initial, final = 0.020811 4.08328e-10 Final line search alpha, max atom move = 1 4.08328e-10 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0641 | 1.0641 | 1.0641 | 0.0 | 84.81 Neigh | 0.0060313 | 0.0060313 | 0.0060313 | 0.0 | 0.48 Comm | 0.043978 | 0.043978 | 0.043978 | 0.0 | 3.51 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.08 Other | | 0.1393 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59851 ave 59851 max 59851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59851 Ave neighs/atom = 515.957 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 : 16478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16478 -23.048945 -23.048945 6.2800107 -6.0521183 8.3447296 16.547421 -23.048945 0 16500 -23.048954 -23.048954 1.8840431 0.13656879 -0.21030385 5.7258645 -23.048954 0 16600 -23.048955 -23.048955 -0.0025847235 0.13108763 0.0094520028 -0.1482938 -23.048955 0 16700 -23.048955 -23.048955 0.014790124 0.011792047 0.005992842 0.026585484 -23.048955 0 16800 -23.048955 -23.048955 6.2552642e-05 -0.00020233999 0.00028003316 0.00010996476 -23.048955 0 16802 -23.048955 -23.048955 1.7905976e-05 4.3235824e-05 -1.7639616e-05 2.812172e-05 -23.048955 0 Loop time of 0.597858 on 1 procs for 324 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 = -23.0489452542 -23.0489553439 -23.0489553439 Force two-norm initial, final = 0.0208611 9.62297e-08 Force max component initial, final = 0.0171114 4.47121e-08 Final line search alpha, max atom move = 1 4.47121e-08 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50511 | 0.50511 | 0.50511 | 0.0 | 84.49 Neigh | 0.0038662 | 0.0038662 | 0.0038662 | 0.0 | 0.65 Comm | 0.021164 | 0.021164 | 0.021164 | 0.0 | 3.54 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.03 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.07 Other | | 0.06712 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59851 ave 59851 max 59851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59851 Ave neighs/atom = 515.957 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 : 16802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16802 -23.047682 -23.047682 6.2249733 -5.8148141 8.0864197 16.403314 -23.047682 0 16900 -23.047692 -23.047692 0.0010857839 -0.024169132 -0.012129073 0.039555557 -23.047692 0 17000 -23.047692 -23.047692 1.6638225e-05 0.00086152825 -0.0010603806 0.00024876701 -23.047692 0 17100 -23.047692 -23.047692 -5.125255e-06 -2.6131311e-05 5.924001e-05 -4.8484463e-05 -23.047692 0 17165 -23.047692 -23.047692 6.9129179e-07 7.209653e-07 6.722992e-07 6.8061085e-07 -23.047692 0 Loop time of 0.665855 on 1 procs for 363 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0476819842 -23.0476918699 -23.0476918699 Force two-norm initial, final = 0.0205432 1.18082e-08 Force max component initial, final = 0.016963 2.60914e-09 Final line search alpha, max atom move = 0.5 1.30457e-09 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56139 | 0.56139 | 0.56139 | 0.0 | 84.31 Neigh | 0.0057399 | 0.0057399 | 0.0057399 | 0.0 | 0.86 Comm | 0.023621 | 0.023621 | 0.023621 | 0.0 | 3.55 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.07 Other | | 0.07454 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59851 ave 59851 max 59851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59851 Ave neighs/atom = 515.957 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 : 17165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17165 -23.046436 -23.046436 6.1484025 -5.5799194 7.8223446 16.202782 -23.046436 0 17200 -23.046445 -23.046445 0.27908199 -0.34675962 0.72108108 0.4629245 -23.046445 0 17300 -23.046445 -23.046445 -0.0099225799 -0.033922458 -0.021909853 0.026064572 -23.046445 0 17400 -23.046445 -23.046445 8.8889835e-05 -0.021380925 0.0091934413 0.012454153 -23.046445 0 17500 -23.046445 -23.046445 1.4760028e-05 9.2570363e-05 0.00027249865 -0.00032078893 -23.046445 0 17542 -23.046445 -23.046445 -7.189172e-07 5.1792976e-07 -1.3006438e-06 -1.3740375e-06 -23.046445 0 Loop time of 0.655507 on 1 procs for 377 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0464358087 -23.046445428 -23.046445428 Force two-norm initial, final = 0.0201732 4.0812e-08 Force max component initial, final = 0.0167562 9.08677e-09 Final line search alpha, max atom move = 0.5 4.54338e-09 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55601 | 0.55601 | 0.55601 | 0.0 | 84.82 Neigh | 0.0041957 | 0.0041957 | 0.0041957 | 0.0 | 0.64 Comm | 0.022867 | 0.022867 | 0.022867 | 0.0 | 3.49 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.07 Other | | 0.07187 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59915 ave 59915 max 59915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59915 Ave neighs/atom = 516.509 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 : 17542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17542 -23.045211 -23.045211 6.051987 -5.3474442 7.5532744 15.950131 -23.045211 0 17600 -23.04522 -23.04522 0.77575648 0.709607 -0.091539093 1.7092015 -23.04522 0 17700 -23.04522 -23.04522 -0.059943146 -0.2438521 0.079767409 -0.01574475 -23.04522 0 17800 -23.04522 -23.04522 -0.011830368 -0.097755885 0.087445268 -0.025180487 -23.04522 0 17900 -23.04522 -23.04522 0.0080499828 0.075514697 0.049846632 -0.10121138 -23.04522 0 18000 -23.04522 -23.04522 0.00093012172 0.0016151269 2.770008e-05 0.0011475382 -23.04522 0 18088 -23.04522 -23.04522 7.8655623e-05 1.0875011e-05 0.0001231856 0.00010190625 -23.04522 0 Loop time of 0.972397 on 1 procs for 546 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 = -23.0452106586 -23.0452199569 -23.0452199569 Force two-norm initial, final = 0.0197546 1.70409e-07 Force max component initial, final = 0.0164955 1.27401e-07 Final line search alpha, max atom move = 1 1.27401e-07 Iterations, force evaluations = 546 1091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82369 | 0.82369 | 0.82369 | 0.0 | 84.71 Neigh | 0.005193 | 0.005193 | 0.005193 | 0.0 | 0.53 Comm | 0.034151 | 0.034151 | 0.034151 | 0.0 | 3.51 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.07 Other | | 0.1085 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59867 ave 59867 max 59867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59867 Ave neighs/atom = 516.095 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 : 18088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18088 -23.04401 -23.04401 5.937347 -5.1175134 7.2801024 15.649452 -23.04401 0 18100 -23.044017 -23.044017 1.1593906 1.8116321 0.61978588 1.0467538 -23.044017 0 18200 -23.044019 -23.044019 -0.19089153 -0.0071639113 -0.33190308 -0.23360761 -23.044019 0 18300 -23.044019 -23.044019 0.0022068365 -0.04761248 5.1944018e-05 0.054181045 -23.044019 0 18400 -23.044019 -23.044019 -0.0076787884 -0.017121779 -0.0039082144 -0.0020063721 -23.044019 0 18500 -23.044019 -23.044019 0.0015414 -0.00031752082 0.00076463953 0.0041770813 -23.044019 0 18600 -23.044019 -23.044019 0.00018367821 0.00041231347 0.00015049972 -1.1778567e-05 -23.044019 0 18700 -23.044019 -23.044019 -1.3876547e-06 -5.6183246e-07 -3.215781e-07 -3.2795535e-06 -23.044019 0 18800 -23.044019 -23.044019 1.9863171e-07 3.4670363e-07 -1.1616825e-08 2.6080832e-07 -23.044019 0 18900 -23.044019 -23.044019 -1.2783855e-09 -5.0336327e-10 -1.2875302e-09 -2.0442631e-09 -23.044019 0 18973 -23.044019 -23.044019 -2.7479869e-09 -9.5487095e-10 -5.3542768e-09 -1.9348128e-09 -23.044019 0 Loop time of 1.60001 on 1 procs for 885 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 = -23.0440101353 -23.0440190656 -23.0440190656 Force two-norm initial, final = 0.0192913 6.01821e-12 Force max component initial, final = 0.0161851 5.53768e-12 Final line search alpha, max atom move = 1 5.53768e-12 Iterations, force evaluations = 885 1769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3577 | 1.3577 | 1.3577 | 0.0 | 84.85 Neigh | 0.0056849 | 0.0056849 | 0.0056849 | 0.0 | 0.36 Comm | 0.056133 | 0.056133 | 0.056133 | 0.0 | 3.51 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.07 Other | | 0.1792 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59867 ave 59867 max 59867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59867 Ave neighs/atom = 516.095 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 : 18973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18973 -23.042839 -23.042839 6.5249906 -4.6173489 8.4498969 15.742424 -23.042839 0 19000 -23.042847 -23.042847 -0.34327223 -0.66749907 0.22994732 -0.59226495 -23.042847 0 19100 -23.042847 -23.042847 0.13849796 0.40804654 -0.12997723 0.13742458 -23.042847 0 19200 -23.042847 -23.042847 -0.039030942 -0.081401112 0.0017184007 -0.037410115 -23.042847 0 19300 -23.042847 -23.042847 0.011736668 0.021241149 0.0014235952 0.01254526 -23.042847 0 19400 -23.042847 -23.042847 -0.00012027102 -0.00012812452 -0.00012214305 -0.00011054548 -23.042847 0 19500 -23.042847 -23.042847 -1.053797e-06 -1.2047213e-06 -1.0420566e-06 -9.1461319e-07 -23.042847 0 19600 -23.042847 -23.042847 -2.4679309e-09 1.4913855e-09 1.5321417e-08 -2.4216595e-08 -23.042847 0 19700 -23.042847 -23.042847 -1.2757264e-09 -1.7103317e-09 -7.5117334e-10 -1.3656743e-09 -23.042847 0 19753 -23.042847 -23.042847 -1.406395e-09 -9.1429267e-10 -3.8927432e-10 -2.9156181e-09 -23.042847 0 Loop time of 1.37373 on 1 procs for 780 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 = -23.0428386391 -23.0428474282 -23.0428474282 Force two-norm initial, final = 0.0197222 3.4187e-12 Force max component initial, final = 0.0162818 3.01551e-12 Final line search alpha, max atom move = 1 3.01551e-12 Iterations, force evaluations = 780 1559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1654 | 1.1654 | 1.1654 | 0.0 | 84.84 Neigh | 0.0056326 | 0.0056326 | 0.0056326 | 0.0 | 0.41 Comm | 0.048491 | 0.048491 | 0.048491 | 0.0 | 3.53 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.07 Other | | 0.153 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59867 ave 59867 max 59867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59867 Ave neighs/atom = 516.095 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 : 19753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19753 -23.041699 -23.041699 5.6551064 -4.6633716 6.7153698 14.913321 -23.041699 0 19800 -23.041706 -23.041706 -0.0084286495 0.62682939 -0.36506361 -0.28705173 -23.041706 0 19900 -23.041707 -23.041707 -0.17866168 -0.31000259 -0.019947409 -0.20603504 -23.041707 0 20000 -23.041707 -23.041707 0.027889564 0.016247523 0.044759857 0.022661313 -23.041707 0 20100 -23.041707 -23.041707 -0.012282929 -0.01510664 -0.0074592954 -0.014282852 -23.041707 0 20199 -23.041707 -23.041707 -0.0037746125 -0.005921871 -0.00062518274 -0.0047767838 -23.041707 0 Loop time of 0.79797 on 1 procs for 446 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 = -23.0416987229 -23.0417068023 -23.0417068023 Force two-norm initial, final = 0.0182345 7.97921e-06 Force max component initial, final = 0.0154249 6.12532e-06 Final line search alpha, max atom move = 1 6.12532e-06 Iterations, force evaluations = 446 891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67406 | 0.67406 | 0.67406 | 0.0 | 84.47 Neigh | 0.0041118 | 0.0041118 | 0.0041118 | 0.0 | 0.52 Comm | 0.028738 | 0.028738 | 0.028738 | 0.0 | 3.60 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.07 Other | | 0.09037 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59867 ave 59867 max 59867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59867 Ave neighs/atom = 516.095 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 : 20199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20199 -23.040592 -23.040592 5.4902296 -4.4473071 6.4326099 14.485386 -23.040592 0 20200 -23.040593 -23.040593 -3.8918726 -5.6446091 -2.8063196 -3.224689 -23.040593 0 20300 -23.0406 -23.0406 -0.030212118 0.21024266 -0.093558059 -0.20732095 -23.0406 0 20400 -23.0406 -23.0406 -0.013203983 -0.085879607 0.0015188557 0.044748803 -23.0406 0 20500 -23.0406 -23.0406 -0.0013859784 -0.00042231809 0.0040008498 -0.007736467 -23.0406 0 20600 -23.0406 -23.0406 0.0010722506 0.00063650078 0.0016255959 0.00095465522 -23.0406 0 20606 -23.0406 -23.0406 -0.00026557961 -4.0644747e-05 -0.00091378017 0.00015768609 -23.0406 0 Loop time of 0.739885 on 1 procs for 407 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 = -23.0405921762 -23.0405997908 -23.0405997908 Force two-norm initial, final = 0.0176534 1.27424e-06 Force max component initial, final = 0.0149828 9.4518e-07 Final line search alpha, max atom move = 1 9.4518e-07 Iterations, force evaluations = 407 813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62474 | 0.62474 | 0.62474 | 0.0 | 84.44 Neigh | 0.0057721 | 0.0057721 | 0.0057721 | 0.0 | 0.78 Comm | 0.026035 | 0.026035 | 0.026035 | 0.0 | 3.52 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.07 Other | | 0.08266 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59867 ave 59867 max 59867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59867 Ave neighs/atom = 516.095 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 : 20606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20606 -23.039522 -23.039522 6.400343 -3.9647396 7.6586571 15.507112 -23.039522 0 20700 -23.03953 -23.03953 0.042862839 -0.38411621 0.050690504 0.46201422 -23.03953 0 20800 -23.03953 -23.03953 -0.03721998 0.08732256 0.020824401 -0.2198069 -23.03953 0 20900 -23.03953 -23.03953 -0.0063668635 -0.024907955 -0.036475285 0.042282649 -23.03953 0 21000 -23.03953 -23.03953 -0.00031414832 0.00332897 -0.0037371262 -0.00053428878 -23.03953 0 21100 -23.03953 -23.03953 0.0014661806 0.00091907293 0.0022106935 0.0012687752 -23.03953 0 21200 -23.03953 -23.03953 -0.00083161905 -0.0011984288 -0.00033581543 -0.00096061289 -23.03953 0 21300 -23.03953 -23.03953 0.00028323727 6.242227e-05 0.00040226241 0.00038502712 -23.03953 0 21400 -23.03953 -23.03953 6.0290452e-05 3.1908358e-06 0.00021602631 -3.8345791e-05 -23.03953 0 21500 -23.03953 -23.03953 1.2021176e-05 -5.5517534e-06 3.6482744e-06 3.7967008e-05 -23.03953 0 21600 -23.03953 -23.03953 -1.6855486e-05 -3.6292747e-05 -3.0559391e-05 1.6285678e-05 -23.03953 0 21700 -23.03953 -23.03953 -2.3798005e-07 -4.0271209e-07 1.5480332e-07 -4.6603138e-07 -23.03953 0 21793 -23.03953 -23.03953 1.3182416e-07 5.1441111e-06 2.2449896e-06 -6.9936282e-06 -23.03953 0 Loop time of 2.08591 on 1 procs for 1187 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 = -23.0395224651 -23.0395301467 -23.0395301467 Force two-norm initial, final = 0.0189128 9.37214e-09 Force max component initial, final = 0.0160401 7.23399e-09 Final line search alpha, max atom move = 1 7.23399e-09 Iterations, force evaluations = 1187 2371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7749 | 1.7749 | 1.7749 | 0.0 | 85.09 Neigh | 0.0046451 | 0.0046451 | 0.0046451 | 0.0 | 0.22 Comm | 0.072818 | 0.072818 | 0.072818 | 0.0 | 3.49 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.01 Modify | 0.0015504 | 0.0015504 | 0.0015504 | 0.0 | 0.07 Other | | 0.2317 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59851 ave 59851 max 59851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59851 Ave neighs/atom = 515.957 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 : 21793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21793 -23.038493 -23.038493 5.1289039 -4.001232 5.8552153 13.532728 -23.038493 0 21800 -23.038498 -23.038498 -1.1267491 -1.6296822 -1.0693405 -0.68122446 -23.038498 0 21900 -23.0385 -23.0385 -0.0026396202 -0.0053602132 -0.0045863328 0.0020276854 -23.0385 0 22000 -23.0385 -23.0385 0.00099524379 0.0013438109 -0.00053392009 0.0021758406 -23.0385 0 22100 -23.0385 -23.0385 1.8405217e-06 -2.8340277e-07 2.0948299e-06 3.7101378e-06 -23.0385 0 22148 -23.0385 -23.0385 -6.0608598e-10 4.9535387e-09 -1.8820632e-09 -4.8897334e-09 -23.0385 0 Loop time of 0.616442 on 1 procs for 355 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 = -23.0384929563 -23.0384995822 -23.0384995822 Force two-norm initial, final = 0.016391 3.27633e-10 Force max component initial, final = 0.0139984 6.52886e-11 Final line search alpha, max atom move = 0.5 3.26443e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5218 | 0.5218 | 0.5218 | 0.0 | 84.65 Neigh | 0.0046129 | 0.0046129 | 0.0046129 | 0.0 | 0.75 Comm | 0.021768 | 0.021768 | 0.021768 | 0.0 | 3.53 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.07 Other | | 0.06774 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59851 ave 59851 max 59851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59851 Ave neighs/atom = 515.957 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 : 22148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22148 -23.037503 -23.037503 4.9324447 -3.7870187 5.5686164 13.015736 -23.037503 0 22200 -23.037509 -23.037509 -0.080482099 0.90722414 -0.31423767 -0.83443276 -23.037509 0 22300 -23.037509 -23.037509 -0.036290628 -0.032058184 -0.11266109 0.03584739 -23.037509 0 22400 -23.037509 -23.037509 0.0040682759 0.0022067159 0.0089868277 0.001011284 -23.037509 0 22500 -23.037509 -23.037509 -0.00092065393 0.00060898904 -0.0026224998 -0.00074845102 -23.037509 0 22549 -23.037509 -23.037509 0.00010312581 0.00013859643 6.0766378e-05 0.00011001462 -23.037509 0 Loop time of 0.709261 on 1 procs for 401 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 = -23.0375032661 -23.0375093872 -23.0375093872 Force two-norm initial, final = 0.0157244 2.96342e-07 Force max component initial, final = 0.013464 1.43376e-07 Final line search alpha, max atom move = 1 1.43376e-07 Iterations, force evaluations = 401 801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60108 | 0.60108 | 0.60108 | 0.0 | 84.75 Neigh | 0.0058374 | 0.0058374 | 0.0058374 | 0.0 | 0.82 Comm | 0.024646 | 0.024646 | 0.024646 | 0.0 | 3.47 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.07 Other | | 0.0771 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59827 ave 59827 max 59827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59827 Ave neighs/atom = 515.75 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 : 22549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22549 -23.036556 -23.036556 4.726342 -3.5750806 5.2812441 12.472862 -23.036556 0 22600 -23.036561 -23.036561 0.080711301 0.38611037 -0.21191741 0.067940945 -23.036561 0 22700 -23.036561 -23.036561 0.012257457 0.024863535 -0.0045232339 0.01643207 -23.036561 0 22800 -23.036561 -23.036561 0.002526655 0.0011099425 -0.0084590997 0.014929122 -23.036561 0 22900 -23.036561 -23.036561 0.0011671485 0.00022500526 0.0019900914 0.0012863488 -23.036561 0 22915 -23.036561 -23.036561 5.5732375e-06 3.7540125e-05 4.5953738e-05 -6.6774151e-05 -23.036561 0 Loop time of 0.65961 on 1 procs for 366 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0365557854 -23.0365613998 -23.0365613998 Force two-norm initial, final = 0.0150335 5.38187e-07 Force max component initial, final = 0.0129028 1.06379e-07 Final line search alpha, max atom move = 0.5 5.31897e-08 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55729 | 0.55729 | 0.55729 | 0.0 | 84.49 Neigh | 0.0057919 | 0.0057919 | 0.0057919 | 0.0 | 0.88 Comm | 0.023158 | 0.023158 | 0.023158 | 0.0 | 3.51 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.07 Other | | 0.07279 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59779 ave 59779 max 59779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59779 Ave neighs/atom = 515.336 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 : 22915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22915 -23.035652 -23.035652 4.5111999 -3.3657119 4.9932288 11.906083 -23.035652 0 23000 -23.035657 -23.035657 -0.0019674794 0.06282437 -0.058306148 -0.010420659 -23.035657 0 23100 -23.035657 -23.035657 0.00084828358 -0.0012647548 0.0019989219 0.0018106837 -23.035657 0 23200 -23.035657 -23.035657 9.0456207e-05 -1.1423911e-05 0.00033058867 -4.7796135e-05 -23.035657 0 23270 -23.035657 -23.035657 -2.0838735e-08 -1.0328114e-08 -7.3614381e-08 2.1426289e-08 -23.035657 0 Loop time of 0.643243 on 1 procs for 355 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.035652166 -23.0356572759 -23.0356572759 Force two-norm initial, final = 0.0143202 5.23652e-09 Force max component initial, final = 0.0123169 1.1106e-09 Final line search alpha, max atom move = 0.5 5.55302e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54242 | 0.54242 | 0.54242 | 0.0 | 84.33 Neigh | 0.0053971 | 0.0053971 | 0.0053971 | 0.0 | 0.84 Comm | 0.022682 | 0.022682 | 0.022682 | 0.0 | 3.53 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.07 Other | | 0.0722 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 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 : 23270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23270 -23.034794 -23.034794 4.2881644 -3.1585216 4.7048585 11.318156 -23.034794 0 23300 -23.034798 -23.034798 -0.57351091 1.0228969 0.18870942 -2.9321391 -23.034798 0 23400 -23.034799 -23.034799 -0.05289064 -0.089504717 -0.016010588 -0.053156615 -23.034799 0 23500 -23.034799 -23.034799 0.0018151227 0.0014923265 0.0011829737 0.002770068 -23.034799 0 23600 -23.034799 -23.034799 -1.6905602e-05 -1.5986876e-05 -1.3168137e-05 -2.1561794e-05 -23.034799 0 23625 -23.034799 -23.034799 1.4537587e-08 -1.6113672e-07 -5.2867344e-07 7.3342292e-07 -23.034799 0 Loop time of 0.630278 on 1 procs for 355 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0347938896 -23.0347985033 -23.0347985033 Force two-norm initial, final = 0.0135869 7.63064e-09 Force max component initial, final = 0.011709 1.28041e-09 Final line search alpha, max atom move = 0.5 6.40205e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53192 | 0.53192 | 0.53192 | 0.0 | 84.39 Neigh | 0.0056357 | 0.0056357 | 0.0056357 | 0.0 | 0.89 Comm | 0.022444 | 0.022444 | 0.022444 | 0.0 | 3.56 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.07 Other | | 0.06973 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 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 : 23625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23625 -23.033982 -23.033982 4.0579236 -2.9534273 4.4163967 10.710802 -23.033982 0 23700 -23.033986 -23.033986 0.067452572 0.2426434 0.061611075 -0.10189675 -23.033986 0 23800 -23.033986 -23.033986 0.15800314 0.21072394 0.16046564 0.10281983 -23.033986 0 23900 -23.033986 -23.033986 0.08959011 0.010873384 0.089167619 0.16872933 -23.033986 0 24000 -23.033986 -23.033986 0.027210085 0.11061604 -0.0079888026 -0.020996979 -23.033986 0 24100 -23.033986 -23.033986 0.0010142075 -0.012556996 0.0034255885 0.01217403 -23.033986 0 24200 -23.033986 -23.033986 -0.00065322423 2.9002829e-05 -0.00042864561 -0.0015600299 -23.033986 0 24300 -23.033986 -23.033986 0.00033708958 0.00026833911 0.00033172115 0.00041120849 -23.033986 0 24400 -23.033986 -23.033986 9.2136778e-06 0.00015987421 7.7325009e-05 -0.00020955819 -23.033986 0 24500 -23.033986 -23.033986 2.1979131e-06 7.5473203e-07 1.0725168e-05 -4.886161e-06 -23.033986 0 24600 -23.033986 -23.033986 1.6653017e-06 1.8701315e-06 1.3517994e-06 1.7739742e-06 -23.033986 0 24700 -23.033986 -23.033986 1.12411e-07 -2.649989e-06 3.4841585e-07 2.6388061e-06 -23.033986 0 24729 -23.033986 -23.033986 5.6632368e-10 -9.2387982e-09 -8.2799007e-09 1.921767e-08 -23.033986 0 Loop time of 1.92338 on 1 procs for 1104 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0339822879 -23.0339864164 -23.0339864164 Force two-norm initial, final = 0.0128354 7.45673e-11 Force max component initial, final = 0.0110809 1.98817e-11 Final line search alpha, max atom move = 0.5 9.94083e-12 Iterations, force evaluations = 1104 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6365 | 1.6365 | 1.6365 | 0.0 | 85.09 Neigh | 0.0054808 | 0.0054808 | 0.0054808 | 0.0 | 0.28 Comm | 0.067404 | 0.067404 | 0.067404 | 0.0 | 3.50 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.02 Modify | 0.0012941 | 0.0012941 | 0.0012941 | 0.0 | 0.07 Other | | 0.2123 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 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 : 24729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24729 -23.033219 -23.033219 3.8211981 -2.7503604 4.1279646 10.08599 -23.033219 0 24800 -23.033222 -23.033222 -0.207587 -0.14698812 -0.22251836 -0.25325451 -23.033222 0 24900 -23.033222 -23.033222 -0.0096575109 -0.0099797714 -0.017262399 -0.0017303624 -23.033222 0 25000 -23.033222 -23.033222 -0.0034474909 -0.0047954971 -5.9835339e-05 -0.0054871404 -23.033222 0 25100 -23.033222 -23.033222 4.0499191e-06 8.1196683e-06 6.1044619e-06 -2.0743729e-06 -23.033222 0 25130 -23.033222 -23.033222 -1.3056353e-09 1.6581891e-06 -1.9117686e-06 2.496626e-07 -23.033222 0 Loop time of 0.72357 on 1 procs for 401 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0332185502 -23.0332222086 -23.0332222086 Force two-norm initial, final = 0.0120676 6.58192e-09 Force max component initial, final = 0.0104348 1.97792e-09 Final line search alpha, max atom move = 0.5 9.88958e-10 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61024 | 0.61024 | 0.61024 | 0.0 | 84.34 Neigh | 0.0058053 | 0.0058053 | 0.0058053 | 0.0 | 0.80 Comm | 0.025577 | 0.025577 | 0.025577 | 0.0 | 3.53 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.08 Other | | 0.08128 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 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 : 25130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25130 -23.032504 -23.032504 3.5786571 -2.5492072 3.8396915 9.4454869 -23.032504 0 25200 -23.032507 -23.032507 -0.16534929 0.01475081 -0.14578497 -0.36501372 -23.032507 0 25300 -23.032507 -23.032507 -0.0051268368 -0.0041155943 -0.0051232957 -0.0061416204 -23.032507 0 25400 -23.032507 -23.032507 -5.8096773e-05 5.7524457e-05 -0.00015891157 -7.2903212e-05 -23.032507 0 25493 -23.032507 -23.032507 -8.3007547e-08 -7.9929645e-08 -1.3686363e-07 -3.222937e-08 -23.032507 0 Loop time of 0.626615 on 1 procs for 363 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0325037376 -23.0325069444 -23.0325069444 Force two-norm initial, final = 0.0112851 1.42927e-08 Force max component initial, final = 0.00977234 2.74195e-09 Final line search alpha, max atom move = 0.5 1.37098e-09 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53075 | 0.53075 | 0.53075 | 0.0 | 84.70 Neigh | 0.0019708 | 0.0019708 | 0.0019708 | 0.0 | 0.31 Comm | 0.022432 | 0.022432 | 0.022432 | 0.0 | 3.58 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.07 Other | | 0.07093 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25493 -23.031839 -23.031839 2.9697412 -3.3556695 3.5314742 8.7334189 -23.031839 0 25500 -23.031841 -23.031841 -0.26751069 -0.40076472 -0.41724761 0.01548027 -23.031841 0 25600 -23.031842 -23.031842 0.018522799 -0.14152673 0.098051565 0.099043562 -23.031842 0 25700 -23.031842 -23.031842 0.0022470249 -0.012229698 0.014566848 0.0044039252 -23.031842 0 25800 -23.031842 -23.031842 0.00035969265 -0.0011699116 -6.7621361e-05 0.0023166109 -23.031842 0 25900 -23.031842 -23.031842 0.0018545228 0.001581695 0.0030111898 0.00097068371 -23.031842 0 25935 -23.031842 -23.031842 1.1931318e-05 -0.00010221844 -0.0001068437 0.00024485609 -23.031842 0 Loop time of 0.789678 on 1 procs for 442 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 = -23.0318391014 -23.0318418507 -23.0318418507 Force two-norm initial, final = 0.0107163 3.73233e-07 Force max component initial, final = 0.00903583 2.53333e-07 Final line search alpha, max atom move = 1 2.53333e-07 Iterations, force evaluations = 442 883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67003 | 0.67003 | 0.67003 | 0.0 | 84.85 Neigh | 0.002177 | 0.002177 | 0.002177 | 0.0 | 0.28 Comm | 0.027802 | 0.027802 | 0.027802 | 0.0 | 3.52 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.07 Other | | 0.08899 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25935 -23.031227 -23.031227 3.0753918 -2.1614201 3.2638796 8.1237158 -23.031227 0 26000 -23.031229 -23.031229 0.13110555 -0.14794779 0.091722686 0.44954176 -23.031229 0 26100 -23.031229 -23.031229 0.04069141 0.2479934 0.076891116 -0.20281029 -23.031229 0 26200 -23.031229 -23.031229 0.036078229 0.025921281 0.033105734 0.049207671 -23.031229 0 26300 -23.031229 -23.031229 -0.00019634214 -0.0011516218 -0.00027882322 0.00084141858 -23.031229 0 26400 -23.031229 -23.031229 -0.0027150324 -0.0051263748 -0.006893604 0.0038748818 -23.031229 0 26500 -23.031229 -23.031229 -0.0019721753 0.0012039209 -0.0028813171 -0.0042391296 -23.031229 0 26600 -23.031229 -23.031229 -0.0028057993 -0.006640097 0.0013633466 -0.0031406476 -23.031229 0 26700 -23.031229 -23.031229 0.0012967057 -5.8683631e-05 0.0008803719 0.0030684287 -23.031229 0 26800 -23.031229 -23.031229 0.003123146 0.0033935603 0.0033208031 0.0026550747 -23.031229 0 26900 -23.031229 -23.031229 0.00040718367 0.0010030227 0.00066969939 -0.00045117109 -23.031229 0 27000 -23.031229 -23.031229 -1.6632279e-07 6.2145437e-06 4.7087514e-06 -1.1422263e-05 -23.031229 0 27001 -23.031229 -23.031229 -1.6632279e-07 6.2145437e-06 4.7087514e-06 -1.1422263e-05 -23.031229 0 Loop time of 1.87466 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 = linesearch alpha is zero Energy initial, next-to-last, final = -23.031226516 -23.0312289794 -23.0312289794 Force two-norm initial, final = 0.00968428 1.10104e-07 Force max component initial, final = 0.00840516 1.9202e-08 Final line search alpha, max atom move = 0.5 9.60098e-09 Iterations, force evaluations = 1066 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5956 | 1.5956 | 1.5956 | 0.0 | 85.12 Neigh | 0.0019143 | 0.0019143 | 0.0019143 | 0.0 | 0.10 Comm | 0.066406 | 0.066406 | 0.066406 | 0.0 | 3.54 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.02 Modify | 0.0012836 | 0.0012836 | 0.0012836 | 0.0 | 0.07 Other | | 0.2091 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27001 -23.030669 -23.030669 2.8126068 -1.9755842 2.9743058 7.4390988 -23.030669 0 27100 -23.030671 -23.030671 -0.0114752 -0.089505844 -0.0012499032 0.056330148 -23.030671 0 27200 -23.030671 -23.030671 0.00013491211 -2.5777146e-06 0.00022433514 0.00018297891 -23.030671 0 27293 -23.030671 -23.030671 1.7634896e-05 4.6881875e-07 4.1676445e-05 1.0759423e-05 -23.030671 0 Loop time of 0.520631 on 1 procs for 292 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 = -23.0306686077 -23.0306705968 -23.0306705968 Force two-norm initial, final = 0.00886239 4.77665e-08 Force max component initial, final = 0.007697 4.31219e-08 Final line search alpha, max atom move = 1 4.31219e-08 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44333 | 0.44333 | 0.44333 | 0.0 | 85.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018518 | 0.018518 | 0.018518 | 0.0 | 3.56 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.08 Other | | 0.05832 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59763 ave 59763 max 59763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59763 Ave neighs/atom = 515.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27293 -23.030163 -23.030163 2.5526401 -1.7809661 2.6876199 6.7512666 -23.030163 0 27300 -23.030164 -23.030164 -0.16624675 -0.21724399 -0.44641004 0.16491377 -23.030164 0 27400 -23.030164 -23.030164 -0.0042590024 -0.007210523 0.0040642786 -0.0096307627 -23.030164 0 27500 -23.030164 -23.030164 0.00016765295 0.0001532348 0.00019389452 0.00015582954 -23.030164 0 27600 -23.030164 -23.030164 -1.6112973e-05 -1.2966295e-05 -1.5250132e-05 -2.0122492e-05 -23.030164 0 27648 -23.030164 -23.030164 1.4924889e-09 -4.1266032e-08 -1.0129637e-09 4.6756463e-08 -23.030164 0 Loop time of 0.632383 on 1 procs for 355 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 = -23.0301626739 -23.0301643124 -23.0301643124 Force two-norm initial, final = 0.00803597 8.05473e-10 Force max component initial, final = 0.00698544 1.57924e-10 Final line search alpha, max atom move = 0.5 7.89621e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53759 | 0.53759 | 0.53759 | 0.0 | 85.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022338 | 0.022338 | 0.022338 | 0.0 | 3.53 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.07 Other | | 0.0719 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59763 ave 59763 max 59763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59763 Ave neighs/atom = 515.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27648 -23.029709 -23.029709 2.2894983 -1.5876601 2.4013252 6.0548297 -23.029709 0 27700 -23.029711 -23.029711 0.23164349 0.38517243 0.22696998 0.08278806 -23.029711 0 27800 -23.029711 -23.029711 0.0013528454 -0.0018058003 0.0063124305 -0.00044809398 -23.029711 0 27900 -23.029711 -23.029711 0.0032686101 0.0062989088 0.00075196039 0.002754961 -23.029711 0 28000 -23.029711 -23.029711 7.7480733e-06 -1.0248758e-05 2.4372175e-05 9.1208035e-06 -23.029711 0 28100 -23.029711 -23.029711 1.1888966e-05 8.5503351e-06 1.3877072e-05 1.323949e-05 -23.029711 0 28200 -23.029711 -23.029711 -2.4757668e-08 -9.099849e-09 7.4848298e-08 -1.4002145e-07 -23.029711 0 28300 -23.029711 -23.029711 -6.6695738e-11 3.3491071e-10 2.7738411e-10 -8.1238203e-10 -23.029711 0 28325 -23.029711 -23.029711 -2.4283812e-09 -1.5796142e-09 -4.52096e-09 -1.1845693e-09 -23.029711 0 Loop time of 1.18505 on 1 procs for 677 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 = -23.0297093745 -23.0297106928 -23.0297106928 Force two-norm initial, final = 0.00720163 5.11963e-12 Force max component initial, final = 0.00626495 4.6779e-12 Final line search alpha, max atom move = 1 4.6779e-12 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0089 | 1.0089 | 1.0089 | 0.0 | 85.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041881 | 0.041881 | 0.041881 | 0.0 | 3.53 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.07 Other | | 0.1332 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59763 ave 59763 max 59763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59763 Ave neighs/atom = 515.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28325 -23.029309 -23.029309 2.0236636 -1.3955475 2.1155507 5.3509877 -23.029309 0 28400 -23.02931 -23.02931 -0.014015857 -0.02248913 -0.0078239368 -0.011734505 -23.02931 0 28500 -23.02931 -23.02931 0.0012621078 0.0023095714 -0.00038568859 0.0018624405 -23.02931 0 28600 -23.02931 -23.02931 2.7491514e-05 -1.365052e-05 0.00016159424 -6.5469177e-05 -23.02931 0 28681 -23.02931 -23.02931 1.7468078e-07 1.1869457e-07 1.584213e-07 2.4692647e-07 -23.02931 0 Loop time of 0.632686 on 1 procs for 356 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 = -23.0293091976 -23.0293102278 -23.0293102278 Force two-norm initial, final = 0.00636051 4.1583e-08 Force max component initial, final = 0.00553676 1.18724e-08 Final line search alpha, max atom move = 0.5 5.93622e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5377 | 0.5377 | 0.5377 | 0.0 | 84.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022457 | 0.022457 | 0.022457 | 0.0 | 3.55 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.08 Other | | 0.07193 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59763 ave 59763 max 59763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59763 Ave neighs/atom = 515.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28681 -23.028963 -23.028963 1.7555208 -1.2045051 1.8302507 4.6408168 -23.028963 0 28700 -23.028963 -23.028963 0.42328543 0.55991231 0.30766949 0.40227449 -23.028963 0 28800 -23.028963 -23.028963 0.00024461911 8.7080378e-05 -0.00037364914 0.0010204261 -23.028963 0 28900 -23.028963 -23.028963 0.00011932259 0.00022463598 5.0152979e-05 8.3178821e-05 -23.028963 0 29000 -23.028963 -23.028963 4.8923275e-08 1.1615363e-07 1.3467243e-07 -1.0405624e-07 -23.028963 0 29100 -23.028963 -23.028963 -4.3817362e-08 -1.3880796e-07 -1.3800744e-08 2.115662e-08 -23.028963 0 29162 -23.028963 -23.028963 -3.2450954e-08 -2.7506866e-08 -4.1607662e-08 -2.8238333e-08 -23.028963 0 Loop time of 0.818765 on 1 procs for 481 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 = -23.0289625607 -23.0289633364 -23.0289633364 Force two-norm initial, final = 0.00551362 7.18549e-11 Force max component initial, final = 0.00480199 4.30531e-11 Final line search alpha, max atom move = 1 4.30531e-11 Iterations, force evaluations = 481 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69958 | 0.69958 | 0.69958 | 0.0 | 85.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028515 | 0.028515 | 0.028515 | 0.0 | 3.48 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.07 Other | | 0.08994 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59763 ave 59763 max 59763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59763 Ave neighs/atom = 515.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29162 -23.02867 -23.02867 1.4854478 -1.0144091 1.5454091 3.9253433 -23.02867 0 29200 -23.02867 -23.02867 0.005870579 0.02722091 0.033938227 -0.0435474 -23.02867 0 29300 -23.02867 -23.02867 0.0031469913 0.0014469874 0.0040039446 0.0039900418 -23.02867 0 29400 -23.02867 -23.02867 -5.3192041e-05 -6.4711823e-05 -0.00010309341 8.2291061e-06 -23.02867 0 29496 -23.02867 -23.02867 1.1479294e-06 -4.5345762e-06 4.9371032e-06 3.0412613e-06 -23.02867 0 Loop time of 0.591764 on 1 procs for 334 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 = -23.0286698159 -23.0286703716 -23.0286703716 Force two-norm initial, final = 0.00466192 7.68082e-09 Force max component initial, final = 0.00406171 5.10866e-09 Final line search alpha, max atom move = 1 5.10866e-09 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50329 | 0.50329 | 0.50329 | 0.0 | 85.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020989 | 0.020989 | 0.020989 | 0.0 | 3.55 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.07 Other | | 0.06698 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59763 ave 59763 max 59763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59763 Ave neighs/atom = 515.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29496 -23.028431 -23.028431 1.2138047 -0.82513967 1.2610064 3.2055473 -23.028431 0 29500 -23.028431 -23.028431 -3.4021836 -3.2730249 -5.0982647 -1.8352612 -23.028431 0 29600 -23.028432 -23.028432 0.0024810544 0.003435726 0.0015666603 0.0024407768 -23.028432 0 29700 -23.028432 -23.028432 -0.00033317843 0.00034424181 -0.0014595216 0.00011574452 -23.028432 0 29800 -23.028432 -23.028432 -3.4598745e-06 5.4307279e-06 3.8219521e-06 -1.9632304e-05 -23.028432 0 29900 -23.028432 -23.028432 -1.1906333e-06 -1.6468362e-06 -1.5703364e-06 -3.5472745e-07 -23.028432 0 29995 -23.028432 -23.028432 9.2345756e-07 7.280963e-07 1.1761924e-06 8.6608401e-07 -23.028432 0 Loop time of 0.854893 on 1 procs for 499 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 = -23.0284312535 -23.0284316249 -23.0284316249 Force two-norm initial, final = 0.00380634 2.17434e-09 Force max component initial, final = 0.00331694 1.21707e-09 Final line search alpha, max atom move = 1 1.21707e-09 Iterations, force evaluations = 499 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72874 | 0.72874 | 0.72874 | 0.0 | 85.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03011 | 0.03011 | 0.03011 | 0.0 | 3.52 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.07 Other | | 0.0953 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59763 ave 59763 max 59763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59763 Ave neighs/atom = 515.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29995 -23.028247 -23.028247 0.94093017 -0.63655835 0.97699605 2.4823528 -23.028247 0 30000 -23.028247 -23.028247 -0.15835712 -0.030625639 -0.086950471 -0.35749525 -23.028247 0 30100 -23.028247 -23.028247 -0.0037601973 -0.006336904 -0.0014797788 -0.003463909 -23.028247 0 30200 -23.028247 -23.028247 -0.0054309969 -0.0035205204 -0.011127629 -0.0016448412 -23.028247 0 30300 -23.028247 -23.028247 -5.5648922e-05 -3.9288017e-06 -5.1960469e-05 -0.0001110575 -23.028247 0 30333 -23.028247 -23.028247 3.436873e-05 7.9617486e-06 3.6749307e-05 5.8395135e-05 -23.028247 0 Loop time of 0.601401 on 1 procs for 338 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 = -23.0282471063 -23.0282473298 -23.0282473298 Force two-norm initial, final = 0.00294773 7.59753e-08 Force max component initial, final = 0.00256863 6.04247e-08 Final line search alpha, max atom move = 1 6.04247e-08 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51232 | 0.51232 | 0.51232 | 0.0 | 85.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021062 | 0.021062 | 0.021062 | 0.0 | 3.50 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.07 Other | | 0.0675 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59763 ave 59763 max 59763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59763 Ave neighs/atom = 515.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30333 -23.028119 -23.028119 -0.05754954 -1.8078482 0.32788908 1.3073105 -23.028119 0 30400 -23.02812 -23.02812 0.012302378 -0.010303808 0.02782343 0.019387511 -23.02812 0 30500 -23.02812 -23.02812 0.00060107235 0.00063676381 -0.00044291011 0.0016093633 -23.02812 0 30600 -23.02812 -23.02812 0.00024793687 0.00025606759 0.0001913461 0.00029639691 -23.02812 0 30697 -23.02812 -23.02812 2.8561943e-08 2.1814858e-06 -2.2957349e-06 1.999349e-07 -23.02812 0 Loop time of 0.653369 on 1 procs for 364 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.028119448 -23.0281195384 -23.0281195384 Force two-norm initial, final = 0.00239318 8.99841e-09 Force max component initial, final = 0.00187069 2.37554e-09 Final line search alpha, max atom move = 0.5 1.18777e-09 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55601 | 0.55601 | 0.55601 | 0.0 | 85.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02335 | 0.02335 | 0.02335 | 0.0 | 3.57 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.07 Other | | 0.07343 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59763 ave 59763 max 59763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59763 Ave neighs/atom = 515.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30697 -23.028047 -23.028047 0.38742591 -0.2692226 0.40645581 1.0250445 -23.028047 0 30700 -23.028047 -23.028047 0.074606333 0.4899236 -1.1238599 0.8577553 -23.028047 0 30800 -23.028047 -23.028047 -0.0023961571 -0.0077311051 0.00048329393 5.9339964e-05 -23.028047 0 30900 -23.028047 -23.028047 -2.5235223e-06 1.0184294e-05 -6.4553077e-07 -1.710933e-05 -23.028047 0 31000 -23.028047 -23.028047 1.0949898e-06 4.0610826e-07 3.2406245e-06 -3.6176335e-07 -23.028047 0 31058 -23.028047 -23.028047 1.8575248e-08 4.1211599e-08 -2.4774454e-09 1.699159e-08 -23.028047 0 Loop time of 0.631504 on 1 procs for 361 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0280473884 -23.0280474275 -23.0280474275 Force two-norm initial, final = 0.00122147 2.20306e-10 Force max component initial, final = 0.00106068 4.7236e-11 Final line search alpha, max atom move = 0.5 2.3618e-11 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53959 | 0.53959 | 0.53959 | 0.0 | 85.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022156 | 0.022156 | 0.022156 | 0.0 | 3.51 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.07 Other | | 0.06923 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59755 ave 59755 max 59755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59755 Ave neighs/atom = 515.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31058 -23.02803 -23.02803 0.11268874 -0.081992458 0.12329389 0.29676478 -23.02803 0 31100 -23.02803 -23.02803 5.4911183e-05 -0.0008971071 -0.00098344981 0.0020452905 -23.02803 0 31200 -23.02803 -23.02803 -0.00091811593 -0.00096171473 -0.00090719224 -0.0008854408 -23.02803 0 31300 -23.02803 -23.02803 0.0004484105 4.0600976e-05 0.00028716134 0.0010174692 -23.02803 0 31400 -23.02803 -23.02803 -4.295416e-06 3.7750137e-05 3.2014556e-05 -8.265094e-05 -23.02803 0 31413 -23.02803 -23.02803 3.2136392e-09 2.1854627e-06 -2.4862013e-06 3.1037956e-07 -23.02803 0 Loop time of 0.644273 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0280301768 -23.0280301804 -23.0280301804 Force two-norm initial, final = 0.00035865 1.70565e-08 Force max component initial, final = 0.000307082 3.41416e-09 Final line search alpha, max atom move = 0.5 1.70708e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54988 | 0.54988 | 0.54988 | 0.0 | 85.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022286 | 0.022286 | 0.022286 | 0.0 | 3.46 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.08 Other | | 0.0715 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59755 ave 59755 max 59755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59755 Ave neighs/atom = 515.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31413 -23.028068 -23.028068 -0.16202354 0.1050416 -0.15965522 -0.43145699 -23.028068 0 31500 -23.028068 -23.028068 0.00026810362 0.0014041828 -0.00024200346 -0.00035786845 -23.028068 0 31600 -23.028068 -23.028068 4.3833565e-07 2.8830321e-07 1.9232065e-07 8.3438308e-07 -23.028068 0 31700 -23.028068 -23.028068 -4.1148734e-08 -6.004972e-08 -2.7876337e-08 -3.5520146e-08 -23.028068 0 31800 -23.028068 -23.028068 4.3201901e-10 -9.3790664e-10 1.7752973e-09 4.5866638e-10 -23.028068 0 31811 -23.028068 -23.028068 -5.1213152e-10 -1.0881732e-10 -2.4625329e-10 -1.1813239e-09 -23.028068 0 Loop time of 0.721587 on 1 procs for 398 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 = -23.0280678152 -23.0280678213 -23.0280678213 Force two-norm initial, final = 0.000504548 1.32381e-12 Force max component initial, final = 0.000446457 1.22239e-12 Final line search alpha, max atom move = 1 1.22239e-12 Iterations, force evaluations = 398 795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6151 | 0.6151 | 0.6151 | 0.0 | 85.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0253 | 0.0253 | 0.0253 | 0.0 | 3.51 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.07 Other | | 0.08055 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31811 -23.02816 -23.02816 -0.43640915 0.29199566 -0.44243302 -1.1587901 -23.02816 0 31900 -23.02816 -23.02816 0.0051332309 -0.011023697 0.013142829 0.01328056 -23.02816 0 32000 -23.02816 -23.02816 0.00050538642 -9.888424e-06 0.00085479411 0.00067125357 -23.02816 0 32100 -23.02816 -23.02816 7.6934708e-07 2.1986966e-07 3.3063505e-06 -1.2181789e-06 -23.02816 0 32166 -23.02816 -23.02816 -1.9813339e-09 -1.1956616e-08 2.7398558e-09 3.2727588e-09 -23.02816 0 Loop time of 0.640519 on 1 procs for 355 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 = -23.0281602779 -23.0281603243 -23.0281603243 Force two-norm initial, final = 0.00136629 2.26059e-10 Force max component initial, final = 0.00119908 5.62809e-11 Final line search alpha, max atom move = 0.5 2.81405e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54675 | 0.54675 | 0.54675 | 0.0 | 85.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022271 | 0.022271 | 0.022271 | 0.0 | 3.48 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.07 Other | | 0.07096 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59731 ave 59731 max 59731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59731 Ave neighs/atom = 514.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32166 -23.028307 -23.028307 -0.71016551 0.47900116 -0.72509794 -1.8843997 -23.028307 0 32200 -23.028308 -23.028308 -0.021639493 -0.026380906 -0.016713325 -0.021824247 -23.028308 0 32300 -23.028308 -23.028308 -0.00028265697 0.00016484416 -0.00060771505 -0.00040510003 -23.028308 0 32400 -23.028308 -23.028308 -5.8337754e-07 -1.1596954e-06 -5.8165926e-07 -8.7779097e-09 -23.028308 0 32500 -23.028308 -23.028308 -4.0658721e-09 -2.3035979e-09 -3.7090699e-09 -6.1849486e-09 -23.028308 0 32579 -23.028308 -23.028308 1.7327896e-09 2.0666709e-09 3.0524944e-09 7.9203506e-11 -23.028308 0 Loop time of 0.727291 on 1 procs for 413 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 = -23.0283074887 -23.0283076131 -23.0283076131 Force two-norm initial, final = 0.00222639 4.32123e-12 Force max component initial, final = 0.00194991 3.1586e-12 Final line search alpha, max atom move = 1 3.1586e-12 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62121 | 0.62121 | 0.62121 | 0.0 | 85.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025246 | 0.025246 | 0.025246 | 0.0 | 3.47 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.07 Other | | 0.0802 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59731 ave 59731 max 59731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59731 Ave neighs/atom = 514.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32579 -23.028509 -23.028509 -0.98298633 0.66618126 -1.007697 -2.6074432 -23.028509 0 32600 -23.02851 -23.02851 -0.17287933 0.011130666 -0.13911539 -0.39065326 -23.02851 0 32700 -23.02851 -23.02851 -5.8461133e-05 -0.00017325431 -0.00028722075 0.00028509166 -23.02851 0 32800 -23.02851 -23.02851 -4.5832988e-07 -3.6426264e-07 1.2209446e-06 -2.2316716e-06 -23.02851 0 32841 -23.02851 -23.02851 4.8302884e-08 -1.2050791e-07 5.8892337e-08 2.0652422e-07 -23.02851 0 Loop time of 0.477485 on 1 procs for 262 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 = -23.0285093202 -23.0285095599 -23.0285095599 Force two-norm initial, final = 0.00308399 3.03812e-10 Force max component initial, final = 0.00269807 2.13703e-10 Final line search alpha, max atom move = 1 2.13703e-10 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40734 | 0.40734 | 0.40734 | 0.0 | 85.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016549 | 0.016549 | 0.016549 | 0.0 | 3.47 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.07 Other | | 0.05318 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59731 ave 59731 max 59731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59731 Ave neighs/atom = 514.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32841 -23.028766 -23.028766 -1.2545587 0.85366149 -1.2902768 -3.3270607 -23.028766 0 32900 -23.028766 -23.028766 0.12328551 0.060881855 0.09696463 0.21201004 -23.028766 0 33000 -23.028766 -23.028766 -0.00051191424 -0.0010317878 0.00046773921 -0.00097169416 -23.028766 0 33100 -23.028766 -23.028766 -0.0003678939 -0.00026158085 -0.00047262005 -0.0003694808 -23.028766 0 33196 -23.028766 -23.028766 -4.3248745e-09 7.3407225e-08 2.2694467e-07 -3.1332651e-07 -23.028766 0 Loop time of 0.632163 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.028765592 -23.0287659839 -23.0287659839 Force two-norm initial, final = 0.00393829 3.23544e-09 Force max component initial, final = 0.00344268 6.52106e-10 Final line search alpha, max atom move = 0.5 3.26053e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53943 | 0.53943 | 0.53943 | 0.0 | 85.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022216 | 0.022216 | 0.022216 | 0.0 | 3.51 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.07 Other | | 0.06996 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59683 ave 59683 max 59683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59683 Ave neighs/atom = 514.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33196 -23.029076 -23.029076 -1.5245603 1.0415685 -1.57288 -4.0423693 -23.029076 0 33200 -23.029076 -23.029076 -3.4603646 -4.3842609 -0.63592704 -5.3609058 -23.029076 0 33300 -23.029077 -23.029077 0.0052462863 0.0019465783 0.0042936029 0.0094986777 -23.029077 0 33400 -23.029077 -23.029077 1.0282923e-05 7.0066554e-06 -2.4316841e-07 2.4085283e-05 -23.029077 0 33500 -23.029077 -23.029077 -5.5272063e-07 -7.7244251e-07 -3.5717414e-07 -5.2854524e-07 -23.029077 0 33600 -23.029077 -23.029077 1.1379742e-10 -1.3419933e-10 -2.489393e-10 7.2453089e-10 -23.029077 0 33642 -23.029077 -23.029077 3.4403619e-10 -1.1225693e-10 8.7055042e-10 2.7381509e-10 -23.029077 0 Loop time of 0.803598 on 1 procs for 446 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 = -23.0290760685 -23.0290766488 -23.0290766488 Force two-norm initial, final = 0.00478847 1.37147e-12 Force max component initial, final = 0.00418282 9.0079e-13 Final line search alpha, max atom move = 1 9.0079e-13 Iterations, force evaluations = 446 891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68583 | 0.68583 | 0.68583 | 0.0 | 85.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027875 | 0.027875 | 0.027875 | 0.0 | 3.47 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.08 Other | | 0.08917 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59683 ave 59683 max 59683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59683 Ave neighs/atom = 514.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33642 -23.02944 -23.02944 -1.792656 1.2300283 -1.8555441 -4.7524523 -23.02944 0 33700 -23.029441 -23.029441 -0.010688022 -0.030257254 0.017092298 -0.018899109 -23.029441 0 33800 -23.029441 -23.029441 -0.00010116394 -0.00059731703 -0.00010544944 0.00039927466 -23.029441 0 33900 -23.029441 -23.029441 -2.0244263e-05 -9.0891526e-06 2.7971461e-05 -7.9615097e-05 -23.029441 0 34000 -23.029441 -23.029441 -4.0708775e-07 -4.9858431e-07 -8.4290242e-07 1.2022347e-07 -23.029441 0 34003 -23.029441 -23.029441 -2.9155801e-09 -2.2197962e-09 5.1485398e-09 -1.1675484e-08 -23.029441 0 Loop time of 0.646977 on 1 procs for 361 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0294404562 -23.0294412601 -23.0294412601 Force two-norm initial, final = 0.00563367 1.08317e-10 Force max component initial, final = 0.00491753 2.6589e-11 Final line search alpha, max atom move = 0.5 1.32945e-11 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55139 | 0.55139 | 0.55139 | 0.0 | 85.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022616 | 0.022616 | 0.022616 | 0.0 | 3.50 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.07 Other | | 0.07242 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59683 ave 59683 max 59683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59683 Ave neighs/atom = 514.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34003 -23.029858 -23.029858 -2.0584955 1.4191684 -2.1382989 -5.4563561 -23.029858 0 34100 -23.029859 -23.029859 -0.0033780326 0.0038315384 -0.010099888 -0.0038657488 -23.029859 0 34200 -23.029859 -23.029859 -0.00062673506 -0.00086986462 -0.00038860077 -0.00062173979 -23.029859 0 34300 -23.029859 -23.029859 -8.4764742e-07 -1.9807093e-06 -1.3886735e-06 8.2644053e-07 -23.029859 0 34358 -23.029859 -23.029859 4.0489772e-09 6.1051157e-09 2.851024e-09 3.1907917e-09 -23.029859 0 Loop time of 0.648288 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0298583993 -23.0298594612 -23.0298594612 Force two-norm initial, final = 0.006473 6.467e-10 Force max component initial, final = 0.00564582 1.87682e-10 Final line search alpha, max atom move = 0.5 9.3841e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55156 | 0.55156 | 0.55156 | 0.0 | 85.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022692 | 0.022692 | 0.022692 | 0.0 | 3.50 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.07 Other | | 0.07347 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59683 ave 59683 max 59683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59683 Ave neighs/atom = 514.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34358 -23.030329 -23.030329 -2.3217096 1.6091166 -2.4211665 -6.1530787 -23.030329 0 34400 -23.030331 -23.030331 0.075712617 -0.13156575 0.30925298 0.049450613 -23.030331 0 34500 -23.030331 -23.030331 0.029535155 0.047876089 0.024595949 0.016133426 -23.030331 0 34600 -23.030331 -23.030331 0.038966201 0.11197399 0.038989226 -0.034064618 -23.030331 0 34700 -23.030331 -23.030331 0.0070247952 -0.0041380358 0.028009092 -0.0027966705 -23.030331 0 34758 -23.030331 -23.030331 0.00018716544 0.00025819665 0.00012034547 0.0001829542 -23.030331 0 Loop time of 0.715097 on 1 procs for 400 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0303294764 -23.0303308293 -23.0303308293 Force two-norm initial, final = 0.00730552 9.40199e-07 Force max component initial, final = 0.00636665 2.67154e-07 Final line search alpha, max atom move = 0.5 1.33577e-07 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60985 | 0.60985 | 0.60985 | 0.0 | 85.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024935 | 0.024935 | 0.024935 | 0.0 | 3.49 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.07 Other | | 0.07968 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59683 ave 59683 max 59683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59683 Ave neighs/atom = 514.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34758 -23.030853 -23.030853 -2.58172 1.800259 -2.7040387 -6.8413802 -23.030853 0 34800 -23.030855 -23.030855 0.22704887 0.89998388 0.078974371 -0.29781163 -23.030855 0 34900 -23.030855 -23.030855 0.00039966607 0.00014996052 0.00052632981 0.00052270787 -23.030855 0 35000 -23.030855 -23.030855 5.7342504e-07 -1.872196e-06 5.7111143e-06 -2.1186433e-06 -23.030855 0 35100 -23.030855 -23.030855 2.7008145e-07 7.1483141e-07 -3.7106547e-07 4.6647839e-07 -23.030855 0 35200 -23.030855 -23.030855 -3.0355834e-08 -3.5658318e-08 -9.3051861e-10 -5.4478666e-08 -23.030855 0 35300 -23.030855 -23.030855 -7.261537e-11 4.2707149e-10 -5.6575828e-10 -7.9159323e-11 -23.030855 0 35333 -23.030855 -23.030855 -2.2198449e-11 -1.4428535e-10 1.3389219e-10 -5.620218e-11 -23.030855 0 Loop time of 1.02439 on 1 procs for 575 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 = -23.0308531945 -23.03085487 -23.03085487 Force two-norm initial, final = 0.00813009 2.60797e-13 Force max component initial, final = 0.00707875 1.49288e-13 Final line search alpha, max atom move = 1 1.49288e-13 Iterations, force evaluations = 575 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87462 | 0.87462 | 0.87462 | 0.0 | 85.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035708 | 0.035708 | 0.035708 | 0.0 | 3.49 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.07 Other | | 0.1132 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35333 -23.031429 -23.031429 -2.838672 1.9919495 -2.987277 -7.5206884 -23.031429 0 35400 -23.031431 -23.031431 -0.25310238 -0.30825479 0.11327218 -0.56432452 -23.031431 0 35500 -23.031431 -23.031431 -0.10361972 -0.1763856 0.031129988 -0.16560355 -23.031431 0 35600 -23.031431 -23.031431 -0.046898448 -0.14789551 -0.012779843 0.019980006 -23.031431 0 35700 -23.031431 -23.031431 -0.0018339415 0.096266389 -0.076318651 -0.025449562 -23.031431 0 35800 -23.031431 -23.031431 0.001111608 0.00093395688 0.00098900974 0.0014118575 -23.031431 0 35816 -23.031431 -23.031431 -5.4866757e-06 -1.0526407e-05 -2.3315731e-06 -3.6020469e-06 -23.031431 0 Loop time of 0.881602 on 1 procs for 483 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0314289837 -23.0314310119 -23.0314310119 Force two-norm initial, final = 0.00894612 3.86768e-08 Force max component initial, final = 0.0077815 1.08912e-08 Final line search alpha, max atom move = 0.5 5.4456e-09 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75001 | 0.75001 | 0.75001 | 0.0 | 85.07 Neigh | 0.0023282 | 0.0023282 | 0.0023282 | 0.0 | 0.26 Comm | 0.030432 | 0.030432 | 0.030432 | 0.0 | 3.45 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.07 Other | | 0.09804 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35816 -23.032059 -23.032059 -4.1788318 0.96691553 -3.8188326 -9.6845783 -23.032059 0 35900 -23.032062 -23.032062 -0.48116025 -0.22035429 -0.54530674 -0.67781972 -23.032062 0 36000 -23.032062 -23.032062 -0.090972043 -0.023390966 -0.076983326 -0.17254184 -23.032062 0 36100 -23.032062 -23.032062 -0.011385062 -0.011111046 -0.00033445249 -0.022709688 -23.032062 0 36200 -23.032062 -23.032062 -0.0020336962 -0.0014641365 -0.0024216162 -0.0022153358 -23.032062 0 36227 -23.032062 -23.032062 4.4931221e-06 0.0010581682 0.00053158697 -0.0015762758 -23.032062 0 Loop time of 0.749243 on 1 procs for 411 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 = -23.0320590635 -23.0320617968 -23.0320617968 Force two-norm initial, final = 0.011138 2.38683e-06 Force max component initial, final = 0.0100203 1.63091e-06 Final line search alpha, max atom move = 1 1.63091e-06 Iterations, force evaluations = 411 821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63679 | 0.63679 | 0.63679 | 0.0 | 84.99 Neigh | 0.0028989 | 0.0028989 | 0.0028989 | 0.0 | 0.39 Comm | 0.026123 | 0.026123 | 0.026123 | 0.0 | 3.49 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.07 Other | | 0.08281 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36227 -23.032742 -23.032742 -2.9902459 3.3749186 -3.5394503 -8.8062059 -23.032742 0 36300 -23.032745 -23.032745 0.027428902 0.066371349 0.036807082 -0.020891724 -23.032745 0 36400 -23.032745 -23.032745 0.0030756817 0.010915256 -0.02804106 0.026352848 -23.032745 0 36500 -23.032745 -23.032745 -7.6682693e-05 -6.8196582e-05 -9.4016766e-05 -6.783473e-05 -23.032745 0 36566 -23.032745 -23.032745 8.6505342e-08 -2.2776062e-06 -3.6431923e-06 6.1803145e-06 -23.032745 0 Loop time of 0.618603 on 1 procs for 339 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 = -23.0327423841 -23.0327451775 -23.0327451775 Force two-norm initial, final = 0.0107894 7.97961e-09 Force max component initial, final = 0.00911122 6.39441e-09 Final line search alpha, max atom move = 1 6.39441e-09 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5236 | 0.5236 | 0.5236 | 0.0 | 84.64 Neigh | 0.0056851 | 0.0056851 | 0.0056851 | 0.0 | 0.92 Comm | 0.021488 | 0.021488 | 0.021488 | 0.0 | 3.47 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.07 Other | | 0.0673 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 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 : 36566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36566 -23.033475 -23.033475 -3.5948062 2.5647945 -3.8435063 -9.5057067 -23.033475 0 36600 -23.033478 -23.033478 0.031159733 0.012698906 0.17812698 -0.097346687 -23.033478 0 36700 -23.033479 -23.033479 0.0011600332 0.0074772382 0.00068806182 -0.0046852003 -23.033479 0 36800 -23.033479 -23.033479 -0.0048244034 -0.0055891146 0.00066670685 -0.0095508025 -23.033479 0 36900 -23.033479 -23.033479 -0.00090448636 -0.00072378319 -0.0010760966 -0.0009135793 -23.033479 0 37000 -23.033479 -23.033479 2.1735203e-05 2.2966123e-05 1.8163492e-05 2.4075993e-05 -23.033479 0 37100 -23.033479 -23.033479 3.4075436e-06 1.3669105e-06 5.4451155e-06 3.4106048e-06 -23.033479 0 37200 -23.033479 -23.033479 5.3618042e-08 2.4293608e-08 1.0316294e-07 3.3397575e-08 -23.033479 0 37235 -23.033479 -23.033479 -9.7956657e-09 -7.8986015e-09 -9.173757e-09 -1.2314639e-08 -23.033479 0 Loop time of 1.21507 on 1 procs for 669 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 = -23.0334753486 -23.0334785988 -23.0334785988 Force two-norm initial, final = 0.0113437 3.20608e-11 Force max component initial, final = 0.00983476 1.2741e-11 Final line search alpha, max atom move = 1 1.2741e-11 Iterations, force evaluations = 669 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0337 | 1.0337 | 1.0337 | 0.0 | 85.07 Neigh | 0.002908 | 0.002908 | 0.002908 | 0.0 | 0.24 Comm | 0.04218 | 0.04218 | 0.04218 | 0.0 | 3.47 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.07 Other | | 0.1352 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37235 -23.034257 -23.034257 -3.8331715 2.7624865 -4.1270153 -10.134986 -23.034257 0 37300 -23.034261 -23.034261 -0.14791792 -0.30993727 -0.042858751 -0.090957731 -23.034261 0 37400 -23.034261 -23.034261 -0.054024629 -0.012524789 -0.041729174 -0.10781992 -23.034261 0 37500 -23.034261 -23.034261 -0.0010874251 -0.0004163292 -0.0018993293 -0.0009466168 -23.034261 0 37540 -23.034261 -23.034261 -0.00019803201 -0.00080214336 -0.00032567327 0.0005337206 -23.034261 0 Loop time of 0.539441 on 1 procs for 305 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 = -23.0342572434 -23.0342609449 -23.0342609449 Force two-norm initial, final = 0.0121125 1.10149e-06 Force max component initial, final = 0.0104856 8.29867e-07 Final line search alpha, max atom move = 1 8.29867e-07 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45794 | 0.45794 | 0.45794 | 0.0 | 84.89 Neigh | 0.0023098 | 0.0023098 | 0.0023098 | 0.0 | 0.43 Comm | 0.018934 | 0.018934 | 0.018934 | 0.0 | 3.51 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.07 Other | | 0.05979 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37540 -23.035087 -23.035087 -4.0657192 2.9610773 -4.4107431 -10.747492 -23.035087 0 37600 -23.035091 -23.035091 0.052117592 0.10138202 0.058032021 -0.0030612658 -23.035091 0 37700 -23.035091 -23.035091 0.023627276 0.032302554 0.019875172 0.018704102 -23.035091 0 37800 -23.035091 -23.035091 -0.00014972163 3.3752202e-05 -0.00092560327 0.00044268617 -23.035091 0 37900 -23.035091 -23.035091 -3.3030099e-05 -4.4624202e-05 -5.4470643e-05 4.5478588e-09 -23.035091 0 38000 -23.035091 -23.035091 1.4458668e-07 8.2228901e-07 -4.3737764e-07 4.8848669e-08 -23.035091 0 38099 -23.035091 -23.035091 -7.7261043e-09 2.7906232e-08 -4.4623075e-08 -6.4614701e-09 -23.035091 0 Loop time of 0.984554 on 1 procs for 559 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 = -23.0350869711 -23.035091142 -23.035091142 Force two-norm initial, final = 0.0128654 5.50658e-11 Force max component initial, final = 0.011119 4.61648e-11 Final line search alpha, max atom move = 1 4.61648e-11 Iterations, force evaluations = 559 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8384 | 0.8384 | 0.8384 | 0.0 | 85.15 Neigh | 0.0028939 | 0.0028939 | 0.0028939 | 0.0 | 0.29 Comm | 0.034243 | 0.034243 | 0.034243 | 0.0 | 3.48 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.07 Other | | 0.1082 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38099 -23.035964 -23.035964 -3.9323495 4.0193225 -4.6936013 -11.12277 -23.035964 0 38100 -23.035965 -23.035965 2.1858672 4.1670424 1.3248015 1.0657576 -23.035965 0 38200 -23.035969 -23.035969 0.46152504 0.37356955 0.22109218 0.78991339 -23.035969 0 38300 -23.035969 -23.035969 -0.17964734 -0.20423804 -0.23963631 -0.095067688 -23.035969 0 38400 -23.035969 -23.035969 -0.074689675 -0.069855691 -0.12193266 -0.032280672 -23.035969 0 38500 -23.035969 -23.035969 0.00099357883 0.010616042 -0.00093409468 -0.0067012106 -23.035969 0 38600 -23.035969 -23.035969 0.00040957339 0.00025678034 -4.7710807e-06 0.00097671091 -23.035969 0 38700 -23.035969 -23.035969 4.6779794e-06 -2.1944286e-05 -1.9870145e-05 5.5848369e-05 -23.035969 0 38800 -23.035969 -23.035969 1.5706084e-05 3.1475083e-06 3.7034043e-05 6.9366996e-06 -23.035969 0 38805 -23.035969 -23.035969 -5.7385311e-09 -7.2106089e-08 -1.7481642e-09 5.663866e-08 -23.035969 0 Loop time of 1.27913 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.035964236 -23.0359688076 -23.0359688076 Force two-norm initial, final = 0.0136449 6.20004e-09 Force max component initial, final = 0.011507 1.69985e-09 Final line search alpha, max atom move = 0.5 8.49923e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0867 | 1.0867 | 1.0867 | 0.0 | 84.96 Neigh | 0.0054419 | 0.0054419 | 0.0054419 | 0.0 | 0.43 Comm | 0.044362 | 0.044362 | 0.044362 | 0.0 | 3.47 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.07 Other | | 0.1415 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 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 : 38805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38805 -23.036887 -23.036887 -4.512162 3.3592718 -4.9758462 -11.919912 -23.036887 0 38900 -23.036892 -23.036892 0.093646898 0.089547627 0.073178652 0.11821442 -23.036892 0 39000 -23.036892 -23.036892 -0.0096572233 -0.031867597 -0.0064099782 0.0093059059 -23.036892 0 39100 -23.036892 -23.036892 -0.00031154407 -0.0011967886 -0.00042859794 0.00069075427 -23.036892 0 39200 -23.036892 -23.036892 -5.1898352e-06 -1.1934711e-05 -1.0539835e-05 6.9050412e-06 -23.036892 0 39300 -23.036892 -23.036892 -1.2442872e-07 -5.8463045e-07 -4.8910734e-07 7.0045164e-07 -23.036892 0 39400 -23.036892 -23.036892 -5.0895806e-09 -8.3118654e-09 -7.797631e-09 8.407545e-10 -23.036892 0 39461 -23.036892 -23.036892 -1.4671746e-09 -2.8386853e-09 -2.4510686e-09 8.8823004e-10 -23.036892 0 Loop time of 1.15751 on 1 procs for 656 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 = -23.0368872698 -23.0368924189 -23.0368924189 Force two-norm initial, final = 0.0143197 4.15494e-12 Force max component initial, final = 0.0123314 2.93657e-12 Final line search alpha, max atom move = 1 2.93657e-12 Iterations, force evaluations = 656 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9856 | 0.9856 | 0.9856 | 0.0 | 85.15 Neigh | 0.002944 | 0.002944 | 0.002944 | 0.0 | 0.25 Comm | 0.040314 | 0.040314 | 0.040314 | 0.0 | 3.48 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.07 Other | | 0.1277 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39461 -23.037854 -23.037854 -4.7223581 3.5645368 -5.258116 -12.473495 -23.037854 0 39500 -23.03786 -23.03786 -0.0030788165 0.057607924 -0.15107702 0.084232651 -23.03786 0 39600 -23.03786 -23.03786 -0.0033979234 0.00087354296 -0.0018210487 -0.0092462645 -23.03786 0 39700 -23.03786 -23.03786 0.00050448431 0.0002610754 0.0028109768 -0.0015585992 -23.03786 0 39800 -23.03786 -23.03786 3.633538e-05 1.6341777e-05 5.8828902e-05 3.3835461e-05 -23.03786 0 39816 -23.03786 -23.03786 -9.8429211e-08 -1.7513262e-06 1.4032881e-06 5.2750528e-08 -23.03786 0 Loop time of 0.640162 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0378541629 -23.037859813 -23.037859813 Force two-norm initial, final = 0.0150169 2.96712e-08 Force max component initial, final = 0.0129037 6.17573e-09 Final line search alpha, max atom move = 0.5 3.08787e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54207 | 0.54207 | 0.54207 | 0.0 | 84.68 Neigh | 0.0057559 | 0.0057559 | 0.0057559 | 0.0 | 0.90 Comm | 0.022148 | 0.022148 | 0.022148 | 0.0 | 3.46 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.07 Other | | 0.06963 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 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 : 39816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39816 -23.038863 -23.038863 -4.9236416 3.7719775 -5.5396553 -13.003247 -23.038863 0 39900 -23.038869 -23.038869 -0.03282845 -0.065101441 0.010899291 -0.0442832 -23.038869 0 40000 -23.038869 -23.038869 -0.0039490259 -0.0081656224 -0.00023708378 -0.0034443716 -23.038869 0 40100 -23.038869 -23.038869 -0.0027890856 -0.0083419879 -0.00031742535 0.00029215638 -23.038869 0 40200 -23.038869 -23.038869 0.0001368337 0.00014081951 0.00010544668 0.00016423491 -23.038869 0 40300 -23.038869 -23.038869 1.9086757e-06 8.7278913e-06 -2.7284019e-05 2.4282155e-05 -23.038869 0 40400 -23.038869 -23.038869 -2.4587262e-09 -1.084288e-08 2.2584817e-09 1.2082191e-09 -23.038869 0 40442 -23.038869 -23.038869 -5.7130813e-11 -1.8212495e-10 -7.1367672e-10 7.2440923e-10 -23.038869 0 Loop time of 1.13153 on 1 procs for 626 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 = -23.0388631666 -23.0388693197 -23.0388693197 Force two-norm initial, final = 0.0156916 2.0939e-12 Force max component initial, final = 0.0134514 7.49379e-13 Final line search alpha, max atom move = 1 7.49379e-13 Iterations, force evaluations = 626 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96102 | 0.96102 | 0.96102 | 0.0 | 84.93 Neigh | 0.0058842 | 0.0058842 | 0.0058842 | 0.0 | 0.52 Comm | 0.039132 | 0.039132 | 0.039132 | 0.0 | 3.46 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.07 Other | | 0.1245 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 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 : 40442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40442 -23.039912 -23.039912 -5.1151381 3.9817046 -5.8202301 -13.506889 -23.039912 0 40500 -23.039919 -23.039919 -0.1145256 -0.5882198 -0.047710199 0.2923532 -23.039919 0 40600 -23.039919 -23.039919 -0.019869981 0.0057517 -0.075013504 0.0096518602 -23.039919 0 40700 -23.039919 -23.039919 -0.0054114384 -0.0081552851 0.010477976 -0.018557006 -23.039919 0 40800 -23.039919 -23.039919 -0.0075198213 -0.01669413 -0.011212844 0.00534751 -23.039919 0 40900 -23.039919 -23.039919 6.4012634e-05 -6.3814406e-05 0.00047717749 -0.00022132518 -23.039919 0 41000 -23.039919 -23.039919 9.0022005e-05 -3.7561835e-05 0.00034794391 -4.0316056e-05 -23.039919 0 41100 -23.039919 -23.039919 0.00014827326 0.00015767601 0.00017463382 0.00011250996 -23.039919 0 41148 -23.039919 -23.039919 -1.11435e-08 -6.0169659e-08 8.9816701e-08 -6.3077541e-08 -23.039919 0 Loop time of 1.2598 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 = linesearch alpha is zero Energy initial, next-to-last, final = -23.0399124315 -23.039919085 -23.039919085 Force two-norm initial, final = 0.0163417 7.22279e-09 Force max component initial, final = 0.013972 1.64902e-09 Final line search alpha, max atom move = 0.5 8.24511e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0712 | 1.0712 | 1.0712 | 0.0 | 85.03 Neigh | 0.0056968 | 0.0056968 | 0.0056968 | 0.0 | 0.45 Comm | 0.043432 | 0.043432 | 0.043432 | 0.0 | 3.45 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.07 Other | | 0.1384 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 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 : 41148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41148 -23.041 -23.041 -5.2959052 4.1938092 -6.0995567 -13.981968 -23.041 0 41200 -23.041007 -23.041007 -0.29307912 -0.15072102 -0.20183693 -0.52667941 -23.041007 0 41300 -23.041007 -23.041007 -0.0060128855 -0.020278056 0.020116194 -0.017876794 -23.041007 0 41400 -23.041007 -23.041007 -0.00093549107 -0.0015827499 0.00035258973 -0.001576313 -23.041007 0 41500 -23.041007 -23.041007 6.5941781e-07 1.4624925e-06 1.2319476e-06 -7.1618668e-07 -23.041007 0 41600 -23.041007 -23.041007 1.5569422e-06 2.3472467e-06 -2.2930505e-06 4.6166304e-06 -23.041007 0 41700 -23.041007 -23.041007 1.9544492e-06 5.8161331e-07 2.4447911e-06 2.8369433e-06 -23.041007 0 41748 -23.041007 -23.041007 4.1406045e-07 3.4034516e-07 -9.132666e-08 9.9316284e-07 -23.041007 0 Loop time of 1.08069 on 1 procs for 600 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 = -23.0409999085 -23.0410070544 -23.0410070544 Force two-norm initial, final = 0.0169647 1.15912e-09 Force max component initial, final = 0.014463 1.02733e-09 Final line search alpha, max atom move = 1 1.02733e-09 Iterations, force evaluations = 600 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91894 | 0.91894 | 0.91894 | 0.0 | 85.03 Neigh | 0.0049109 | 0.0049109 | 0.0049109 | 0.0 | 0.45 Comm | 0.037541 | 0.037541 | 0.037541 | 0.0 | 3.47 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.07 Other | | 0.1184 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59683 ave 59683 max 59683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59683 Ave neighs/atom = 514.509 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 : 41748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41748 -23.042123 -23.042123 -5.4649287 4.4083796 -6.3773142 -14.425852 -23.042123 0 41800 -23.042131 -23.042131 -0.16151549 -0.079201174 -0.018610324 -0.38673496 -23.042131 0 41900 -23.042131 -23.042131 -0.019128521 -0.046151265 0.011211774 -0.022446072 -23.042131 0 42000 -23.042131 -23.042131 -0.015741034 -0.008971369 -0.042517375 0.0042656419 -23.042131 0 42100 -23.042131 -23.042131 -0.00052120104 0.00041380122 -0.00067385275 -0.0013035516 -23.042131 0 42132 -23.042131 -23.042131 1.2744879e-06 -2.0382203e-06 5.1288743e-06 7.3280952e-07 -23.042131 0 Loop time of 0.669537 on 1 procs for 384 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0421233319 -23.0421309567 -23.0421309567 Force two-norm initial, final = 0.0175583 9.31467e-08 Force max component initial, final = 0.0149216 1.86521e-08 Final line search alpha, max atom move = 0.5 9.32604e-09 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.568 | 0.568 | 0.568 | 0.0 | 84.83 Neigh | 0.005852 | 0.005852 | 0.005852 | 0.0 | 0.87 Comm | 0.02305 | 0.02305 | 0.02305 | 0.0 | 3.44 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.07 Other | | 0.07208 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59715 ave 59715 max 59715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59715 Ave neighs/atom = 514.784 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 : 42132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42132 -23.04328 -23.04328 -5.6211188 4.6254854 -6.653126 -14.835716 -23.04328 0 42200 -23.043288 -23.043288 0.061730551 0.097275085 0.0039824447 0.083934122 -23.043288 0 42300 -23.043288 -23.043288 0.1558715 0.37191398 -0.08936317 0.18506369 -23.043288 0 42400 -23.043288 -23.043288 0.029997214 -0.0053542923 0.068380043 0.026965891 -23.043288 0 42500 -23.043288 -23.043288 0.33130106 0.23420516 0.59461561 0.1650824 -23.043288 0 42600 -23.043288 -23.043288 0.00046951956 0.00081709519 0.0033248233 -0.0027333598 -23.043288 0 42700 -23.043288 -23.043288 8.4275873e-07 -1.6157212e-05 4.3746436e-06 1.4310844e-05 -23.043288 0 42800 -23.043288 -23.043288 8.9319148e-08 5.4535785e-08 1.298443e-07 8.3577358e-08 -23.043288 0 42890 -23.043288 -23.043288 8.4952888e-10 6.4281549e-10 1.0029299e-09 9.0284124e-10 -23.043288 0 Loop time of 1.36423 on 1 procs for 758 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 = -23.0432802014 -23.0432882854 -23.0432882854 Force two-norm initial, final = 0.0181199 1.93941e-12 Force max component initial, final = 0.0153451 1.03734e-12 Final line search alpha, max atom move = 1 1.03734e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1607 | 1.1607 | 1.1607 | 0.0 | 85.08 Neigh | 0.0058742 | 0.0058742 | 0.0058742 | 0.0 | 0.43 Comm | 0.04742 | 0.04742 | 0.04742 | 0.0 | 3.48 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.07 Other | | 0.1491 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59731 ave 59731 max 59731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59731 Ave neighs/atom = 514.922 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 : 42890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42890 -23.044468 -23.044468 -5.7633107 4.8451909 -6.9265855 -15.208538 -23.044468 0 42900 -23.044475 -23.044475 -4.5359644 -8.7950226 -6.7133032 1.9004328 -23.044475 0 43000 -23.044476 -23.044476 0.28263366 0.13221221 -0.077101477 0.79279023 -23.044476 0 43100 -23.044476 -23.044476 0.051880773 0.047828619 0.25466747 -0.14685377 -23.044476 0 43200 -23.044476 -23.044476 0.057877196 0.0093347666 0.095011131 0.069285692 -23.044476 0 43300 -23.044476 -23.044476 -0.016488241 -0.024490059 -0.014158238 -0.010816425 -23.044476 0 43400 -23.044476 -23.044476 -0.011780019 -0.0094966392 -0.012555681 -0.013287737 -23.044476 0 43500 -23.044476 -23.044476 -0.0024750425 -0.0012122161 -0.002656654 -0.0035562575 -23.044476 0 43600 -23.044476 -23.044476 -0.00018190246 -0.00011878076 -1.0522882e-05 -0.00041640375 -23.044476 0 43700 -23.044476 -23.044476 4.0113549e-06 -1.0752496e-05 3.6428567e-06 1.9143704e-05 -23.044476 0 43800 -23.044476 -23.044476 -1.3148723e-06 -8.9787019e-07 -1.6257651e-06 -1.4209816e-06 -23.044476 0 43900 -23.044476 -23.044476 4.7093876e-10 2.6833003e-10 2.9736868e-10 8.4711758e-10 -23.044476 0 43934 -23.044476 -23.044476 -1.6339467e-09 -1.7360494e-09 -2.6534215e-09 -5.1236921e-10 -23.044476 0 Loop time of 1.87143 on 1 procs for 1044 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 = -23.0444677637 -23.0444762807 -23.0444762807 Force two-norm initial, final = 0.0186466 3.37398e-12 Force max component initial, final = 0.0157302 2.74437e-12 Final line search alpha, max atom move = 1 2.74437e-12 Iterations, force evaluations = 1044 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.596 | 1.596 | 1.596 | 0.0 | 85.28 Neigh | 0.0052559 | 0.0052559 | 0.0052559 | 0.0 | 0.28 Comm | 0.06447 | 0.06447 | 0.06447 | 0.0 | 3.44 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.02 Modify | 0.0013151 | 0.0013151 | 0.0013151 | 0.0 | 0.07 Other | | 0.2041 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59708 ave 59708 max 59708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59708 Ave neighs/atom = 514.724 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 : 43934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43934 -23.045683 -23.045683 -5.890252 5.067527 -7.1971982 -15.541085 -23.045683 0 44000 -23.045692 -23.045692 -0.20304805 -0.091822729 -0.10316228 -0.41415915 -23.045692 0 44100 -23.045692 -23.045692 0.092177709 0.11100406 0.070643489 0.094885577 -23.045692 0 44200 -23.045692 -23.045692 -0.0013387611 -0.00055387783 -0.004084821 0.00062241545 -23.045692 0 44289 -23.045692 -23.045692 -3.3161068e-08 -2.0358907e-07 1.2401446e-08 9.1704417e-08 -23.045692 0 Loop time of 0.656075 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0456829931 -23.0456919102 -23.0456919102 Force two-norm initial, final = 0.0191355 3.70631e-08 Force max component initial, final = 0.0160736 7.71937e-09 Final line search alpha, max atom move = 0.5 3.85969e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55535 | 0.55535 | 0.55535 | 0.0 | 84.65 Neigh | 0.00582 | 0.00582 | 0.00582 | 0.0 | 0.89 Comm | 0.022893 | 0.022893 | 0.022893 | 0.0 | 3.49 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.07 Other | | 0.07146 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 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 : 44289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44289 -23.046923 -23.046923 -6.0006133 5.2925106 -7.4644318 -15.829919 -23.046923 0 44300 -23.04693 -23.04693 2.304006 0.15020942 -0.12805505 6.8898637 -23.04693 0 44400 -23.046932 -23.046932 -0.0157231 -0.48479896 -0.19338802 0.63101768 -23.046932 0 44500 -23.046932 -23.046932 0.038778932 0.051824343 -0.12040515 0.1849176 -23.046932 0 44600 -23.046932 -23.046932 0.028682786 0.12028081 -0.090753509 0.056521057 -23.046932 0 44700 -23.046932 -23.046932 0.012157229 0.01318992 0.01452224 0.0087595283 -23.046932 0 44800 -23.046932 -23.046932 9.1448355e-06 -9.6841869e-05 8.5849011e-05 3.8427365e-05 -23.046932 0 44900 -23.046932 -23.046932 -9.2502162e-05 -2.1178319e-05 -0.00016193643 -9.4391733e-05 -23.046932 0 44995 -23.046932 -23.046932 1.8618479e-09 1.1564048e-08 -2.3191242e-08 1.7212739e-08 -23.046932 0 Loop time of 1.25636 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 = linesearch alpha is zero Energy initial, next-to-last, final = -23.0469225717 -23.046931849 -23.046931849 Force two-norm initial, final = 0.0195835 4.24924e-10 Force max component initial, final = 0.0163718 1.01127e-10 Final line search alpha, max atom move = 0.5 5.05636e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0696 | 1.0696 | 1.0696 | 0.0 | 85.13 Neigh | 0.0052998 | 0.0052998 | 0.0052998 | 0.0 | 0.42 Comm | 0.043466 | 0.043466 | 0.043466 | 0.0 | 3.46 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.07 Other | | 0.137 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 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 : 44995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44995 -23.048183 -23.048183 -6.0929774 5.5201268 -7.7276803 -16.071379 -23.048183 0 45000 -23.048189 -23.048189 2.9940478 8.5050374 6.3566527 -5.8795467 -23.048189 0 45100 -23.048192 -23.048192 0.28878873 0.58842398 0.35390259 -0.075960382 -23.048192 0 45200 -23.048192 -23.048192 0.015899315 0.073839168 -0.059530949 0.033389726 -23.048192 0 45300 -23.048192 -23.048192 0.024245822 -0.01827936 0.022868389 0.068148437 -23.048192 0 45400 -23.048192 -23.048192 -0.024329587 -0.016484136 -0.021747868 -0.034756758 -23.048192 0 45500 -23.048192 -23.048192 0.0030624505 0.018812819 0.0022117655 -0.011837233 -23.048192 0 45600 -23.048192 -23.048192 0.0020297966 0.0011273039 0.0017895955 0.0031724903 -23.048192 0 45700 -23.048192 -23.048192 -4.3694154e-05 -4.1397866e-05 -5.0670745e-05 -3.9013852e-05 -23.048192 0 45704 -23.048192 -23.048192 4.6764481e-06 -8.38942e-05 -6.340131e-05 0.00016132485 -23.048192 0 Loop time of 1.30111 on 1 procs for 709 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 = -23.0481828694 -23.0481924598 -23.0481924598 Force two-norm initial, final = 0.0199874 5.18337e-07 Force max component initial, final = 0.0166209 1.66842e-07 Final line search alpha, max atom move = 0.5 8.34211e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1061 | 1.1061 | 1.1061 | 0.0 | 85.01 Neigh | 0.0049651 | 0.0049651 | 0.0049651 | 0.0 | 0.38 Comm | 0.044958 | 0.044958 | 0.044958 | 0.0 | 3.46 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.02 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.07 Other | | 0.1439 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 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 : 45704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45704 -23.04946 -23.04946 -6.1658457 5.750249 -7.9863419 -16.261444 -23.04946 0 45800 -23.04947 -23.04947 -0.56588753 -1.1739227 0.23187957 -0.75561942 -23.04947 0 45900 -23.04947 -23.04947 0.12088158 0.038752204 0.24735895 0.076533584 -23.04947 0 46000 -23.04947 -23.04947 -0.038325906 -0.041957362 -0.012631805 -0.060388552 -23.04947 0 46100 -23.04947 -23.04947 0.019755626 -0.043301207 0.048158307 0.054409779 -23.04947 0 46200 -23.04947 -23.04947 0.00043673562 -0.00010208342 0.00069749427 0.000714796 -23.04947 0 46300 -23.04947 -23.04947 0.00053128677 0.00051773155 0.00066700761 0.00040912114 -23.04947 0 46393 -23.04947 -23.04947 1.9722099e-05 3.1222376e-05 1.7073916e-05 1.0870004e-05 -23.04947 0 Loop time of 1.23402 on 1 procs for 689 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 = -23.0494599248 -23.0494697732 -23.0494697732 Force two-norm initial, final = 0.0203437 3.87925e-08 Force max component initial, final = 0.0168169 3.22869e-08 Final line search alpha, max atom move = 1 3.22869e-08 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0484 | 1.0484 | 1.0484 | 0.0 | 84.96 Neigh | 0.0054882 | 0.0054882 | 0.0054882 | 0.0 | 0.44 Comm | 0.042958 | 0.042958 | 0.042958 | 0.0 | 3.48 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.07 Other | | 0.1361 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 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 : 46393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46393 -23.050749 -23.050749 -6.2176273 5.9830694 -8.2394576 -16.396494 -23.050749 0 46400 -23.050756 -23.050756 -0.11387817 -0.87238251 -0.96421864 1.4949666 -23.050756 0 46500 -23.050759 -23.050759 0.27962797 0.087522053 -0.0098846037 0.76124645 -23.050759 0 46600 -23.050759 -23.050759 0.064326195 0.0052735317 0.13509275 0.052612306 -23.050759 0 46700 -23.050759 -23.050759 -0.021826811 0.0070347069 -0.043456018 -0.029059123 -23.050759 0 46800 -23.050759 -23.050759 -0.0014242979 0.0013385039 -0.0017042168 -0.0039071808 -23.050759 0 46900 -23.050759 -23.050759 0.00025044136 0.00032071275 7.2851645e-05 0.00035775969 -23.050759 0 47000 -23.050759 -23.050759 2.6628239e-05 -1.2535551e-05 -8.5618701e-05 0.00017803897 -23.050759 0 47100 -23.050759 -23.050759 1.498909e-06 1.4268951e-06 1.5731314e-06 1.4967003e-06 -23.050759 0 47200 -23.050759 -23.050759 -7.2563892e-06 -6.4223141e-06 -8.2622235e-06 -7.0846299e-06 -23.050759 0 47240 -23.050759 -23.050759 -2.7451196e-07 9.9352453e-08 -6.6131176e-07 -2.6157658e-07 -23.050759 0 Loop time of 1.51649 on 1 procs for 847 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 = -23.050749423 -23.0507594681 -23.0507594681 Force two-norm initial, final = 0.0206493 1.13813e-09 Force max component initial, final = 0.0169559 6.8386e-10 Final line search alpha, max atom move = 1 6.8386e-10 Iterations, force evaluations = 847 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.292 | 1.292 | 1.292 | 0.0 | 85.20 Neigh | 0.0047669 | 0.0047669 | 0.0047669 | 0.0 | 0.31 Comm | 0.052293 | 0.052293 | 0.052293 | 0.0 | 3.45 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.07 Other | | 0.1661 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 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 : 47240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47240 -23.052048 -23.052048 -7.6928307 5.4398937 -8.5673859 -19.951 -23.052048 0 47300 -23.052059 -23.052059 -0.81529767 -1.2520705 -1.5912988 0.3974762 -23.052059 0 47400 -23.05206 -23.05206 0.031500639 0.058185001 -0.12232854 0.15864545 -23.05206 0 47500 -23.05206 -23.05206 -0.036564642 -0.08941035 -0.015639298 -0.0046442761 -23.05206 0 47600 -23.05206 -23.05206 0.001045564 -0.0009188064 0.002933485 0.0011220133 -23.05206 0 47700 -23.05206 -23.05206 0.003579178 0.0057054528 -0.0084269824 0.013459064 -23.05206 0 47800 -23.05206 -23.05206 -0.0011452499 0.00056431767 -0.00060112058 -0.0033989467 -23.05206 0 47900 -23.05206 -23.05206 0.00026888352 -0.00042363935 0.00046667191 0.00076361801 -23.05206 0 48000 -23.05206 -23.05206 -1.5395906e-05 -1.8248065e-06 -3.1258736e-06 -4.1237037e-05 -23.05206 0 48100 -23.05206 -23.05206 1.9138723e-07 9.2508437e-08 1.0098709e-07 3.8066616e-07 -23.05206 0 48200 -23.05206 -23.05206 -7.3042146e-09 -8.1704257e-09 -8.1521098e-09 -5.5901084e-09 -23.05206 0 48300 -23.05206 -23.05206 1.4753203e-10 1.887629e-10 -2.8985729e-10 5.4369047e-10 -23.05206 0 48304 -23.05206 -23.05206 -2.7160028e-10 -3.6955121e-10 -4.0941579e-10 -3.5833856e-11 -23.05206 0 Loop time of 1.89304 on 1 procs for 1064 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 = -23.052048241 -23.0520595912 -23.0520595912 Force two-norm initial, final = 0.0237673 6.41229e-13 Force max component initial, final = 0.0206309 4.23356e-13 Final line search alpha, max atom move = 1 4.23356e-13 Iterations, force evaluations = 1064 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6109 | 1.6109 | 1.6109 | 0.0 | 85.10 Neigh | 0.0083926 | 0.0083926 | 0.0083926 | 0.0 | 0.44 Comm | 0.065646 | 0.065646 | 0.065646 | 0.0 | 3.47 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.02 Modify | 0.0013156 | 0.0013156 | 0.0013156 | 0.0 | 0.07 Other | | 0.2065 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 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 : 48304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48304 -23.053353 -23.053353 -6.2620377 6.4628004 -8.7346858 -16.514228 -23.053353 0 48400 -23.053363 -23.053363 -0.64901329 -0.0040400319 -0.48136675 -1.4616331 -23.053363 0 48500 -23.053364 -23.053364 -0.04805951 0.11694755 -0.19341743 -0.067708652 -23.053364 0 48600 -23.053364 -23.053364 0.063553078 0.038396488 0.037498729 0.11476402 -23.053364 0 48700 -23.053364 -23.053364 -0.00094291771 0.0060491265 -0.0094040369 0.00052615723 -23.053364 0 48800 -23.053364 -23.053364 0.00497083 0.00029193847 -0.0027524294 0.017372981 -23.053364 0 48900 -23.053364 -23.053364 0.002782222 0.002001538 0.0035962504 0.0027488776 -23.053364 0 49000 -23.053364 -23.053364 0.001042704 0.0015086324 0.00083176758 0.00078771209 -23.053364 0 49017 -23.053364 -23.053364 3.1922467e-05 2.7823099e-05 3.4580095e-05 3.3364205e-05 -23.053364 0 Loop time of 1.28482 on 1 procs for 713 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 = -23.053353459 -23.053363697 -23.053363697 Force two-norm initial, final = 0.0211265 6.38123e-07 Force max component initial, final = 0.0170763 1.26271e-07 Final line search alpha, max atom move = 0.5 6.31356e-08 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0913 | 1.0913 | 1.0913 | 0.0 | 84.94 Neigh | 0.0058329 | 0.0058329 | 0.0058329 | 0.0 | 0.45 Comm | 0.04477 | 0.04477 | 0.04477 | 0.0 | 3.48 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.07 Other | | 0.1418 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 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 : 49017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49017 -23.054655 -23.054655 -6.2404143 6.7023298 -8.9667129 -16.45686 -23.054655 0 49100 -23.054665 -23.054665 0.4814474 0.080911235 1.0163241 0.34710682 -23.054665 0 49200 -23.054665 -23.054665 0.041855893 -0.20792442 0.088961032 0.24453107 -23.054665 0 49300 -23.054665 -23.054665 0.017349844 0.039864321 -0.057559072 0.069744282 -23.054665 0 49400 -23.054665 -23.054665 -0.0044920799 0.0073023861 -0.016323263 -0.0044553631 -23.054665 0 49500 -23.054665 -23.054665 -0.0023982266 -0.0017542487 -0.00048740165 -0.0049530293 -23.054665 0 49600 -23.054665 -23.054665 -0.00052704465 -0.0010448014 -0.00026975042 -0.00026658211 -23.054665 0 49700 -23.054665 -23.054665 -0.00017920361 -0.00043518361 -0.00023694933 0.0001345221 -23.054665 0 49723 -23.054665 -23.054665 -1.5229027e-07 -1.0327129e-06 5.3337667e-06 -4.7579247e-06 -23.054665 0 Loop time of 1.29027 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0546547431 -23.054664948 -23.054664948 Force two-norm initial, final = 0.0212583 1.37429e-07 Force max component initial, final = 0.0170163 2.80927e-08 Final line search alpha, max atom move = 0.5 1.40464e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0967 | 1.0967 | 1.0967 | 0.0 | 85.00 Neigh | 0.0057144 | 0.0057144 | 0.0057144 | 0.0 | 0.44 Comm | 0.044586 | 0.044586 | 0.044586 | 0.0 | 3.46 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.07 Other | | 0.1422 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 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 : 49723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49723 -23.055947 -23.055947 -6.1907384 6.9434372 -9.1896495 -16.326003 -23.055947 0 49800 -23.055957 -23.055957 0.25693341 1.1424611 -0.33216314 -0.03949774 -23.055957 0 49900 -23.055957 -23.055957 -0.0082130227 -0.34560915 0.3518721 -0.030902019 -23.055957 0 50000 -23.055957 -23.055957 -0.015293576 0.040529175 -0.12550941 0.039099506 -23.055957 0 50100 -23.055957 -23.055957 -0.00091216313 -0.023610906 -0.0040456761 0.024920093 -23.055957 0 50200 -23.055957 -23.055957 0.0011475162 0.0055208787 0.00089513823 -0.0029734683 -23.055957 0 50300 -23.055957 -23.055957 -0.00067466096 -0.00091151582 -0.00033453778 -0.00077792927 -23.055957 0 50377 -23.055957 -23.055957 -7.201379e-05 -8.983762e-05 -4.3786843e-05 -8.2416907e-05 -23.055957 0 Loop time of 1.19688 on 1 procs for 654 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 = -23.0559473574 -23.0559574431 -23.0559574431 Force two-norm initial, final = 0.0213251 1.40886e-07 Force max component initial, final = 0.0168804 9.28824e-08 Final line search alpha, max atom move = 1 9.28824e-08 Iterations, force evaluations = 654 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.017 | 1.017 | 1.017 | 0.0 | 84.97 Neigh | 0.0059288 | 0.0059288 | 0.0059288 | 0.0 | 0.50 Comm | 0.041484 | 0.041484 | 0.041484 | 0.0 | 3.47 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.07 Other | | 0.1315 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 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 : 50377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50377 -23.057225 -23.057225 -6.1111232 7.1857477 -9.4023423 -16.116775 -23.057225 0 50400 -23.057233 -23.057233 -0.35376261 1.077475 -1.1349266 -1.0038363 -23.057233 0 50500 -23.057235 -23.057235 0.27047913 1.0630615 0.31262986 -0.56425402 -23.057235 0 50600 -23.057235 -23.057235 0.062314563 -0.10868975 0.22492473 0.070708707 -23.057235 0 50700 -23.057235 -23.057235 -0.068572301 -0.11156793 -0.053689459 -0.040459511 -23.057235 0 50800 -23.057235 -23.057235 -0.0086223279 -0.013666684 -0.009221423 -0.0029788769 -23.057235 0 50900 -23.057235 -23.057235 -0.0017916148 -0.0026477573 -0.0038692257 0.0011421388 -23.057235 0 51000 -23.057235 -23.057235 -0.0017910545 -0.0051747552 -0.0037856156 0.0035872073 -23.057235 0 51100 -23.057235 -23.057235 -1.3958069e-05 1.4406131e-05 0.00010723229 -0.00016351263 -23.057235 0 51200 -23.057235 -23.057235 0.00011211648 0.00020004412 0.00013778033 -1.4750105e-06 -23.057235 0 51300 -23.057235 -23.057235 2.7811764e-06 -5.3053152e-06 1.3618099e-07 1.3512663e-05 -23.057235 0 51400 -23.057235 -23.057235 -2.7130666e-05 -3.0166819e-05 -4.1274187e-05 -9.9509921e-06 -23.057235 0 51434 -23.057235 -23.057235 -5.1365244e-08 -7.2268951e-07 8.1057438e-07 -2.419806e-07 -23.057235 0 Loop time of 1.88818 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0572249844 -23.0572348575 -23.0572348575 Force two-norm initial, final = 0.021324 6.8486e-09 Force max component initial, final = 0.0166635 1.34151e-09 Final line search alpha, max atom move = 0.5 6.70756e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6085 | 1.6085 | 1.6085 | 0.0 | 85.19 Neigh | 0.0058248 | 0.0058248 | 0.0058248 | 0.0 | 0.31 Comm | 0.065503 | 0.065503 | 0.065503 | 0.0 | 3.47 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.02 Modify | 0.0013711 | 0.0013711 | 0.0013711 | 0.0 | 0.07 Other | | 0.2067 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 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 : 51434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51434 -23.058481 -23.058481 -5.9994918 7.4290221 -9.6034679 -15.82403 -23.058481 0 51500 -23.05849 -23.05849 -0.34266779 0.30785189 -0.17497693 -1.1608783 -23.05849 0 51600 -23.05849 -23.05849 0.0047895524 -0.19285941 0.22220153 -0.014973466 -23.05849 0 51700 -23.05849 -23.05849 0.046235394 -0.072165371 0.13755404 0.07331751 -23.05849 0 51800 -23.05849 -23.05849 -0.0076421288 0.012618511 -0.018213469 -0.017331428 -23.05849 0 51900 -23.05849 -23.05849 0.011864686 0.0086659715 0.010546781 0.016381305 -23.05849 0 52000 -23.05849 -23.05849 0.00326016 0.014364769 -0.0075889923 0.0030047032 -23.05849 0 52100 -23.05849 -23.05849 -0.0036568718 -0.0071645239 -0.0017019543 -0.0021041373 -23.05849 0 52140 -23.05849 -23.05849 1.6518191e-07 -4.1656038e-07 1.6028567e-05 -1.5116461e-05 -23.05849 0 Loop time of 1.27085 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0584808738 -23.0584904384 -23.0584904384 Force two-norm initial, final = 0.0212521 9.95924e-07 Force max component initial, final = 0.0163603 1.97103e-07 Final line search alpha, max atom move = 0.5 9.85516e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0798 | 1.0798 | 1.0798 | 0.0 | 84.97 Neigh | 0.0046909 | 0.0046909 | 0.0046909 | 0.0 | 0.37 Comm | 0.044046 | 0.044046 | 0.044046 | 0.0 | 3.47 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.07 Other | | 0.1412 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 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 : 52140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52140 -23.059708 -23.059708 -5.8541793 7.6724237 -9.7918755 -15.443086 -23.059708 0 52200 -23.059717 -23.059717 0.091150903 0.049286322 -0.21208966 0.43625605 -23.059717 0 52300 -23.059717 -23.059717 0.052985056 -0.064096286 0.0024531857 0.22059827 -23.059717 0 52400 -23.059717 -23.059717 0.00089647481 0.0023387956 0.0019306459 -0.0015800171 -23.059717 0 52495 -23.059717 -23.059717 4.5067227e-06 0.00027304425 -0.00014757435 -0.00011194973 -23.059717 0 Loop time of 0.624969 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0597078478 -23.059717007 -23.059717007 Force two-norm initial, final = 0.0211074 1.33363e-06 Force max component initial, final = 0.0159659 3.39712e-07 Final line search alpha, max atom move = 0.5 1.69856e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52932 | 0.52932 | 0.52932 | 0.0 | 84.70 Neigh | 0.005501 | 0.005501 | 0.005501 | 0.0 | 0.88 Comm | 0.021909 | 0.021909 | 0.021909 | 0.0 | 3.51 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.07 Other | | 0.0677 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 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 : 52495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52495 -23.060898 -23.060898 -5.6732457 7.9156048 -9.9663365 -14.969005 -23.060898 0 52500 -23.060904 -23.060904 3.7741051 10.524559 2.4017325 -1.6039763 -23.060904 0 52600 -23.060907 -23.060907 -0.0083557246 0.031758537 -0.036435147 -0.020390564 -23.060907 0 52700 -23.060907 -23.060907 0.026616595 0.0088181715 0.079926348 -0.0088947347 -23.060907 0 52800 -23.060907 -23.060907 -0.00044619834 -0.0046919865 -0.0024730074 0.0058263988 -23.060907 0 52855 -23.060907 -23.060907 8.5309554e-06 0.00023999115 7.2203286e-05 -0.00028660157 -23.060907 0 Loop time of 0.642687 on 1 procs for 360 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.060898304 -23.0609069665 -23.0609069665 Force two-norm initial, final = 0.0208891 1.55633e-06 Force max component initial, final = 0.0154752 3.31001e-07 Final line search alpha, max atom move = 0.5 1.655e-07 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54392 | 0.54392 | 0.54392 | 0.0 | 84.63 Neigh | 0.0050187 | 0.0050187 | 0.0050187 | 0.0 | 0.78 Comm | 0.022567 | 0.022567 | 0.022567 | 0.0 | 3.51 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.07 Other | | 0.07061 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 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 : 52855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52855 -23.062045 -23.062045 -5.8176537 7.3068953 -10.307758 -14.452098 -23.062045 0 52900 -23.062053 -23.062053 0.98226563 -0.10195859 2.6290518 0.41970365 -23.062053 0 53000 -23.062053 -23.062053 0.034331245 -0.053663487 0.10796262 0.048694602 -23.062053 0 53100 -23.062053 -23.062053 0.0058509876 0.017795628 -0.0010506124 0.00080794717 -23.062053 0 53200 -23.062053 -23.062053 -4.0191907e-06 4.9189272e-05 7.6794463e-05 -0.00013804131 -23.062053 0 53217 -23.062053 -23.062053 3.6879568e-07 1.2438584e-06 -3.3662354e-06 3.228764e-06 -23.062053 0 Loop time of 0.65027 on 1 procs for 362 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.062045186 -23.0620532876 -23.0620532876 Force two-norm initial, final = 0.0203963 6.00544e-08 Force max component initial, final = 0.0149403 1.42638e-08 Final line search alpha, max atom move = 0.5 7.13189e-09 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55008 | 0.55008 | 0.55008 | 0.0 | 84.59 Neigh | 0.0057421 | 0.0057421 | 0.0057421 | 0.0 | 0.88 Comm | 0.022982 | 0.022982 | 0.022982 | 0.0 | 3.53 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.07 Other | | 0.07089 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 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 : 53217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53217 -23.06314 -23.06314 -5.20083 8.3905532 -10.269593 -13.723451 -23.06314 0 53300 -23.063147 -23.063147 -0.05963888 -0.081158044 -0.056144315 -0.041614283 -23.063147 0 53400 -23.063147 -23.063147 -0.010950386 -0.067170015 0.03355566 0.00076319701 -23.063147 0 53500 -23.063147 -23.063147 -0.0046806956 -0.0081680967 0.0007848264 -0.0066588166 -23.063147 0 53600 -23.063147 -23.063147 0.0082404798 0.0030063945 0.004721199 0.016993846 -23.063147 0 53700 -23.063147 -23.063147 0.00027737477 0.00031760512 0.00048474708 2.9772105e-05 -23.063147 0 53775 -23.063147 -23.063147 4.084753e-05 -0.00027105028 -2.8155324e-05 0.0004217482 -23.063147 0 Loop time of 1.02162 on 1 procs for 558 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 = -23.0631398739 -23.0631472668 -23.0631472668 Force two-norm initial, final = 0.0202298 5.2459e-07 Force max component initial, final = 0.0141866 4.35986e-07 Final line search alpha, max atom move = 1 4.35986e-07 Iterations, force evaluations = 558 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8665 | 0.8665 | 0.8665 | 0.0 | 84.82 Neigh | 0.0057549 | 0.0057549 | 0.0057549 | 0.0 | 0.56 Comm | 0.035681 | 0.035681 | 0.035681 | 0.0 | 3.49 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.07 Other | | 0.1128 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 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 : 53775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53775 -23.064173 -23.064173 -4.9029507 8.6264763 -10.393226 -12.942103 -23.064173 0 53800 -23.064179 -23.064179 0.012677788 0.85117277 0.45176403 -1.2649034 -23.064179 0 53900 -23.064179 -23.064179 0.38726347 -0.14181298 0.70649084 0.59711255 -23.064179 0 54000 -23.06418 -23.06418 -0.010032162 -0.07781223 -0.0054161802 0.053131924 -23.06418 0 54100 -23.06418 -23.06418 -0.018191695 -0.045904513 -0.065255579 0.056585008 -23.06418 0 54200 -23.06418 -23.06418 -0.0025511393 0.00024553787 -0.0030778092 -0.0048211465 -23.06418 0 54300 -23.06418 -23.06418 -0.0006016691 -0.0054663667 -0.00079363628 0.0044549957 -23.06418 0 54400 -23.06418 -23.06418 0.001243721 0.0014201261 0.0016759013 0.00063513568 -23.06418 0 54481 -23.06418 -23.06418 -1.3382205e-07 7.953171e-07 -1.750392e-06 5.536087e-07 -23.06418 0 Loop time of 1.27108 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0641729203 -23.0641795649 -23.0641795649 Force two-norm initial, final = 0.0197938 5.25451e-08 Force max component initial, final = 0.0133785 1.07066e-08 Final line search alpha, max atom move = 0.5 5.35328e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0797 | 1.0797 | 1.0797 | 0.0 | 84.94 Neigh | 0.0057826 | 0.0057826 | 0.0057826 | 0.0 | 0.45 Comm | 0.044231 | 0.044231 | 0.044231 | 0.0 | 3.48 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.07 Other | | 0.1403 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 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 : 54481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54481 -23.065135 -23.065135 -4.5633168 8.8584968 -10.496993 -12.051454 -23.065135 0 54500 -23.06514 -23.06514 -1.1440393 -1.7732096 -1.5153248 -0.14358336 -23.06514 0 54600 -23.065141 -23.065141 -0.38812324 -0.0020074874 -0.78341417 -0.37894806 -23.065141 0 54700 -23.065141 -23.065141 -0.09126412 -0.072935523 -0.033762118 -0.16709472 -23.065141 0 54800 -23.065141 -23.065141 -0.02976576 -0.056761109 -0.01832341 -0.014212761 -23.065141 0 54900 -23.065141 -23.065141 0.00065097045 -0.0022116661 0.0001515943 0.0040129831 -23.065141 0 54924 -23.065141 -23.065141 2.2858166e-05 -0.00038176996 0.00045256976 -2.2252956e-06 -23.065141 0 Loop time of 0.802113 on 1 procs for 443 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0651353398 -23.0651411781 -23.0651411781 Force two-norm initial, final = 0.0192949 1.0286e-06 Force max component initial, final = 0.0124575 4.67821e-07 Final line search alpha, max atom move = 0.5 2.33911e-07 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68032 | 0.68032 | 0.68032 | 0.0 | 84.82 Neigh | 0.0055926 | 0.0055926 | 0.0055926 | 0.0 | 0.70 Comm | 0.027887 | 0.027887 | 0.027887 | 0.0 | 3.48 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.07 Other | | 0.08762 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 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 : 54924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54924 -23.066018 -23.066018 -4.1807394 9.0840611 -10.579081 -11.047199 -23.066018 0 55000 -23.066023 -23.066023 0.2579909 0.20723165 0.27682733 0.28991373 -23.066023 0 55100 -23.066023 -23.066023 0.0046333145 -0.055084645 0.024290803 0.044693786 -23.066023 0 55200 -23.066023 -23.066023 0.00045339989 0.0029003222 0.0012935114 -0.0028336339 -23.066023 0 55279 -23.066023 -23.066023 2.2993766e-06 4.0860436e-05 -9.0933893e-06 -2.4868917e-05 -23.066023 0 Loop time of 0.642265 on 1 procs for 355 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0660178778 -23.0660228716 -23.0660228716 Force two-norm initial, final = 0.0187406 7.61157e-07 Force max component initial, final = 0.0114191 1.63744e-07 Final line search alpha, max atom move = 0.5 8.18718e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5435 | 0.5435 | 0.5435 | 0.0 | 84.62 Neigh | 0.0053928 | 0.0053928 | 0.0053928 | 0.0 | 0.84 Comm | 0.022356 | 0.022356 | 0.022356 | 0.0 | 3.48 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.07 Other | | 0.07051 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 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 : 55279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55279 -23.066811 -23.066811 -3.7546021 9.3031362 -10.639457 -9.9274856 -23.066811 0 55300 -23.066815 -23.066815 0.2515181 0.24785908 0.15612943 0.35056581 -23.066815 0 55400 -23.066815 -23.066815 0.032907898 -0.048052789 0.056236569 0.090539914 -23.066815 0 55500 -23.066815 -23.066815 0.038537426 0.088343512 0.011069913 0.016198852 -23.066815 0 55600 -23.066815 -23.066815 0.018136426 -0.006334529 0.03453958 0.026204228 -23.066815 0 55700 -23.066815 -23.066815 -0.00026415994 0.00066027218 0.0008936266 -0.0023463786 -23.066815 0 55800 -23.066815 -23.066815 -0.0014208578 4.9977907e-05 -0.00087504428 -0.0034375071 -23.066815 0 55900 -23.066815 -23.066815 -0.00016196947 -4.6461801e-05 -7.7213584e-05 -0.00036223303 -23.066815 0 55985 -23.066815 -23.066815 -5.2702952e-09 1.0298688e-06 9.5680515e-06 -1.0613731e-05 -23.066815 0 Loop time of 1.2636 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 = linesearch alpha is zero Energy initial, next-to-last, final = -23.0668111182 -23.0668152529 -23.0668152529 Force two-norm initial, final = 0.018146 5.15939e-08 Force max component initial, final = 0.0109974 1.30863e-08 Final line search alpha, max atom move = 0.5 6.54316e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0773 | 1.0773 | 1.0773 | 0.0 | 85.25 Neigh | 0.0025878 | 0.0025878 | 0.0025878 | 0.0 | 0.20 Comm | 0.043859 | 0.043859 | 0.043859 | 0.0 | 3.47 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.07 Other | | 0.1388 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55985 -23.067506 -23.067506 -3.2845054 9.5128523 -10.675474 -8.690894 -23.067506 0 56000 -23.067508 -23.067508 0.2762171 0.99189417 -0.039625709 -0.12361715 -23.067508 0 56100 -23.067509 -23.067509 0.21229509 0.19340507 0.14644656 0.29703364 -23.067509 0 56200 -23.067509 -23.067509 -0.03786049 -0.074313993 -0.047591402 0.0083239242 -23.067509 0 56300 -23.067509 -23.067509 -0.00067578997 -0.0054768949 0.010504503 -0.0070549776 -23.067509 0 56400 -23.067509 -23.067509 0.0016436978 0.0017553923 0.0017475558 0.0014281453 -23.067509 0 56500 -23.067509 -23.067509 -0.00010004929 -0.00031244871 -0.00011833249 0.00013063333 -23.067509 0 56555 -23.067509 -23.067509 -1.4270022e-05 -1.3117845e-05 -1.3124856e-05 -1.6567366e-05 -23.067509 0 Loop time of 1.02773 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 = -23.0675055726 -23.067508859 -23.067508859 Force two-norm initial, final = 0.0175284 3.14315e-08 Force max component initial, final = 0.0110344 1.71245e-08 Final line search alpha, max atom move = 1 1.71245e-08 Iterations, force evaluations = 570 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87451 | 0.87451 | 0.87451 | 0.0 | 85.09 Neigh | 0.002151 | 0.002151 | 0.002151 | 0.0 | 0.21 Comm | 0.03581 | 0.03581 | 0.03581 | 0.0 | 3.48 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.07 Other | | 0.1143 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56555 -23.068092 -23.068092 -2.770543 9.7118726 -10.686422 -7.33708 -23.068092 0 56600 -23.068094 -23.068094 -0.068853009 -0.046679125 -0.14193171 -0.017948196 -23.068094 0 56700 -23.068094 -23.068094 0.00017916777 0.00098756792 0.0010038073 -0.0014538719 -23.068094 0 56800 -23.068094 -23.068094 1.0766586e-05 9.0869828e-06 1.015436e-05 1.3058414e-05 -23.068094 0 56874 -23.068094 -23.068094 -1.2376333e-07 1.6361041e-07 -9.3017722e-07 3.9527682e-07 -23.068094 0 Loop time of 0.583242 on 1 procs for 319 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 = -23.0680917707 -23.0680942561 -23.0680942561 Force two-norm initial, final = 0.0169135 1.11654e-09 Force max component initial, final = 0.0110455 9.61456e-10 Final line search alpha, max atom move = 1 9.61456e-10 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49765 | 0.49765 | 0.49765 | 0.0 | 85.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020282 | 0.020282 | 0.020282 | 0.0 | 3.48 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.07 Other | | 0.0648 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56874 -23.06856 -23.06856 -2.2132526 9.898324 -10.671228 -5.8668542 -23.06856 0 56900 -23.068562 -23.068562 -0.27285818 -0.096665951 -0.29580058 -0.42610802 -23.068562 0 57000 -23.068562 -23.068562 -0.01365807 -0.051169368 0.0088779257 0.0013172326 -23.068562 0 57100 -23.068562 -23.068562 -2.3106267e-05 5.6756399e-05 -0.00012170467 -4.3705336e-06 -23.068562 0 57200 -23.068562 -23.068562 -7.1309833e-07 1.9629939e-06 9.3539019e-08 -4.195828e-06 -23.068562 0 57229 -23.068562 -23.068562 3.1476469e-09 3.0153542e-08 -1.4915385e-08 -5.7952164e-09 -23.068562 0 Loop time of 0.652707 on 1 procs for 355 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 = -23.068560386 -23.0685621528 -23.0685621528 Force two-norm initial, final = 0.0163339 4.88647e-10 Force max component initial, final = 0.0110296 1.17218e-10 Final line search alpha, max atom move = 0.5 5.86092e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5565 | 0.5565 | 0.5565 | 0.0 | 85.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022712 | 0.022712 | 0.022712 | 0.0 | 3.48 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.08 Other | | 0.07287 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57229 -23.068902 -23.068902 -1.6137851 10.070166 -10.62911 -4.2824116 -23.068902 0 57300 -23.068904 -23.068904 -0.025889284 -0.031404268 0.27242696 -0.31869054 -23.068904 0 57400 -23.068904 -23.068904 0.020175125 -0.01768687 0.023140408 0.055071839 -23.068904 0 57500 -23.068904 -23.068904 -0.0096346833 -0.010475288 -0.0012337566 -0.017195005 -23.068904 0 57589 -23.068904 -23.068904 -1.1275932e-07 -3.7462303e-05 4.183675e-05 -4.7127247e-06 -23.068904 0 Loop time of 0.664965 on 1 procs for 360 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 = -23.0689023528 -23.0689035228 -23.0689035228 Force two-norm initial, final = 0.01583 2.48347e-07 Force max component initial, final = 0.0109859 5.34612e-08 Final line search alpha, max atom move = 0.5 2.67306e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56639 | 0.56639 | 0.56639 | 0.0 | 85.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0233 | 0.0233 | 0.0233 | 0.0 | 3.50 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.07 Other | | 0.07471 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57589 -23.069109 -23.069109 -0.97381755 10.225311 -10.559429 -2.5873352 -23.069109 0 57600 -23.06911 -23.06911 -0.56565033 -0.37735414 -0.62693224 -0.69266461 -23.06911 0 57700 -23.06911 -23.06911 -0.00012700424 -0.024070356 0.0009614566 0.022727887 -23.06911 0 57800 -23.06911 -23.06911 -1.2901919e-05 9.6649753e-06 5.668212e-05 -0.00010505285 -23.06911 0 57900 -23.06911 -23.06911 1.8328048e-06 2.0527848e-06 1.5837691e-06 1.8618606e-06 -23.06911 0 58000 -23.06911 -23.06911 -8.0420131e-09 1.3280799e-08 -1.5839508e-08 -2.156733e-08 -23.06911 0 58078 -23.06911 -23.06911 8.5733544e-11 1.5842461e-09 1.117402e-09 -2.4444475e-09 -23.06911 0 Loop time of 0.867824 on 1 procs for 489 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 = -23.0691090013 -23.069109738 -23.069109738 Force two-norm initial, final = 0.0154492 3.74625e-12 Force max component initial, final = 0.0109138 2.52649e-12 Final line search alpha, max atom move = 1 2.52649e-12 Iterations, force evaluations = 489 977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74221 | 0.74221 | 0.74221 | 0.0 | 85.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029743 | 0.029743 | 0.029743 | 0.0 | 3.43 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.07 Other | | 0.09512 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58078 -23.069172 -23.069172 -0.29564818 10.361732 -10.46195 -0.78672683 -23.069172 0 58100 -23.069173 -23.069173 -0.0055091743 -0.016933556 -0.0079230325 0.0083290658 -23.069173 0 58200 -23.069173 -23.069173 0.00035540984 0.00054228419 -3.0659087e-06 0.00052701125 -23.069173 0 58300 -23.069173 -23.069173 2.7476201e-06 3.0552577e-06 1.9902438e-06 3.1973588e-06 -23.069173 0 58400 -23.069173 -23.069173 -2.8209092e-09 -5.7440366e-09 -8.0622795e-09 5.3435884e-09 -23.069173 0 58500 -23.069173 -23.069173 2.0409736e-09 4.5610347e-09 -2.7397633e-09 4.3016493e-09 -23.069173 0 58555 -23.069173 -23.069173 -6.0955682e-10 -4.8715533e-10 -4.5465238e-10 -8.8686273e-10 -23.069173 0 Loop time of 0.901725 on 1 procs for 477 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 = -23.0691721962 -23.0691727063 -23.0691727063 Force two-norm initial, final = 0.0152428 1.17541e-12 Force max component initial, final = 0.010813 9.16624e-13 Final line search alpha, max atom move = 1 9.16624e-13 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76777 | 0.76777 | 0.76777 | 0.0 | 85.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031558 | 0.031558 | 0.031558 | 0.0 | 3.50 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.07 Other | | 0.1016 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58555 -23.069098 -23.069098 0.35297951 -10.359374 10.480616 0.93769698 -23.069098 0 58600 -23.069099 -23.069099 0.017818614 0.025835283 0.016135595 0.011484962 -23.069099 0 58700 -23.069099 -23.069099 2.4764838e-06 3.0262879e-06 1.662041e-06 2.7411224e-06 -23.069099 0 58800 -23.069099 -23.069099 7.6840744e-09 1.8263151e-08 -3.299857e-08 3.7787643e-08 -23.069099 0 58843 -23.069099 -23.069099 1.230929e-10 3.5400877e-10 -4.18099e-10 4.3336891e-10 -23.069099 0 Loop time of 0.510262 on 1 procs for 288 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 = -23.0690982697 -23.0690987894 -23.0690987894 Force two-norm initial, final = 0.0152647 1.60715e-12 Force max component initial, final = 0.0108323 4.4791e-13 Final line search alpha, max atom move = 1 4.4791e-13 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43611 | 0.43611 | 0.43611 | 0.0 | 85.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0178 | 0.0178 | 0.0178 | 0.0 | 3.49 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.07 Other | | 0.05593 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58843 -23.068882 -23.068882 1.030336 -10.238559 10.594646 2.7349212 -23.068882 0 58900 -23.068882 -23.068882 0.12747811 0.25182823 -0.095008578 0.22561469 -23.068882 0 59000 -23.068882 -23.068882 2.059827e-07 -2.5174608e-06 2.575811e-06 5.5959786e-07 -23.068882 0 59100 -23.068882 -23.068882 -2.2929091e-08 -3.4835093e-08 -1.1662382e-08 -2.2289799e-08 -23.068882 0 59110 -23.068882 -23.068882 1.6894335e-10 -1.2182596e-10 7.5161088e-10 -1.2295488e-10 -23.068882 0 Loop time of 0.478987 on 1 procs for 267 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0688815555 -23.0688823207 -23.0688823207 Force two-norm initial, final = 0.015514 2.65047e-12 Force max component initial, final = 0.0109502 7.76803e-13 Final line search alpha, max atom move = 0.5 3.88402e-13 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40915 | 0.40915 | 0.40915 | 0.0 | 85.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016573 | 0.016573 | 0.016573 | 0.0 | 3.46 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.07 Other | | 0.05285 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59110 -23.06853 -23.06853 1.6711079 -10.097507 10.680019 4.430812 -23.06853 0 59200 -23.068531 -23.068531 -0.026407162 -0.0025416118 -0.066404329 -0.010275544 -23.068531 0 59300 -23.068531 -23.068531 0.00057812253 -0.00030155669 0.00050544132 0.001530483 -23.068531 0 59400 -23.068531 -23.068531 -8.2165028e-06 -1.3712131e-05 -2.6682353e-07 -1.0670554e-05 -23.068531 0 59446 -23.068531 -23.068531 -9.6902576e-08 7.108367e-08 -1.2095968e-06 8.4780537e-07 -23.068531 0 Loop time of 0.620438 on 1 procs for 336 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 = -23.0685302207 -23.0685314354 -23.0685314354 Force two-norm initial, final = 0.0159329 2.16945e-09 Force max component initial, final = 0.0110385 1.25015e-09 Final line search alpha, max atom move = 1 1.25015e-09 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52789 | 0.52789 | 0.52789 | 0.0 | 85.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021619 | 0.021619 | 0.021619 | 0.0 | 3.48 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.07 Other | | 0.07036 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59446 -23.068053 -23.068053 2.2726707 -9.9382629 10.736865 6.0194104 -23.068053 0 59500 -23.068055 -23.068055 0.2633426 0.4509467 0.16992179 0.16915932 -23.068055 0 59600 -23.068055 -23.068055 -2.8563574e-05 0.00040374922 -0.00024258552 -0.00024685442 -23.068055 0 59700 -23.068055 -23.068055 -5.3784034e-06 -4.9556358e-06 -3.1626557e-05 2.0446983e-05 -23.068055 0 59800 -23.068055 -23.068055 2.8506663e-08 3.7202422e-08 2.5930784e-08 2.2386784e-08 -23.068055 0 59900 -23.068055 -23.068055 6.84911e-08 1.0364944e-07 1.2768025e-07 -2.5856382e-08 -23.068055 0 59983 -23.068055 -23.068055 -6.8047642e-08 -1.0597775e-07 -8.2089814e-08 -1.6075365e-08 -23.068055 0 Loop time of 0.979025 on 1 procs for 537 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 = -23.0680529677 -23.0680547934 -23.0680547934 Force two-norm initial, final = 0.0164705 1.43266e-10 Force max component initial, final = 0.0110973 1.09542e-10 Final line search alpha, max atom move = 1 1.09542e-10 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83566 | 0.83566 | 0.83566 | 0.0 | 85.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033672 | 0.033672 | 0.033672 | 0.0 | 3.44 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.07 Other | | 0.1088 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59983 -23.067459 -23.067459 2.8330167 -9.7628691 10.765618 7.4963008 -23.067459 0 60000 -23.067461 -23.067461 1.2183041 2.3694356 -0.7176827 2.0031594 -23.067461 0 60100 -23.067461 -23.067461 -0.00070174566 0.00013643721 -0.009350459 0.0071087848 -23.067461 0 60200 -23.067461 -23.067461 4.589389e-05 -0.00013846951 0.00027521846 9.3271453e-07 -23.067461 0 60264 -23.067461 -23.067461 -8.2971194e-05 -7.6108904e-05 -6.4927333e-05 -0.00010787734 -23.067461 0 Loop time of 0.495544 on 1 procs for 281 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 = -23.0674588849 -23.0674614418 -23.0674614418 Force two-norm initial, final = 0.0170799 1.52916e-07 Force max component initial, final = 0.0111272 1.115e-07 Final line search alpha, max atom move = 1 1.115e-07 Iterations, force evaluations = 281 561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42356 | 0.42356 | 0.42356 | 0.0 | 85.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017032 | 0.017032 | 0.017032 | 0.0 | 3.44 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.07 Other | | 0.0545 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60264 -23.066757 -23.066757 3.3506503 -9.5734018 10.766906 8.8584461 -23.066757 0 60300 -23.066761 -23.066761 1.2260413 1.1411812 1.6191747 0.91776806 -23.066761 0 60400 -23.066761 -23.066761 -0.0024946727 -0.0038604139 -0.005107364 0.0014837597 -23.066761 0 60500 -23.066761 -23.066761 -0.00029168486 -0.0005097487 0.00054862639 -0.00091393226 -23.066761 0 60600 -23.066761 -23.066761 1.3106541e-05 4.2154269e-05 4.0355104e-06 -6.8701565e-06 -23.066761 0 60700 -23.066761 -23.066761 3.3914541e-07 -2.0480237e-07 6.3091226e-07 5.9132633e-07 -23.066761 0 60800 -23.066761 -23.066761 1.7162586e-10 1.9016686e-09 8.2819744e-10 -2.2149885e-09 -23.066761 0 60879 -23.066761 -23.066761 -1.4665796e-10 -8.1917861e-10 -4.0594038e-10 7.8514513e-10 -23.066761 0 Loop time of 1.10752 on 1 procs for 615 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 = -23.0667573143 -23.066760683 -23.066760683 Force two-norm initial, final = 0.0177211 1.31756e-12 Force max component initial, final = 0.0111287 8.46758e-13 Final line search alpha, max atom move = 1 8.46758e-13 Iterations, force evaluations = 615 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94466 | 0.94466 | 0.94466 | 0.0 | 85.30 Neigh | 0.001936 | 0.001936 | 0.001936 | 0.0 | 0.17 Comm | 0.038361 | 0.038361 | 0.038361 | 0.0 | 3.46 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.07 Other | | 0.1216 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60879 -23.065958 -23.065958 3.82497 -9.3715608 10.741849 10.104622 -23.065958 0 60900 -23.065961 -23.065961 -1.5978144 -2.8864083 -1.9243803 0.017345328 -23.065961 0 61000 -23.065962 -23.065962 0.29187883 0.66205065 0.38005661 -0.16647078 -23.065962 0 61100 -23.065962 -23.065962 0.010511698 -0.0048423503 -0.00076963137 0.037147077 -23.065962 0 61200 -23.065962 -23.065962 -0.01269533 -0.015637628 -0.01779146 -0.0046569016 -23.065962 0 61300 -23.065962 -23.065962 -1.0990168e-06 1.1577659e-06 -3.0178325e-06 -1.4369838e-06 -23.065962 0 61387 -23.065962 -23.065962 -3.7440885e-09 -1.8428013e-07 2.7233322e-07 -9.9285357e-08 -23.065962 0 Loop time of 0.91356 on 1 procs for 508 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 = -23.0659577275 -23.0659619524 -23.0659619524 Force two-norm initial, final = 0.018362 3.58272e-10 Force max component initial, final = 0.011103 2.81485e-10 Final line search alpha, max atom move = 1 2.81485e-10 Iterations, force evaluations = 508 1015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77728 | 0.77728 | 0.77728 | 0.0 | 85.08 Neigh | 0.0029001 | 0.0029001 | 0.0029001 | 0.0 | 0.32 Comm | 0.031679 | 0.031679 | 0.031679 | 0.0 | 3.47 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.07 Other | | 0.1009 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61387 -23.06507 -23.06507 4.2553938 -9.1594024 10.691365 11.234219 -23.06507 0 61400 -23.065074 -23.065074 0.5139243 0.98300178 2.3595435 -1.8007724 -23.065074 0 61500 -23.065075 -23.065075 -0.2216116 -0.26593839 -0.29255238 -0.10634401 -23.065075 0 61600 -23.065075 -23.065075 -0.0025483356 -0.015420211 0.00087691852 0.006898286 -23.065075 0 61700 -23.065075 -23.065075 0.0006653938 0.00076170572 0.0013354833 -0.00010100759 -23.065075 0 61749 -23.065075 -23.065075 2.5883024e-07 -8.9048115e-07 1.7637124e-06 -9.6740487e-08 -23.065075 0 Loop time of 0.650658 on 1 procs for 362 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0650696135 -23.0650747064 -23.0650747064 Force two-norm initial, final = 0.0189775 6.76916e-08 Force max component initial, final = 0.0116122 1.30697e-08 Final line search alpha, max atom move = 0.5 6.53486e-09 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55111 | 0.55111 | 0.55111 | 0.0 | 84.70 Neigh | 0.0059578 | 0.0059578 | 0.0059578 | 0.0 | 0.92 Comm | 0.022704 | 0.022704 | 0.022704 | 0.0 | 3.49 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.07 Other | | 0.07034 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61749 -23.064102 -23.064102 4.6421371 -8.9385622 10.616784 12.248189 -23.064102 0 61800 -23.064108 -23.064108 0.027258112 0.42363918 -0.16311675 -0.17874809 -23.064108 0 61900 -23.064108 -23.064108 -0.0075876005 0.10420054 -0.043754933 -0.083208409 -23.064108 0 62000 -23.064108 -23.064108 -0.00043899351 0.0025870866 -0.0015033476 -0.0024007196 -23.064108 0 62100 -23.064108 -23.064108 -1.3342861e-05 -3.0663679e-05 1.1174597e-05 -2.0539502e-05 -23.064108 0 62104 -23.064108 -23.064108 -2.9335706e-08 -2.4534725e-06 -2.7242858e-07 2.6378939e-06 -23.064108 0 Loop time of 0.625801 on 1 procs for 355 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0641023794 -23.0641083239 -23.0641083239 Force two-norm initial, final = 0.019549 3.26102e-08 Force max component initial, final = 0.0126605 5.96647e-09 Final line search alpha, max atom move = 0.5 2.98323e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53164 | 0.53164 | 0.53164 | 0.0 | 84.95 Neigh | 0.0050588 | 0.0050588 | 0.0050588 | 0.0 | 0.81 Comm | 0.021497 | 0.021497 | 0.021497 | 0.0 | 3.44 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.07 Other | | 0.06707 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 62104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62104 -23.063065 -23.063065 4.9857389 -8.7106193 10.519477 13.148359 -23.063065 0 62200 -23.063072 -23.063072 0.0048526955 -0.40487963 -0.15083131 0.57026903 -23.063072 0 62300 -23.063072 -23.063072 -0.11637508 -0.14109488 -0.039157473 -0.16887288 -23.063072 0 62400 -23.063072 -23.063072 -0.002849278 0.019446151 -0.027052922 -0.00094106384 -23.063072 0 62500 -23.063072 -23.063072 0.0011467545 -0.00076119659 0.00033812245 0.0038633377 -23.063072 0 62600 -23.063072 -23.063072 -2.6712502e-05 0.00015038612 -0.0001428291 -8.7694528e-05 -23.063072 0 62700 -23.063072 -23.063072 3.6521119e-06 1.3918126e-06 -5.4411155e-06 1.5005638e-05 -23.063072 0 62800 -23.063072 -23.063072 -9.6711832e-07 -1.563921e-05 2.4898336e-05 -1.2160481e-05 -23.063072 0 62900 -23.063072 -23.063072 -6.8761307e-07 -4.1380994e-06 -8.3957157e-07 2.9148317e-06 -23.063072 0 63000 -23.063072 -23.063072 -7.1464105e-08 4.7346318e-08 -2.6505726e-07 3.3186287e-09 -23.063072 0 63033 -23.063072 -23.063072 1.9631865e-08 2.5915721e-07 -2.9106632e-07 9.0804707e-08 -23.063072 0 Loop time of 1.63446 on 1 procs for 929 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 = -23.0630652645 -23.0630720203 -23.0630720203 Force two-norm initial, final = 0.0200632 4.17177e-10 Force max component initial, final = 0.0135914 3.00872e-10 Final line search alpha, max atom move = 1 3.00872e-10 Iterations, force evaluations = 929 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3929 | 1.3929 | 1.3929 | 0.0 | 85.22 Neigh | 0.0056789 | 0.0056789 | 0.0056789 | 0.0 | 0.35 Comm | 0.056576 | 0.056576 | 0.056576 | 0.0 | 3.46 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.0011551 | 0.0011551 | 0.0011551 | 0.0 | 0.07 Other | | 0.1779 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 63033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63033 -23.061967 -23.061967 5.287091 -8.4770117 10.400904 13.937381 -23.061967 0 63100 -23.061974 -23.061974 -0.04420617 0.53256688 -1.0405182 0.37533279 -23.061974 0 63200 -23.061975 -23.061975 -0.042030893 -0.16146613 -0.33852095 0.3738944 -23.061975 0 63300 -23.061975 -23.061975 -0.060655188 -0.099734901 -0.068024632 -0.014206031 -23.061975 0 63400 -23.061975 -23.061975 -0.020598679 -0.03174451 -0.039497283 0.0094457571 -23.061975 0 63435 -23.061975 -23.061975 -4.4934314e-07 -1.3123454e-06 -1.5633368e-06 1.5276527e-06 -23.061975 0 Loop time of 0.711876 on 1 procs for 402 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0619672675 -23.0619747749 -23.0619747749 Force two-norm initial, final = 0.0205108 3.39539e-08 Force max component initial, final = 0.0144074 7.0368e-09 Final line search alpha, max atom move = 0.5 3.5184e-09 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60506 | 0.60506 | 0.60506 | 0.0 | 84.99 Neigh | 0.0050502 | 0.0050502 | 0.0050502 | 0.0 | 0.71 Comm | 0.024759 | 0.024759 | 0.024759 | 0.0 | 3.48 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.07 Other | | 0.07638 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 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 : 63435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63435 -23.060818 -23.060818 5.9068894 -7.3953281 10.443198 14.672798 -23.060818 0 63500 -23.060826 -23.060826 -0.0038202005 0.83048382 -0.63629498 -0.20564944 -23.060826 0 63600 -23.060826 -23.060826 0.20865892 0.61035973 -0.01900763 0.034624661 -23.060826 0 63700 -23.060826 -23.060826 -0.012600021 0.0094963712 -0.05151505 0.0042186166 -23.060826 0 63800 -23.060826 -23.060826 2.772326e-06 -0.00015083536 6.4647982e-05 9.4504357e-05 -23.060826 0 63900 -23.060826 -23.060826 7.0726237e-07 1.1322555e-05 -7.153273e-06 -2.0474952e-06 -23.060826 0 64000 -23.060826 -23.060826 -1.9315017e-06 -4.8506092e-06 -7.5817449e-06 6.637849e-06 -23.060826 0 64100 -23.060826 -23.060826 -1.5459001e-07 -2.5907465e-07 -1.1326637e-07 -9.1429003e-08 -23.060826 0 64200 -23.060826 -23.060826 1.7462088e-10 2.422325e-10 3.5564289e-10 -7.4012764e-11 -23.060826 0 64213 -23.060826 -23.060826 -6.2192547e-10 8.7913342e-10 -3.5809736e-10 -2.3868125e-09 -23.060826 0 Loop time of 1.37751 on 1 procs for 778 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 = -23.0608177986 -23.0608260152 -23.0608260152 Force two-norm initial, final = 0.0206881 2.71395e-12 Force max component initial, final = 0.015168 2.46736e-12 Final line search alpha, max atom move = 1 2.46736e-12 Iterations, force evaluations = 778 1555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1728 | 1.1728 | 1.1728 | 0.0 | 85.14 Neigh | 0.0071051 | 0.0071051 | 0.0071051 | 0.0 | 0.52 Comm | 0.047664 | 0.047664 | 0.047664 | 0.0 | 3.46 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.07 Other | | 0.1487 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64213 -23.059625 -23.059625 5.7648762 -8.0037567 10.103447 15.194938 -23.059625 0 64300 -23.059634 -23.059634 0.80868702 0.60260223 1.5838175 0.23964132 -23.059634 0 64400 -23.059634 -23.059634 0.0029583699 0.22890354 -0.17366582 -0.046362614 -23.059634 0 64500 -23.059634 -23.059634 0.019824216 -0.019840079 0.039821451 0.039491277 -23.059634 0 64600 -23.059634 -23.059634 0.0019166762 -0.00096159123 -0.00061171083 0.0073233306 -23.059634 0 64700 -23.059634 -23.059634 0.00040726546 0.0016937324 0.00073724757 -0.0012091836 -23.059634 0 64800 -23.059634 -23.059634 -7.8062458e-05 -0.00011752385 -9.2369092e-05 -2.4294428e-05 -23.059634 0 64900 -23.059634 -23.059634 1.2912892e-05 1.2406502e-05 1.4491741e-05 1.1840433e-05 -23.059634 0 64919 -23.059634 -23.059634 5.2471868e-09 -1.612875e-06 8.2663441e-07 8.0198215e-07 -23.059634 0 Loop time of 1.29631 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 = linesearch alpha is zero Energy initial, next-to-last, final = -23.0596254033 -23.0596341795 -23.0596341795 Force two-norm initial, final = 0.0211862 1.38935e-08 Force max component initial, final = 0.0157083 3.04507e-09 Final line search alpha, max atom move = 0.5 1.52254e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1034 | 1.1034 | 1.1034 | 0.0 | 85.12 Neigh | 0.0047162 | 0.0047162 | 0.0047162 | 0.0 | 0.36 Comm | 0.044757 | 0.044757 | 0.044757 | 0.0 | 3.45 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.07 Other | | 0.1423 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 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 : 64919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64919 -23.058398 -23.058398 6.3062227 -7.1869892 9.950164 16.155493 -23.058398 0 65000 -23.058407 -23.058407 -0.23483209 -0.031958538 -1.2488157 0.57627802 -23.058407 0 65100 -23.058408 -23.058408 -0.1532773 -0.062303485 -0.3127032 -0.08482522 -23.058408 0 65200 -23.058408 -23.058408 -0.0025330921 0.025581558 -0.050671662 0.017490828 -23.058408 0 65300 -23.058408 -23.058408 -0.00077880808 -0.00021728697 -0.0016329927 -0.00048614454 -23.058408 0 65303 -23.058408 -23.058408 -3.7282417e-06 -1.4799135e-05 1.5237163e-05 -1.1622752e-05 -23.058408 0 Loop time of 0.692878 on 1 procs for 384 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 = -23.0583982066 -23.0584076573 -23.0584076573 Force two-norm initial, final = 0.0215941 2.50552e-07 Force max component initial, final = 0.0167019 5.55406e-08 Final line search alpha, max atom move = 0.5 2.77703e-08 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58811 | 0.58811 | 0.58811 | 0.0 | 84.88 Neigh | 0.0048447 | 0.0048447 | 0.0048447 | 0.0 | 0.70 Comm | 0.024048 | 0.024048 | 0.024048 | 0.0 | 3.47 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.07 Other | | 0.07528 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 65303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65303 -23.057143 -23.057143 6.0905319 -7.5172918 9.7398227 16.049065 -23.057143 0 65400 -23.057153 -23.057153 -0.69008007 -1.3419854 -0.059788751 -0.66846606 -23.057153 0 65500 -23.057153 -23.057153 -0.12920713 -0.0063304777 -0.22064381 -0.1606471 -23.057153 0 65600 -23.057153 -23.057153 -0.0029875997 -0.028732722 0.044256899 -0.024486977 -23.057153 0 65700 -23.057153 -23.057153 0.008196303 0.0077110391 0.0066575748 0.010220295 -23.057153 0 65800 -23.057153 -23.057153 2.8016179e-05 1.0213248e-05 7.6600465e-05 -2.765174e-06 -23.057153 0 65900 -23.057153 -23.057153 -3.8388399e-05 0.00010065878 -5.9308696e-05 -0.00015651528 -23.057153 0 66000 -23.057153 -23.057153 -1.5818587e-05 -1.7349989e-05 -9.0335937e-06 -2.1072178e-05 -23.057153 0 66009 -23.057153 -23.057153 -6.9732687e-09 -2.8694879e-08 9.0340301e-08 -8.2565229e-08 -23.057153 0 Loop time of 1.26374 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 = linesearch alpha is zero Energy initial, next-to-last, final = -23.0571432341 -23.0571529089 -23.0571529089 Force two-norm initial, final = 0.0215495 2.27818e-09 Force max component initial, final = 0.0165924 4.62402e-10 Final line search alpha, max atom move = 0.5 2.31201e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0758 | 1.0758 | 1.0758 | 0.0 | 85.13 Neigh | 0.0047793 | 0.0047793 | 0.0047793 | 0.0 | 0.38 Comm | 0.044248 | 0.044248 | 0.044248 | 0.0 | 3.50 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.07 Other | | 0.1378 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 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 : 66009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66009 -23.055867 -23.055867 6.2023831 -7.2721838 9.5374686 16.341864 -23.055867 0 66100 -23.055877 -23.055877 -0.033035206 1.1870383 -0.60801784 -0.67812608 -23.055877 0 66200 -23.055877 -23.055877 -0.06759958 -0.13044692 0.20892916 -0.28128097 -23.055877 0 66300 -23.055877 -23.055877 0.020497533 0.028148451 -0.012625324 0.045969474 -23.055877 0 66400 -23.055877 -23.055877 0.0018799134 0.0049106354 0.00081017886 -8.1073925e-05 -23.055877 0 66500 -23.055877 -23.055877 -6.0093724e-07 -7.3715833e-07 -1.2583923e-06 1.9273887e-07 -23.055877 0 66600 -23.055877 -23.055877 -2.715579e-09 -3.40082e-09 -1.5547938e-09 -3.1911231e-09 -23.055877 0 66603 -23.055877 -23.055877 -3.0631007e-10 -5.8533638e-10 -4.3814927e-10 1.0455543e-10 -23.055877 0 Loop time of 1.08573 on 1 procs for 594 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 = -23.0558669162 -23.0558768963 -23.0558768963 Force two-norm initial, final = 0.0216205 1.13221e-12 Force max component initial, final = 0.0168957 6.05215e-13 Final line search alpha, max atom move = 1 6.05215e-13 Iterations, force evaluations = 594 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92201 | 0.92201 | 0.92201 | 0.0 | 84.92 Neigh | 0.0048532 | 0.0048532 | 0.0048532 | 0.0 | 0.45 Comm | 0.037945 | 0.037945 | 0.037945 | 0.0 | 3.49 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.07 Other | | 0.12 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 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 : 66603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66603 -23.054577 -23.054577 6.6414771 -6.6671414 9.8251785 16.766394 -23.054577 0 66700 -23.054587 -23.054587 0.89925125 0.99993687 0.55269186 1.145125 -23.054587 0 66800 -23.054587 -23.054587 0.03741568 -0.014656932 0.16846146 -0.041557488 -23.054587 0 66900 -23.054587 -23.054587 0.025250215 0.040620623 -0.0024108849 0.037540908 -23.054587 0 67000 -23.054587 -23.054587 0.00014088709 6.675791e-05 0.00021199332 0.00014391003 -23.054587 0 67070 -23.054587 -23.054587 5.0140861e-05 -6.2709843e-05 7.9723774e-05 0.00013340865 -23.054587 0 Loop time of 0.845407 on 1 procs for 467 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 = -23.0545766677 -23.0545869919 -23.0545869919 Force two-norm initial, final = 0.0219154 1.90745e-07 Force max component initial, final = 0.0173352 1.37934e-07 Final line search alpha, max atom move = 1 1.37934e-07 Iterations, force evaluations = 467 933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71699 | 0.71699 | 0.71699 | 0.0 | 84.81 Neigh | 0.0053947 | 0.0053947 | 0.0053947 | 0.0 | 0.64 Comm | 0.029615 | 0.029615 | 0.029615 | 0.0 | 3.50 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.07 Other | | 0.09269 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 67070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67070 -23.053279 -23.053279 6.32773 -6.7830517 9.0921882 16.674054 -23.053279 0 67100 -23.053289 -23.053289 -0.44668692 -0.31223703 -0.69750154 -0.3303222 -23.053289 0 67199 -23.053289 -23.053289 -3.3182945e-05 -0.0017329425 0.0013890882 0.0002443054 -23.053289 0 Loop time of 0.234898 on 1 procs for 129 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 = -23.0532790202 -23.0532894351 -23.0532894351 Force two-norm initial, final = 0.0215416 2.35912e-06 Force max component initial, final = 0.0172404 1.79192e-06 Final line search alpha, max atom move = 1 1.79192e-06 Iterations, force evaluations = 129 258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19579 | 0.19579 | 0.19579 | 0.0 | 83.35 Neigh | 0.0057359 | 0.0057359 | 0.0057359 | 0.0 | 2.44 Comm | 0.0082476 | 0.0082476 | 0.0082476 | 0.0 | 3.51 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.07 Other | | 0.02495 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 67199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67199 -23.05198 -23.05198 6.3448885 -6.5407068 8.8542196 16.721153 -23.05198 0 67200 -23.051981 -23.051981 -4.8606406 -6.9751032 -3.2220858 -4.3847326 -23.051981 0 67300 -23.05199 -23.05199 0.38673815 0.13999346 0.82898124 0.19123976 -23.05199 0 67400 -23.05199 -23.05199 0.00079152225 0.0056809729 -0.00050825219 -0.002798154 -23.05199 0 67500 -23.05199 -23.05199 0.00016593869 0.00041615203 0.00016239478 -8.0730739e-05 -23.05199 0 67600 -23.05199 -23.05199 2.4743274e-06 1.9691774e-05 -7.318366e-06 -4.9504256e-06 -23.05199 0 67616 -23.05199 -23.05199 -1.7068328e-05 4.7590271e-06 -3.1604873e-05 -2.4359138e-05 -23.05199 0 Loop time of 0.751863 on 1 procs for 417 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 = -23.0519801256 -23.0519904493 -23.0519904493 Force two-norm initial, final = 0.0213972 5.02729e-08 Force max component initial, final = 0.0172898 3.26802e-08 Final line search alpha, max atom move = 1 3.26802e-08 Iterations, force evaluations = 417 833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63891 | 0.63891 | 0.63891 | 0.0 | 84.98 Neigh | 0.0043721 | 0.0043721 | 0.0043721 | 0.0 | 0.58 Comm | 0.025753 | 0.025753 | 0.025753 | 0.0 | 3.43 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.07 Other | | 0.08216 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 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 : 67616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67616 -23.050684 -23.050684 6.6985366 -6.1021762 8.6284769 17.569309 -23.050684 0 67700 -23.050695 -23.050695 -0.054634686 -0.15634653 0.21426799 -0.22182552 -23.050695 0 67800 -23.050695 -23.050695 6.5320622e-05 6.3787969e-05 -0.00031534214 0.00044751604 -23.050695 0 67900 -23.050695 -23.050695 1.9120853e-07 -1.3533829e-07 9.6836286e-07 -2.5939898e-07 -23.050695 0 67971 -23.050695 -23.050695 1.3165157e-09 1.4557786e-08 -2.2363322e-08 1.1755083e-08 -23.050695 0 Loop time of 0.643681 on 1 procs for 355 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0506843381 -23.0506948791 -23.0506948791 Force two-norm initial, final = 0.0218878 8.94445e-11 Force max component initial, final = 0.0181674 2.31252e-11 Final line search alpha, max atom move = 0.5 1.15626e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54606 | 0.54606 | 0.54606 | 0.0 | 84.83 Neigh | 0.0050218 | 0.0050218 | 0.0050218 | 0.0 | 0.78 Comm | 0.022281 | 0.022281 | 0.022281 | 0.0 | 3.46 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.07 Other | | 0.06976 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 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 : 67971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67971 -23.049398 -23.049398 6.3032927 -6.0564727 8.3542089 16.612142 -23.049398 0 68000 -23.049407 -23.049407 0.22731741 0.3802221 -0.54497599 0.84670613 -23.049407 0 68100 -23.049408 -23.049408 0.031442018 0.017391524 0.047209659 0.02972487 -23.049408 0 68124 -23.049408 -23.049408 -0.00071234194 0.0079851294 -0.0046326623 -0.0054894929 -23.049408 0 Loop time of 0.28794 on 1 procs for 153 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 = -23.0493979243 -23.0494080505 -23.0494080505 Force two-norm initial, final = 0.0209234 1.11489e-05 Force max component initial, final = 0.0171783 8.25779e-06 Final line search alpha, max atom move = 1 8.25779e-06 Iterations, force evaluations = 153 306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24016 | 0.24016 | 0.24016 | 0.0 | 83.41 Neigh | 0.0057688 | 0.0057688 | 0.0057688 | 0.0 | 2.00 Comm | 0.010033 | 0.010033 | 0.010033 | 0.0 | 3.48 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.07 Other | | 0.03172 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 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 : 68124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68124 -23.048124 -23.048124 6.2473856 -5.8112625 8.0907988 16.462621 -23.048124 0 68200 -23.048134 -23.048134 0.062178544 0.08164456 0.1330752 -0.028184127 -23.048134 0 68300 -23.048134 -23.048134 -0.015285748 -0.021252823 -0.013529474 -0.011074948 -23.048134 0 68363 -23.048134 -23.048134 -0.00088203152 -0.0012425864 -0.00042563087 -0.00097787726 -23.048134 0 Loop time of 0.448065 on 1 procs for 239 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 = -23.0481240515 -23.0481339754 -23.0481339754 Force two-norm initial, final = 0.0205966 1.7779e-06 Force max component initial, final = 0.0170243 1.28506e-06 Final line search alpha, max atom move = 1 1.28506e-06 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37716 | 0.37716 | 0.37716 | 0.0 | 84.17 Neigh | 0.0057547 | 0.0057547 | 0.0057547 | 0.0 | 1.28 Comm | 0.015499 | 0.015499 | 0.015499 | 0.0 | 3.46 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.08 Other | | 0.04926 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 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 : 68363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68363 -23.046868 -23.046868 7.2517084 -5.1856154 8.0721884 18.868552 -23.046868 0 68400 -23.046877 -23.046877 -0.39647877 0.42120576 -0.4209916 -1.1896505 -23.046877 0 68500 -23.046878 -23.046878 -0.12293941 0.026940922 -0.57086853 0.17510938 -23.046878 0 68600 -23.046878 -23.046878 0.12905276 0.11083545 0.3171914 -0.040868552 -23.046878 0 68700 -23.046878 -23.046878 -0.0048912799 0.015879853 -0.026808208 -0.0037454844 -23.046878 0 68800 -23.046878 -23.046878 4.4334764e-05 -0.00042114214 0.0005089398 4.5206625e-05 -23.046878 0 68802 -23.046878 -23.046878 -1.7119035e-06 2.9511155e-05 -3.6178987e-05 1.5321217e-06 -23.046878 0 Loop time of 0.782951 on 1 procs for 439 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0468678184 -23.0468783281 -23.0468783281 Force two-norm initial, final = 0.0225193 1.91989e-07 Force max component initial, final = 0.0195131 3.8035e-08 Final line search alpha, max atom move = 0.5 1.90175e-08 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66462 | 0.66462 | 0.66462 | 0.0 | 84.89 Neigh | 0.0047572 | 0.0047572 | 0.0047572 | 0.0 | 0.61 Comm | 0.027148 | 0.027148 | 0.027148 | 0.0 | 3.47 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.07 Other | | 0.08574 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 68802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68802 -23.045636 -23.045636 6.0675803 -5.3464464 7.5550117 15.994176 -23.045636 0 68900 -23.045645 -23.045645 -0.68478647 -0.35958331 -0.35179089 -1.3429852 -23.045645 0 69000 -23.045645 -23.045645 0.019553838 0.090871351 0.066284724 -0.098494562 -23.045645 0 69100 -23.045645 -23.045645 0.012644123 0.04105949 0.0088994386 -0.012026559 -23.045645 0 69200 -23.045645 -23.045645 2.7281296e-05 -0.00048703539 -0.0001023999 0.00067127917 -23.045645 0 69209 -23.045645 -23.045645 4.1818194e-06 1.6700852e-05 -1.5695278e-05 1.1539884e-05 -23.045645 0 Loop time of 0.742054 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 = linesearch alpha is zero Energy initial, next-to-last, final = -23.0456356064 -23.0456449299 -23.0456449299 Force two-norm initial, final = 0.0197943 4.87184e-08 Force max component initial, final = 0.0165412 1.7273e-08 Final line search alpha, max atom move = 0.5 8.6365e-09 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62899 | 0.62899 | 0.62899 | 0.0 | 84.76 Neigh | 0.0039721 | 0.0039721 | 0.0039721 | 0.0 | 0.54 Comm | 0.025874 | 0.025874 | 0.025874 | 0.0 | 3.49 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.07 Other | | 0.08256 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 69209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69209 -23.044427 -23.044427 5.9527603 -5.1167304 7.2814665 15.693545 -23.044427 0 69300 -23.044436 -23.044436 -0.10719358 -0.040384805 0.19512779 -0.47632372 -23.044436 0 69400 -23.044436 -23.044436 0.0032425218 0.0026671897 0.0085209417 -0.0014605661 -23.044436 0 69500 -23.044436 -23.044436 0.0012880923 0.0010026488 0.0016995903 0.0011620377 -23.044436 0 69600 -23.044436 -23.044436 4.886617e-05 5.1578343e-05 5.4270603e-05 4.0749565e-05 -23.044436 0 69606 -23.044436 -23.044436 1.1305348e-05 1.511899e-05 5.1490693e-06 1.3647986e-05 -23.044436 0 Loop time of 0.71805 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 = -23.0444271577 -23.0444361124 -23.0444361124 Force two-norm initial, final = 0.0193311 2.4648e-08 Force max component initial, final = 0.0162309 1.56375e-08 Final line search alpha, max atom move = 1 1.56375e-08 Iterations, force evaluations = 397 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60915 | 0.60915 | 0.60915 | 0.0 | 84.83 Neigh | 0.0049829 | 0.0049829 | 0.0049829 | 0.0 | 0.69 Comm | 0.024811 | 0.024811 | 0.024811 | 0.0 | 3.46 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.06 Other | | 0.07855 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 69606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69606 -23.043247 -23.043247 6.1807383 -4.7531757 7.7277588 15.567632 -23.043247 0 69700 -23.043256 -23.043256 -0.12116634 0.052637124 -0.26929658 -0.14683958 -23.043256 0 69800 -23.043256 -23.043256 6.8848351e-05 8.093689e-05 0.00024390049 -0.00011829233 -23.043256 0 69900 -23.043256 -23.043256 3.9176031e-07 -2.9126722e-06 3.5599366e-06 5.2801651e-07 -23.043256 0 70000 -23.043256 -23.043256 -5.2175365e-09 -1.1805425e-08 -2.9046422e-09 -9.4254266e-10 -23.043256 0 70100 -23.043256 -23.043256 -1.9765251e-09 -1.7070994e-09 -2.7496895e-09 -1.4727863e-09 -23.043256 0 70120 -23.043256 -23.043256 -4.1795926e-10 -1.0953334e-09 -6.4942134e-10 4.9087695e-10 -23.043256 0 Loop time of 0.901361 on 1 procs for 514 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 = -23.0432471853 -23.0432558638 -23.0432558638 Force two-norm initial, final = 0.0192832 1.51811e-12 Force max component initial, final = 0.0161012 1.13294e-12 Final line search alpha, max atom move = 1 1.13294e-12 Iterations, force evaluations = 514 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76719 | 0.76719 | 0.76719 | 0.0 | 85.11 Neigh | 0.0052609 | 0.0052609 | 0.0052609 | 0.0 | 0.58 Comm | 0.031458 | 0.031458 | 0.031458 | 0.0 | 3.49 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.07 Other | | 0.09669 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 70120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70120 -23.042098 -23.042098 5.6721785 -4.6640423 6.720345 14.960233 -23.042098 0 70200 -23.042106 -23.042106 -0.44584312 -0.91158808 0.48669743 -0.9126387 -23.042106 0 70300 -23.042107 -23.042107 0.028807343 -0.018988243 0.15239195 -0.046981679 -23.042107 0 70400 -23.042107 -23.042107 0.063573048 0.049569182 0.12084893 0.020301036 -23.042107 0 70500 -23.042107 -23.042107 -0.00031392518 -0.0003739834 -0.00030740349 -0.00026038866 -23.042107 0 70600 -23.042107 -23.042107 1.8478425e-06 -5.7663468e-06 1.007645e-05 1.2334239e-06 -23.042107 0 70700 -23.042107 -23.042107 2.180285e-09 1.5090823e-08 -1.3879055e-08 5.3290872e-09 -23.042107 0 70784 -23.042107 -23.042107 6.8481684e-10 1.1448537e-10 9.7889082e-10 9.6107434e-10 -23.042107 0 Loop time of 1.21359 on 1 procs for 664 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 = -23.0420984647 -23.0421065687 -23.0421065687 Force two-norm initial, final = 0.018279 1.44437e-12 Force max component initial, final = 0.0154735 1.0125e-12 Final line search alpha, max atom move = 1 1.0125e-12 Iterations, force evaluations = 664 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0317 | 1.0317 | 1.0317 | 0.0 | 85.01 Neigh | 0.0047944 | 0.0047944 | 0.0047944 | 0.0 | 0.40 Comm | 0.042204 | 0.042204 | 0.042204 | 0.0 | 3.48 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.07 Other | | 0.1339 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 70784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70784 -23.040983 -23.040983 5.5109404 -4.4421963 6.4379292 14.537088 -23.040983 0 70800 -23.04099 -23.04099 0.54786561 0.79756492 0.02480012 0.82123178 -23.04099 0 70900 -23.040991 -23.040991 -0.23802354 -0.35336525 -0.48170544 0.12100008 -23.040991 0 71000 -23.040991 -23.040991 -0.09816235 -0.085482124 -0.21653168 0.0075267584 -23.040991 0 71100 -23.040991 -23.040991 -0.014938012 -0.013893968 -0.052117909 0.02119784 -23.040991 0 71181 -23.040991 -23.040991 2.6213822e-05 1.1327025e-05 9.2328317e-05 -2.5013876e-05 -23.040991 0 Loop time of 0.719032 on 1 procs for 397 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0409832607 -23.0409908982 -23.0409908982 Force two-norm initial, final = 0.0177007 2.03229e-07 Force max component initial, final = 0.0150364 9.55016e-08 Final line search alpha, max atom move = 0.5 4.77508e-08 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61059 | 0.61059 | 0.61059 | 0.0 | 84.92 Neigh | 0.004746 | 0.004746 | 0.004746 | 0.0 | 0.66 Comm | 0.024725 | 0.024725 | 0.024725 | 0.0 | 3.44 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.07 Other | | 0.07836 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 71181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71181 -23.039904 -23.039904 5.6970762 -4.1371425 6.657272 14.571099 -23.039904 0 71200 -23.039911 -23.039911 -0.95371547 -1.6731367 -1.6144057 0.42639597 -23.039911 0 71300 -23.039912 -23.039912 -0.64461867 -0.62983626 -0.23518675 -1.068833 -23.039912 0 71400 -23.039912 -23.039912 -0.008255893 -0.024873635 0.0021979712 -0.0020920149 -23.039912 0 71500 -23.039912 -23.039912 0.0047057236 0.0068693801 0.0017629282 0.0054848624 -23.039912 0 71548 -23.039912 -23.039912 1.277789e-06 1.9510062e-06 3.4464992e-06 -1.5641383e-06 -23.039912 0 Loop time of 0.678262 on 1 procs for 367 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.039904391 -23.0399117213 -23.0399117213 Force two-norm initial, final = 0.0177065 2.80723e-07 Force max component initial, final = 0.015072 6.13865e-08 Final line search alpha, max atom move = 0.5 3.06932e-08 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57492 | 0.57492 | 0.57492 | 0.0 | 84.76 Neigh | 0.0051377 | 0.0051377 | 0.0051377 | 0.0 | 0.76 Comm | 0.023532 | 0.023532 | 0.023532 | 0.0 | 3.47 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.07 Other | | 0.0741 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 71548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71548 -23.038865 -23.038865 5.1490742 -4.004935 5.8649578 13.5872 -23.038865 0 71600 -23.038871 -23.038871 0.0017356475 -0.068089789 -0.024165272 0.097462004 -23.038871 0 71700 -23.038871 -23.038871 -0.013158595 0.027871894 -0.021477231 -0.04587045 -23.038871 0 71800 -23.038871 -23.038871 0.013379897 0.016424505 0.021929945 0.0017852409 -23.038871 0 71900 -23.038871 -23.038871 0.058432143 0.086237043 0.060137627 0.02892176 -23.038871 0 72000 -23.038871 -23.038871 3.3235598e-05 4.7168717e-05 4.4303144e-05 8.2349308e-06 -23.038871 0 72100 -23.038871 -23.038871 3.62924e-06 -1.3742837e-05 -7.4470934e-06 3.2077651e-05 -23.038871 0 72200 -23.038871 -23.038871 -8.5906041e-08 -8.3663556e-08 -7.8974358e-08 -9.5080207e-08 -23.038871 0 72300 -23.038871 -23.038871 7.125092e-11 -8.8327567e-12 2.8882137e-11 1.9370338e-10 -23.038871 0 72336 -23.038871 -23.038871 2.4015789e-10 8.5485306e-11 4.0959649e-10 2.2539188e-10 -23.038871 0 Loop time of 1.38552 on 1 procs for 788 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 = -23.0388645404 -23.0388711914 -23.0388711914 Force two-norm initial, final = 0.0164453 6.73741e-13 Force max component initial, final = 0.0140548 4.23702e-13 Final line search alpha, max atom move = 1 4.23702e-13 Iterations, force evaluations = 788 1575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1822 | 1.1822 | 1.1822 | 0.0 | 85.32 Neigh | 0.0047469 | 0.0047469 | 0.0047469 | 0.0 | 0.34 Comm | 0.047567 | 0.047567 | 0.047567 | 0.0 | 3.43 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.08 Other | | 0.1498 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 72336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72336 -23.037865 -23.037865 4.9524199 -3.7907646 5.5780135 13.070011 -23.037865 0 72400 -23.037871 -23.037871 0.06628593 0.23810392 -0.030344499 -0.008901635 -23.037871 0 72500 -23.037871 -23.037871 0.0023894475 -0.0026335387 0.010780501 -0.00097861959 -23.037871 0 72600 -23.037871 -23.037871 -5.1766524e-06 1.7142618e-05 -3.450142e-05 1.8288452e-06 -23.037871 0 72654 -23.037871 -23.037871 -1.2233062e-05 -3.5967448e-06 -2.7952121e-05 -5.1503183e-06 -23.037871 0 Loop time of 0.56558 on 1 procs for 318 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 = -23.0378649119 -23.0378710573 -23.0378710573 Force two-norm initial, final = 0.0157785 3.53933e-08 Force max component initial, final = 0.0135202 2.89156e-08 Final line search alpha, max atom move = 1 2.89156e-08 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47949 | 0.47949 | 0.47949 | 0.0 | 84.78 Neigh | 0.0056441 | 0.0056441 | 0.0056441 | 0.0 | 1.00 Comm | 0.019383 | 0.019383 | 0.019383 | 0.0 | 3.43 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.07 Other | | 0.06058 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 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 : 72654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72654 -23.036908 -23.036908 4.3834902 -4.1699452 5.2902173 12.030199 -23.036908 0 72700 -23.036914 -23.036914 -0.12423355 -0.79342494 0.82336256 -0.40263826 -23.036914 0 72800 -23.036914 -23.036914 -0.012908118 -0.0048944366 -0.0004683106 -0.033361607 -23.036914 0 72900 -23.036914 -23.036914 0.00084525505 0.00076323173 -0.00037082039 0.0021433538 -23.036914 0 73000 -23.036914 -23.036914 -6.3762794e-05 -0.00016740072 0.00017016709 -0.00019405475 -23.036914 0 73100 -23.036914 -23.036914 -1.1442548e-05 1.0046735e-05 -2.2010959e-05 -2.2363418e-05 -23.036914 0 73200 -23.036914 -23.036914 2.4301348e-07 1.2797672e-07 3.0009276e-07 3.0097096e-07 -23.036914 0 73300 -23.036914 -23.036914 2.7392216e-10 1.8796288e-08 -4.2796278e-09 -1.3694894e-08 -23.036914 0 73368 -23.036914 -23.036914 -1.9448076e-09 -2.3583081e-09 -1.6668424e-09 -1.8092723e-09 -23.036914 0 Loop time of 1.27825 on 1 procs for 714 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 = -23.0369084929 -23.036913984 -23.036913984 Force two-norm initial, final = 0.0148111 3.57167e-12 Force max component initial, final = 0.0124449 2.43971e-12 Final line search alpha, max atom move = 1 2.43971e-12 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0882 | 1.0882 | 1.0882 | 0.0 | 85.13 Neigh | 0.005867 | 0.005867 | 0.005867 | 0.0 | 0.46 Comm | 0.043983 | 0.043983 | 0.043983 | 0.0 | 3.44 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.07 Other | | 0.1391 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73368 -23.035996 -23.035996 4.5289024 -3.3731481 5.0028062 11.957049 -23.035996 0 73400 -23.036001 -23.036001 -0.094206334 -0.023608921 -0.18151096 -0.077499117 -23.036001 0 73500 -23.036001 -23.036001 2.9916304e-05 2.7610906e-05 3.8072946e-05 2.4065059e-05 -23.036001 0 73600 -23.036001 -23.036001 3.9268883e-09 -1.4730459e-07 4.1246398e-07 -2.5337872e-07 -23.036001 0 73643 -23.036001 -23.036001 -6.6816079e-10 -1.4025661e-09 -5.5251631e-10 -4.9400001e-11 -23.036001 0 Loop time of 0.501602 on 1 procs for 275 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 = -23.0359960092 -23.0360011409 -23.0360011409 Force two-norm initial, final = 0.0143724 3.02257e-12 Force max component initial, final = 0.0123696 1.45101e-12 Final line search alpha, max atom move = 1 1.45101e-12 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42353 | 0.42353 | 0.42353 | 0.0 | 84.44 Neigh | 0.0048387 | 0.0048387 | 0.0048387 | 0.0 | 0.96 Comm | 0.01768 | 0.01768 | 0.01768 | 0.0 | 3.52 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.07 Other | | 0.0551 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 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 : 73643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73643 -23.03513 -23.03513 4.124391 -3.5980653 4.7141269 11.257111 -23.03513 0 73700 -23.035134 -23.035134 0.21760341 0.086209262 0.0061777911 0.56042319 -23.035134 0 73800 -23.035134 -23.035134 -0.030497547 -0.02073907 -0.041638663 -0.029114907 -23.035134 0 73900 -23.035134 -23.035134 9.671932e-05 0.00097093596 -0.0011158888 0.00043511075 -23.035134 0 73936 -23.035134 -23.035134 -8.8360268e-06 6.9236374e-05 -6.4432174e-05 -3.131228e-05 -23.035134 0 Loop time of 0.555439 on 1 procs for 293 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 = -23.0351295427 -23.0351341343 -23.0351341343 Force two-norm initial, final = 0.0136519 1.52372e-07 Force max component initial, final = 0.0116458 7.16297e-08 Final line search alpha, max atom move = 1 7.16297e-08 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46754 | 0.46754 | 0.46754 | 0.0 | 84.18 Neigh | 0.0059609 | 0.0059609 | 0.0059609 | 0.0 | 1.07 Comm | 0.019564 | 0.019564 | 0.019564 | 0.0 | 3.52 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.07 Other | | 0.06191 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 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 : 73936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73936 -23.03431 -23.03431 4.7946087 -1.9503395 4.5867699 11.747396 -23.03431 0 74000 -23.034315 -23.034315 -0.15577395 -0.021539284 -0.16999798 -0.27578457 -23.034315 0 74100 -23.034315 -23.034315 -0.29122405 -0.17775815 -0.39481419 -0.30109981 -23.034315 0 74200 -23.034315 -23.034315 -0.027389711 0.0075861999 -0.01626417 -0.073491163 -23.034315 0 74300 -23.034315 -23.034315 -0.0032244022 0.026126385 0.0088890326 -0.044688624 -23.034315 0 74400 -23.034315 -23.034315 -0.0028502112 -0.0034235752 -0.0036299444 -0.0014971139 -23.034315 0 74500 -23.034315 -23.034315 -2.1031813e-05 -5.8197389e-05 -4.1059522e-05 3.6161472e-05 -23.034315 0 74534 -23.034315 -23.034315 1.0622178e-05 -8.1190281e-06 3.8269989e-07 3.9602861e-05 -23.034315 0 Loop time of 1.08806 on 1 procs for 598 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 = -23.0343102338 -23.0343146513 -23.0343146513 Force two-norm initial, final = 0.013648 4.53124e-08 Force max component initial, final = 0.0121533 4.09713e-08 Final line search alpha, max atom move = 1 4.09713e-08 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92404 | 0.92404 | 0.92404 | 0.0 | 84.93 Neigh | 0.005352 | 0.005352 | 0.005352 | 0.0 | 0.49 Comm | 0.037645 | 0.037645 | 0.037645 | 0.0 | 3.46 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.07 Other | | 0.1201 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 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 : 74534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74534 -23.033542 -23.033542 3.8310944 -2.7643618 4.1339827 10.123662 -23.033542 0 74600 -23.033545 -23.033545 -0.12352323 -0.52890538 0.10513731 0.053198371 -23.033545 0 74700 -23.033545 -23.033545 -2.5561436e-05 0.00017156836 -6.0663782e-05 -0.00018758888 -23.033545 0 74800 -23.033545 -23.033545 -1.8270348e-06 2.9929244e-06 -1.9838811e-05 1.1364782e-05 -23.033545 0 74900 -23.033545 -23.033545 -5.3818275e-08 2.7566561e-07 -4.5389447e-07 1.677404e-08 -23.033545 0 74979 -23.033545 -23.033545 4.040155e-09 -3.9262622e-11 3.7450188e-09 8.4147089e-09 -23.033545 0 Loop time of 0.80805 on 1 procs for 445 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 = -23.0335415861 -23.0335452585 -23.0335452585 Force two-norm initial, final = 0.012108 1.23917e-11 Force max component initial, final = 0.0104738 8.70569e-12 Final line search alpha, max atom move = 1 8.70569e-12 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68442 | 0.68442 | 0.68442 | 0.0 | 84.70 Neigh | 0.0051684 | 0.0051684 | 0.0051684 | 0.0 | 0.64 Comm | 0.028106 | 0.028106 | 0.028106 | 0.0 | 3.48 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.07 Other | | 0.08967 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 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 : 74979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74979 -23.032822 -23.032822 3.5884093 -2.5632618 3.8455059 9.4829839 -23.032822 0 75000 -23.032825 -23.032825 0.59864149 0.15682439 1.2757511 0.36334894 -23.032825 0 75100 -23.032825 -23.032825 0.010857842 0.010800796 0.013639109 0.0081336216 -23.032825 0 75200 -23.032825 -23.032825 0.0040300349 0.0062876481 0.00069355526 0.0051089015 -23.032825 0 75294 -23.032825 -23.032825 6.3070912e-05 1.8572762e-05 0.0001800623 -9.4223316e-06 -23.032825 0 Loop time of 0.5759 on 1 procs for 315 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 = -23.0328216067 -23.0328248264 -23.0328248264 Force two-norm initial, final = 0.0113252 1.98161e-07 Force max component initial, final = 0.00981117 1.86297e-07 Final line search alpha, max atom move = 1 1.86297e-07 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48918 | 0.48918 | 0.48918 | 0.0 | 84.94 Neigh | 0.0022233 | 0.0022233 | 0.0022233 | 0.0 | 0.39 Comm | 0.019911 | 0.019911 | 0.019911 | 0.0 | 3.46 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.07 Other | | 0.06408 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75294 -23.032152 -23.032152 2.9794403 -3.3697207 3.5372725 8.7707689 -23.032152 0 75300 -23.032154 -23.032154 1.1568866 0.54365873 2.576081 0.35091995 -23.032154 0 75400 -23.032155 -23.032155 0.0016473231 0.0013411827 0.0011017967 0.0024989899 -23.032155 0 75500 -23.032155 -23.032155 -6.0169952e-06 -3.1143682e-06 -8.9663862e-06 -5.9702312e-06 -23.032155 0 75600 -23.032155 -23.032155 7.3584209e-10 2.2665499e-10 1.5727381e-09 4.0813313e-10 -23.032155 0 75612 -23.032155 -23.032155 3.256484e-10 1.1965412e-09 5.8386757e-10 -8.0346361e-10 -23.032155 0 Loop time of 0.599462 on 1 procs for 318 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 = -23.0321518146 -23.0321545758 -23.0321545758 Force two-norm initial, final = 0.0107566 1.65503e-12 Force max component initial, final = 0.00907451 1.23801e-12 Final line search alpha, max atom move = 1 1.23801e-12 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50845 | 0.50845 | 0.50845 | 0.0 | 84.82 Neigh | 0.0025439 | 0.0025439 | 0.0025439 | 0.0 | 0.42 Comm | 0.020908 | 0.020908 | 0.020908 | 0.0 | 3.49 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.07 Other | | 0.06702 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75612 -23.031534 -23.031534 3.0848751 -2.1754637 3.2694172 8.1606716 -23.031534 0 75700 -23.031537 -23.031537 -0.063461249 -0.088089884 -0.53285022 0.43055635 -23.031537 0 75800 -23.031537 -23.031537 -0.0021372556 -0.022176374 0.0035561853 0.012208422 -23.031537 0 75900 -23.031537 -23.031537 -0.00025261334 -7.2164752e-05 -0.00046994583 -0.00021572945 -23.031537 0 75967 -23.031537 -23.031537 -1.1306733e-07 4.9566244e-06 4.9028389e-06 -1.0198665e-05 -23.031537 0 Loop time of 0.633545 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0315340975 -23.0315365247 -23.0315365247 Force two-norm initial, final = 0.00972379 6.934e-08 Force max component initial, final = 0.00844343 1.29199e-08 Final line search alpha, max atom move = 0.5 6.45995e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53876 | 0.53876 | 0.53876 | 0.0 | 85.04 Neigh | 0.002949 | 0.002949 | 0.002949 | 0.0 | 0.47 Comm | 0.021953 | 0.021953 | 0.021953 | 0.0 | 3.47 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.07 Other | | 0.06938 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75967 -23.030969 -23.030969 2.8251198 -1.984612 2.9807714 7.4791999 -23.030969 0 76000 -23.030971 -23.030971 0.8311262 1.2395938 0.61617552 0.63760925 -23.030971 0 76100 -23.030971 -23.030971 -0.00077035483 0.00045394823 0.0044264452 -0.0071914579 -23.030971 0 76164 -23.030971 -23.030971 -2.9707616e-06 -4.8395747e-06 -5.0442946e-06 9.7158459e-07 -23.030971 0 Loop time of 0.350859 on 1 procs for 197 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 = -23.0309694805 -23.0309714804 -23.0309714804 Force two-norm initial, final = 0.00890393 2.15407e-08 Force max component initial, final = 0.00773851 5.21926e-09 Final line search alpha, max atom move = 1 5.21926e-09 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29952 | 0.29952 | 0.29952 | 0.0 | 85.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012084 | 0.012084 | 0.012084 | 0.0 | 3.44 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.08 Other | | 0.03893 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 76164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76164 -23.030457 -23.030457 2.5649614 -1.7900386 2.6938255 6.7910972 -23.030457 0 76200 -23.030459 -23.030459 -0.008776233 -0.018390166 -0.09514565 0.087207117 -23.030459 0 76282 -23.030459 -23.030459 3.2029626e-05 1.4052484e-05 5.1452274e-05 3.0584121e-05 -23.030459 0 Loop time of 0.216285 on 1 procs for 118 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 = -23.0304569235 -23.0304585717 -23.0304585717 Force two-norm initial, final = 0.00807718 1.34633e-07 Force max component initial, final = 0.00702667 5.32378e-08 Final line search alpha, max atom move = 1 5.32378e-08 Iterations, force evaluations = 118 235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18416 | 0.18416 | 0.18416 | 0.0 | 85.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007437 | 0.007437 | 0.007437 | 0.0 | 3.44 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.01 Modify | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.07 Other | | 0.02451 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 76282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76282 -23.029997 -23.029997 2.3017071 -1.5967457 2.4074274 6.0944397 -23.029997 0 76300 -23.029998 -23.029998 0.081153409 0.051889546 0.04362863 0.14794205 -23.029998 0 76400 -23.029998 -23.029998 3.3525993e-05 2.5944782e-05 -1.1197727e-06 7.5752969e-05 -23.029998 0 76500 -23.029998 -23.029998 -1.8735418e-06 1.3452937e-05 -4.8210041e-06 -1.4252558e-05 -23.029998 0 76600 -23.029998 -23.029998 -4.0109791e-10 -7.1205163e-10 5.400377e-10 -1.0312798e-09 -23.029998 0 76673 -23.029998 -23.029998 -5.6265417e-12 -1.1957466e-09 -1.805427e-10 1.3594097e-09 -23.029998 0 Loop time of 0.702984 on 1 procs for 391 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 = -23.029997038 -23.0299983651 -23.0299983651 Force two-norm initial, final = 0.00724259 1.91424e-12 Force max component initial, final = 0.00630594 1.40658e-12 Final line search alpha, max atom move = 1 1.40658e-12 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60003 | 0.60003 | 0.60003 | 0.0 | 85.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024436 | 0.024436 | 0.024436 | 0.0 | 3.48 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.07 Other | | 0.07791 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 76673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76673 -23.02959 -23.02959 2.0356793 -1.40467 2.1214086 5.3902994 -23.02959 0 76700 -23.029591 -23.029591 -0.012751924 -0.027781126 -0.021296217 0.010821569 -23.029591 0 76800 -23.029591 -23.029591 -0.0011771579 -0.0011133107 -0.00080733927 -0.0016108237 -23.029591 0 76900 -23.029591 -23.029591 -3.814294e-05 -2.4497519e-05 -1.1462343e-05 -7.8468958e-05 -23.029591 0 76959 -23.029591 -23.029591 7.1688475e-05 0.00025468481 -6.030087e-05 2.0681487e-05 -23.029591 0 Loop time of 0.529178 on 1 procs for 286 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 = -23.0295903122 -23.0295913499 -23.0295913499 Force two-norm initial, final = 0.00640109 2.73485e-07 Force max component initial, final = 0.00557744 2.63531e-07 Final line search alpha, max atom move = 1 2.63531e-07 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45035 | 0.45035 | 0.45035 | 0.0 | 85.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018583 | 0.018583 | 0.018583 | 0.0 | 3.51 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.07 Other | | 0.05981 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 76959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76959 -23.029237 -23.029237 1.7674536 -1.2133878 1.8358669 4.6798817 -23.029237 0 77000 -23.029238 -23.029238 0.16498475 0.24321193 -0.0034800246 0.25522233 -23.029238 0 77100 -23.029238 -23.029238 0.00028146053 0.00027362103 0.0004691608 0.00010159976 -23.029238 0 77200 -23.029238 -23.029238 1.9820439e-05 4.0721403e-07 4.4551753e-05 1.4502349e-05 -23.029238 0 77239 -23.029238 -23.029238 -8.1673258e-06 3.2128946e-06 -3.6304008e-05 8.5891365e-06 -23.029238 0 Loop time of 0.512081 on 1 procs for 280 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 = -23.0292371628 -23.0292379449 -23.0292379449 Force two-norm initial, final = 0.00555382 3.90318e-08 Force max component initial, final = 0.00484242 3.75652e-08 Final line search alpha, max atom move = 1 3.75652e-08 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43728 | 0.43728 | 0.43728 | 0.0 | 85.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017748 | 0.017748 | 0.017748 | 0.0 | 3.47 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.07 Other | | 0.05659 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 77239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77239 -23.028938 -23.028938 2.217832 -0.97511745 1.913647 5.7149666 -23.028938 0 77300 -23.028939 -23.028939 0.003173992 0.0087031004 -0.0022440873 0.003062963 -23.028939 0 77400 -23.028939 -23.028939 -0.0025932114 -0.0010240849 -0.0016590049 -0.0050965445 -23.028939 0 77500 -23.028939 -23.028939 -0.0025667495 -0.0018153591 4.7796581e-05 -0.0059326861 -23.028939 0 77594 -23.028939 -23.028939 -3.2172403e-06 -0.00010084754 0.0001692443 -7.8048479e-05 -23.028939 0 Loop time of 0.62816 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0289381528 -23.0289388732 -23.0289388732 Force two-norm initial, final = 0.00644237 1.81759e-06 Force max component initial, final = 0.00591352 3.62759e-07 Final line search alpha, max atom move = 0.5 1.81379e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53686 | 0.53686 | 0.53686 | 0.0 | 85.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021741 | 0.021741 | 0.021741 | 0.0 | 3.46 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.07 Other | | 0.06904 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 77594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77594 -23.028694 -23.028694 1.583894 -0.80835414 1.4464211 4.113615 -23.028694 0 77600 -23.028694 -23.028694 0.16652965 0.2385293 0.21950745 0.041552202 -23.028694 0 77700 -23.028695 -23.028695 -0.0055427576 -0.0050450822 0.0012284277 -0.012811618 -23.028695 0 77800 -23.028695 -23.028695 -1.8070262e-06 7.2717968e-06 -9.3462299e-06 -3.3466455e-06 -23.028695 0 77900 -23.028695 -23.028695 -1.4636556e-07 -2.0178271e-07 -1.8668014e-07 -5.0633831e-08 -23.028695 0 77969 -23.028695 -23.028695 7.3281996e-09 2.5573963e-08 1.7777015e-08 -2.136638e-08 -23.028695 0 Loop time of 0.679873 on 1 procs for 375 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 = -23.0286942014 -23.0286946371 -23.0286946371 Force two-norm initial, final = 0.0047113 4.50086e-11 Force max component initial, final = 0.00425659 2.64631e-11 Final line search alpha, max atom move = 1 2.64631e-11 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57959 | 0.57959 | 0.57959 | 0.0 | 85.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023714 | 0.023714 | 0.023714 | 0.0 | 3.49 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.07 Other | | 0.07596 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 77969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77969 -23.028505 -23.028505 0.95023826 -0.64383556 0.98046545 2.5140849 -23.028505 0 78000 -23.028505 -23.028505 -0.038858332 0.0025564206 0.002096848 -0.12122826 -23.028505 0 78100 -23.028505 -23.028505 -4.8080542e-05 6.5314118e-05 -8.4120021e-05 -0.00012543572 -23.028505 0 78200 -23.028505 -23.028505 -2.5877935e-07 1.3097724e-06 -1.2947837e-06 -7.9132679e-07 -23.028505 0 78298 -23.028505 -23.028505 -6.2316732e-10 -8.5347504e-10 5.6719989e-10 -1.5832268e-09 -23.028505 0 Loop time of 0.610579 on 1 procs for 329 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 = -23.0285046352 -23.0285048617 -23.0285048617 Force two-norm initial, final = 0.00297996 2.0052e-12 Force max component initial, final = 0.00260149 1.63827e-12 Final line search alpha, max atom move = 1 1.63827e-12 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51994 | 0.51994 | 0.51994 | 0.0 | 85.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021349 | 0.021349 | 0.021349 | 0.0 | 3.50 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.07 Other | | 0.06878 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 78298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78298 -23.028371 -23.028371 0.31413941 -1.1355429 0.51413712 1.5638241 -23.028371 0 78300 -23.028371 -23.028371 0.28821708 0.50309196 0.27967277 0.081886506 -23.028371 0 78361 -23.028371 -23.028371 -3.2926782e-05 -0.00010135727 0.00017653829 -0.00017396136 -23.028371 0 Loop time of 0.108946 on 1 procs for 63 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 = -23.0283705453 -23.0283706477 -23.0283706477 Force two-norm initial, final = 0.00214173 8.18204e-07 Force max component initial, final = 0.0016182 1.82677e-07 Final line search alpha, max atom move = 1 1.82677e-07 Iterations, force evaluations = 63 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093074 | 0.093074 | 0.093074 | 0.0 | 85.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037904 | 0.0037904 | 0.0037904 | 0.0 | 3.48 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.07 Other | | 0.01198 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 78361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78361 -23.028292 -23.028292 0.39944252 -0.2726881 0.41200232 1.0590133 -23.028292 0 78400 -23.028292 -23.028292 -0.0069476604 0.004760724 -0.013952302 -0.011651403 -23.028292 0 78500 -23.028292 -23.028292 -6.6057523e-05 -6.4402566e-05 -4.7181188e-05 -8.6588816e-05 -23.028292 0 78600 -23.028292 -23.028292 -2.9096985e-07 -3.6179249e-07 -2.5362228e-07 -2.5749478e-07 -23.028292 0 78685 -23.028292 -23.028292 2.0499978e-09 -7.3597951e-09 -9.5906658e-09 2.3100454e-08 -23.028292 0 Loop time of 0.567614 on 1 procs for 324 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 = -23.0282916253 -23.0282916657 -23.0282916657 Force two-norm initial, final = 0.00125564 2.89611e-11 Force max component initial, final = 0.00109584 2.39037e-11 Final line search alpha, max atom move = 1 2.39037e-11 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48466 | 0.48466 | 0.48466 | 0.0 | 85.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019575 | 0.019575 | 0.019575 | 0.0 | 3.45 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.07 Other | | 0.06288 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 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 : 78685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78685 -23.028268 -23.028268 0.12482557 -0.085441024 0.12878653 0.33113121 -23.028268 0 78700 -23.028268 -23.028268 -0.0074283664 -0.0049377438 -0.007120941 -0.010226415 -23.028268 0 78800 -23.028268 -23.028268 -5.3381902e-06 -6.5311302e-05 2.5913266e-05 2.3383465e-05 -23.028268 0 78864 -23.028268 -23.028268 4.93784e-09 -6.8372715e-08 4.6653962e-08 3.6532273e-08 -23.028268 0 Loop time of 0.329516 on 1 procs for 179 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 = -23.0282675301 -23.0282675342 -23.0282675342 Force two-norm initial, final = 0.000392989 1.10818e-10 Force max component initial, final = 0.000342647 7.07506e-11 Final line search alpha, max atom move = 1 7.07506e-11 Iterations, force evaluations = 179 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28036 | 0.28036 | 0.28036 | 0.0 | 85.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011499 | 0.011499 | 0.011499 | 0.0 | 3.49 Output | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.01 Modify | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.07 Other | | 0.03737 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 78864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78864 -23.028298 -23.028298 -0.14979253 0.10151337 -0.15402488 -0.3968661 -23.028298 0 78900 -23.028298 -23.028298 -0.020736581 -0.031225098 -0.022102376 -0.0088822691 -23.028298 0 79000 -23.028298 -23.028298 -4.3965525e-07 -1.8220707e-06 4.6684074e-06 -4.1653025e-06 -23.028298 0 79033 -23.028298 -23.028298 -9.8680176e-09 -6.9222156e-08 7.6739229e-08 -3.7121126e-08 -23.028298 0 Loop time of 0.306001 on 1 procs for 169 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.028298271 -23.0282982765 -23.0282982765 Force two-norm initial, final = 0.000469568 1.36327e-10 Force max component initial, final = 0.000410668 7.9408e-11 Final line search alpha, max atom move = 0.5 3.9704e-11 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26078 | 0.26078 | 0.26078 | 0.0 | 85.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01065 | 0.01065 | 0.01065 | 0.0 | 3.48 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.07 Other | | 0.03431 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 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 : 79033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79033 -23.028384 -23.028384 -0.42407718 0.28840114 -0.43665966 -1.123973 -23.028384 0 79100 -23.028384 -23.028384 0.0012540843 0.00096997041 -0.0012449062 0.0040371888 -23.028384 0 79200 -23.028384 -23.028384 1.2350786e-05 1.0288199e-05 1.5675598e-05 1.1088559e-05 -23.028384 0 79300 -23.028384 -23.028384 1.4340319e-07 1.6191249e-07 1.897895e-07 7.8507579e-08 -23.028384 0 79400 -23.028384 -23.028384 -2.2006908e-08 6.9557765e-09 -4.4158942e-08 -2.8817559e-08 -23.028384 0 79455 -23.028384 -23.028384 -1.1162457e-10 2.0176376e-10 -5.3374751e-10 -2.8899684e-12 -23.028384 0 Loop time of 0.771763 on 1 procs for 422 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 = -23.0283838212 -23.0283838661 -23.0283838661 Force two-norm initial, final = 0.00133111 7.93099e-13 Force max component initial, final = 0.00116306 5.52308e-13 Final line search alpha, max atom move = 1 5.52308e-13 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65698 | 0.65698 | 0.65698 | 0.0 | 85.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02697 | 0.02697 | 0.02697 | 0.0 | 3.49 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.07 Other | | 0.08717 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 79455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79455 -23.028525 -23.028525 -0.3384918 1.1502503 -0.53852335 -1.6272023 -23.028525 0 79500 -23.028525 -23.028525 0.026103723 0.13966689 -0.090948869 0.029593149 -23.028525 0 79600 -23.028525 -23.028525 0.00033469623 0.0017439905 8.6022472e-05 -0.00082592428 -23.028525 0 79700 -23.028525 -23.028525 -1.2538914e-05 -6.6262526e-05 5.4234729e-05 -2.5588945e-05 -23.028525 0 79800 -23.028525 -23.028525 -2.1176909e-06 -6.3113891e-06 -3.4971053e-06 3.4554217e-06 -23.028525 0 79900 -23.028525 -23.028525 -7.5852258e-09 3.7208598e-08 -3.3406991e-08 -2.6557284e-08 -23.028525 0 80000 -23.028525 -23.028525 -6.9149417e-10 -2.8722412e-09 6.8592501e-09 -6.0614914e-09 -23.028525 0 80034 -23.028525 -23.028525 -3.111831e-09 -2.2624659e-09 -3.2027035e-09 -3.8703234e-09 -23.028525 0 Loop time of 1.06184 on 1 procs for 579 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 = -23.0285247764 -23.0285248855 -23.0285248855 Force two-norm initial, final = 0.00221025 6.9907e-12 Force max component initial, final = 0.00168379 4.00492e-12 Final line search alpha, max atom move = 1 4.00492e-12 Iterations, force evaluations = 579 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90367 | 0.90367 | 0.90367 | 0.0 | 85.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037456 | 0.037456 | 0.037456 | 0.0 | 3.53 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.07 Other | | 0.1198 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80034 -23.028721 -23.028721 -0.97301407 0.65836435 -1.0032748 -2.5741317 -23.028721 0 80100 -23.028721 -23.028721 -0.0012215167 -0.0037452458 1.7312143e-05 6.3383459e-05 -23.028721 0 80200 -23.028721 -23.028721 -3.6990423e-05 5.3891015e-06 -7.2064533e-05 -4.4295838e-05 -23.028721 0 80300 -23.028721 -23.028721 -2.8077064e-07 -8.5812039e-08 -6.4017764e-07 -1.1632224e-07 -23.028721 0 80400 -23.028721 -23.028721 -2.5147944e-08 -2.0369167e-08 -2.3592153e-08 -3.1482511e-08 -23.028721 0 80476 -23.028721 -23.028721 2.8798276e-09 1.5390692e-09 -2.3721829e-09 9.4725966e-09 -23.028721 0 Loop time of 0.785034 on 1 procs for 442 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 = -23.0287210148 -23.0287212512 -23.0287212512 Force two-norm initial, final = 0.00304969 1.02546e-11 Force max component initial, final = 0.00266364 9.80198e-12 Final line search alpha, max atom move = 1 9.80198e-12 Iterations, force evaluations = 442 883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66888 | 0.66888 | 0.66888 | 0.0 | 85.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027699 | 0.027699 | 0.027699 | 0.0 | 3.53 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.07 Other | | 0.08778 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80476 -23.028972 -23.028972 -1.2444202 0.84580132 -1.2856277 -3.293434 -23.028972 0 80500 -23.028972 -23.028972 -0.053776601 -0.059141449 -0.059925936 -0.042262416 -23.028972 0 80600 -23.028972 -23.028972 -5.6370891e-05 8.0452633e-05 0.00014815793 -0.00039772324 -23.028972 0 80700 -23.028972 -23.028972 9.192009e-07 -1.1798248e-06 -2.3364223e-06 6.2738498e-06 -23.028972 0 80800 -23.028972 -23.028972 -2.1192776e-09 -1.8085989e-09 -1.8754786e-09 -2.6737552e-09 -23.028972 0 80833 -23.028972 -23.028972 -2.1427713e-09 -2.2615871e-09 -1.5949433e-09 -2.5717834e-09 -23.028972 0 Loop time of 0.644934 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 = -23.0289716735 -23.0289720611 -23.0289720611 Force two-norm initial, final = 0.0039036 3.94847e-12 Force max component initial, final = 0.00340793 2.6612e-12 Final line search alpha, max atom move = 1 2.6612e-12 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54936 | 0.54936 | 0.54936 | 0.0 | 85.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022575 | 0.022575 | 0.022575 | 0.0 | 3.50 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.07 Other | | 0.07246 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 80833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80833 -23.029277 -23.029277 -1.5142504 1.0336738 -1.5679948 -4.0084303 -23.029277 0 80900 -23.029277 -23.029277 0.034773844 0.046754489 0.019956834 0.037610209 -23.029277 0 81000 -23.029277 -23.029277 -6.6532701e-05 0.00030229664 0.00015153623 -0.00065343097 -23.029277 0 81100 -23.029277 -23.029277 -8.1293675e-06 -1.0197505e-05 -3.7337927e-06 -1.0456804e-05 -23.029277 0 81184 -23.029277 -23.029277 -8.273883e-08 -4.4398587e-08 -1.563147e-08 -1.8818643e-07 -23.029277 0 Loop time of 0.617408 on 1 procs for 351 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 = -23.0292765038 -23.0292770787 -23.0292770787 Force two-norm initial, final = 0.00475338 4.32866e-10 Force max component initial, final = 0.00414775 1.94728e-10 Final line search alpha, max atom move = 1 1.94728e-10 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52735 | 0.52735 | 0.52735 | 0.0 | 85.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02148 | 0.02148 | 0.02148 | 0.0 | 3.48 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.07 Other | | 0.06802 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 81184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81184 -23.029635 -23.029635 -1.7821704 1.2221083 -1.8504131 -4.7182063 -23.029635 0 81200 -23.029636 -23.029636 -0.30431829 0.036954915 -0.53214518 -0.4177646 -23.029636 0 81300 -23.029636 -23.029636 -0.00034073135 -0.00044000263 -0.00027355961 -0.0003086318 -23.029636 0 81400 -23.029636 -23.029636 -2.796158e-05 -1.1071849e-05 -4.3646277e-05 -2.9166612e-05 -23.029636 0 81425 -23.029636 -23.029636 7.1221559e-07 7.9992267e-07 1.0540207e-06 2.827034e-07 -23.029636 0 Loop time of 0.41538 on 1 procs for 241 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 = -23.0296352118 -23.0296360094 -23.0296360094 Force two-norm initial, final = 0.00559819 2.94386e-09 Force max component initial, final = 0.00488216 1.09064e-09 Final line search alpha, max atom move = 1 1.09064e-09 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35482 | 0.35482 | 0.35482 | 0.0 | 85.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014424 | 0.014424 | 0.014424 | 0.0 | 3.47 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.02 Modify | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.07 Other | | 0.04576 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 81425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81425 -23.030047 -23.030047 -2.0478288 1.4112329 -2.1329118 -5.4218076 -23.030047 0 81500 -23.030048 -23.030048 0.0018350686 0.0090629149 0.018587977 -0.022145686 -23.030048 0 81564 -23.030048 -23.030048 -2.0582991e-06 -1.5567373e-05 7.0096974e-06 2.3827786e-06 -23.030048 0 Loop time of 0.25199 on 1 procs for 139 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0300474419 -23.0300484965 -23.0300484965 Force two-norm initial, final = 0.00643713 5.2105e-08 Force max component initial, final = 0.00561014 1.61079e-08 Final line search alpha, max atom move = 0.5 8.05394e-09 Iterations, force evaluations = 139 278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21424 | 0.21424 | 0.21424 | 0.0 | 85.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088198 | 0.0088198 | 0.0088198 | 0.0 | 3.50 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.01 Modify | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.07 Other | | 0.02873 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 81564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81564 -23.030513 -23.030513 -2.3108614 1.6011573 -2.415509 -6.1182323 -23.030513 0 81600 -23.030514 -23.030514 -0.036670154 -0.3241584 0.021280906 0.19286703 -23.030514 0 81700 -23.030514 -23.030514 -0.00064817529 -0.00076309145 -0.0010190142 -0.00016242021 -23.030514 0 81798 -23.030514 -23.030514 -0.00010230444 -0.00018193355 -5.3567313e-06 -0.00011962304 -23.030514 0 Loop time of 0.447019 on 1 procs for 234 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 = -23.0305127726 -23.0305141172 -23.0305141172 Force two-norm initial, final = 0.00726926 2.26185e-07 Force max component initial, final = 0.00633068 1.88248e-07 Final line search alpha, max atom move = 1 1.88248e-07 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37975 | 0.37975 | 0.37975 | 0.0 | 84.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015661 | 0.015661 | 0.015661 | 0.0 | 3.50 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.08 Other | | 0.05118 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 81798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81798 -23.031031 -23.031031 -2.5709716 1.7918767 -2.6982404 -6.8065511 -23.031031 0 81800 -23.031031 -23.031031 -0.84969277 -1.6434544 -1.016204 0.11058006 -23.031031 0 81900 -23.031032 -23.031032 -0.0042980482 -0.000459062 -0.0050785782 -0.0073565044 -23.031032 0 82000 -23.031032 -23.031032 5.8720305e-06 1.3904698e-05 -9.578258e-06 1.3289652e-05 -23.031032 0 82100 -23.031032 -23.031032 6.3125427e-08 1.1401568e-07 1.727377e-07 -9.7377101e-08 -23.031032 0 82184 -23.031032 -23.031032 -1.2753023e-09 -2.740664e-09 5.3830634e-09 -6.4683062e-09 -23.031032 0 Loop time of 0.700781 on 1 procs for 386 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 = -23.0310307111 -23.0310323772 -23.0310323772 Force two-norm initial, final = 0.00809368 9.41978e-12 Force max component initial, final = 0.0070428 6.69283e-12 Final line search alpha, max atom move = 1 6.69283e-12 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59676 | 0.59676 | 0.59676 | 0.0 | 85.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02449 | 0.02449 | 0.02449 | 0.0 | 3.49 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.07 Other | | 0.07892 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 82184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82184 -23.031601 -23.031601 -3.188216 1.2053071 -3.0618116 -7.7081436 -23.031601 0 82200 -23.031603 -23.031603 -2.1507618 -4.0962903 -1.9135315 -0.44246368 -23.031603 0 82300 -23.031603 -23.031603 -0.0012425251 -0.0024067003 -0.0035167703 0.0021958953 -23.031603 0 82400 -23.031603 -23.031603 -3.5306814e-06 8.273165e-06 -1.1132544e-05 -7.7326658e-06 -23.031603 0 82500 -23.031603 -23.031603 -2.756559e-08 -1.2619563e-08 -1.482708e-08 -5.5250126e-08 -23.031603 0 82583 -23.031603 -23.031603 -5.438761e-10 -2.2508296e-10 -1.3802769e-09 -2.6268482e-11 -23.031603 0 Loop time of 0.70552 on 1 procs for 399 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 = -23.0316007971 -23.0316028745 -23.0316028745 Force two-norm initial, final = 0.0089971 1.74689e-12 Force max component initial, final = 0.00797556 1.42814e-12 Final line search alpha, max atom move = 1 1.42814e-12 Iterations, force evaluations = 399 797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59958 | 0.59958 | 0.59958 | 0.0 | 84.98 Neigh | 0.002161 | 0.002161 | 0.002161 | 0.0 | 0.31 Comm | 0.024587 | 0.024587 | 0.024587 | 0.0 | 3.48 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.07 Other | | 0.07859 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82583 -23.032225 -23.032225 -3.4457924 1.7658859 -3.4480646 -8.6551984 -23.032225 0 82600 -23.032227 -23.032227 0.31357917 0.34820382 0.20009689 0.3924368 -23.032227 0 82700 -23.032227 -23.032227 -0.00021305016 0.00085431823 0.0011190838 -0.0026125525 -23.032227 0 82800 -23.032227 -23.032227 -0.00011365416 -0.00026599469 -0.00013247112 5.7503325e-05 -23.032227 0 82900 -23.032227 -23.032227 -5.4198683e-07 -3.588745e-07 -3.5122671e-07 -9.1585928e-07 -23.032227 0 82903 -23.032227 -23.032227 -5.8781481e-07 -3.1593743e-06 2.5067702e-06 -1.1108404e-06 -23.032227 0 Loop time of 0.568955 on 1 procs for 320 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 = -23.0322247667 -23.0322272683 -23.0322272683 Force two-norm initial, final = 0.0101554 4.361e-09 Force max component initial, final = 0.0089553 3.26884e-09 Final line search alpha, max atom move = 1 3.26884e-09 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48297 | 0.48297 | 0.48297 | 0.0 | 84.89 Neigh | 0.0028849 | 0.0028849 | 0.0028849 | 0.0 | 0.51 Comm | 0.020054 | 0.020054 | 0.020054 | 0.0 | 3.52 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.07 Other | | 0.06256 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82903 -23.032901 -23.032901 -2.9767125 3.3619205 -3.530409 -8.7616489 -23.032901 0 83000 -23.032904 -23.032904 -0.10422604 -0.48637268 0.19562512 -0.021930573 -23.032904 0 83100 -23.032904 -23.032904 -2.5054972e-05 2.553097e-05 -7.3778062e-06 -9.3318079e-05 -23.032904 0 83200 -23.032904 -23.032904 -6.8932989e-08 -1.8798274e-07 -4.815604e-07 4.6274417e-07 -23.032904 0 83288 -23.032904 -23.032904 -3.9063285e-11 3.2978303e-10 -8.5506782e-10 4.0809493e-10 -23.032904 0 Loop time of 0.701429 on 1 procs for 385 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 = -23.0329011948 -23.0329039728 -23.0329039728 Force two-norm initial, final = 0.0107418 1.35689e-12 Force max component initial, final = 0.00906526 8.84685e-13 Final line search alpha, max atom move = 1 8.84685e-13 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59449 | 0.59449 | 0.59449 | 0.0 | 84.75 Neigh | 0.0038779 | 0.0038779 | 0.0038779 | 0.0 | 0.55 Comm | 0.024929 | 0.024929 | 0.024929 | 0.0 | 3.55 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.07 Other | | 0.07754 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 83288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83288 -23.033627 -23.033627 -3.5809873 2.5528753 -3.8335296 -9.4623077 -23.033627 0 83300 -23.03363 -23.03363 -0.23017643 0.042211292 -0.25975999 -0.4729806 -23.03363 0 83400 -23.033631 -23.033631 -0.051449655 -0.076434451 -0.10462949 0.026714971 -23.033631 0 83500 -23.033631 -23.033631 -0.009139943 -0.0082236638 -0.004401975 -0.01479419 -23.033631 0 83600 -23.033631 -23.033631 -4.0016233e-05 0.00019442593 0.0004171901 -0.00073166473 -23.033631 0 83647 -23.033631 -23.033631 -5.1480313e-08 2.9490802e-06 2.4131447e-06 -5.5166658e-06 -23.033631 0 Loop time of 0.587101 on 1 procs for 359 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0336274301 -23.0336306648 -23.0336306648 Force two-norm initial, final = 0.0112969 1.19598e-08 Force max component initial, final = 0.00979002 5.70775e-09 Final line search alpha, max atom move = 0.5 2.85387e-09 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50241 | 0.50241 | 0.50241 | 0.0 | 85.58 Neigh | 0.002548 | 0.002548 | 0.002548 | 0.0 | 0.43 Comm | 0.020211 | 0.020211 | 0.020211 | 0.0 | 3.44 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.07 Other | | 0.0614 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83647 -23.034403 -23.034403 -3.8191036 2.7505145 -4.1166357 -10.09119 -23.034403 0 83700 -23.034406 -23.034406 -0.52756367 -1.7873285 -0.37771764 0.58235513 -23.034406 0 83798 -23.034406 -23.034406 0.00041319231 -0.0021757993 0.00097465697 0.0024407192 -23.034406 0 Loop time of 0.246798 on 1 procs for 151 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 = -23.0344025553 -23.0344063071 -23.0344063071 Force two-norm initial, final = 0.0120652 3.54892e-06 Force max component initial, final = 0.0104405 2.5252e-06 Final line search alpha, max atom move = 1 2.5252e-06 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21064 | 0.21064 | 0.21064 | 0.0 | 85.35 Neigh | 0.0019312 | 0.0019312 | 0.0019312 | 0.0 | 0.78 Comm | 0.0084159 | 0.0084159 | 0.0084159 | 0.0 | 3.41 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.07 Other | | 0.02562 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83798 -23.035228 -23.035228 -4.4165734 2.4374681 -4.4814753 -11.205713 -23.035228 0 83800 -23.035228 -23.035228 -1.4756718 -2.63982 -1.7592426 -0.027952579 -23.035228 0 83900 -23.035232 -23.035232 0.094395308 0.0040941036 0.18113146 0.097960362 -23.035232 0 84000 -23.035232 -23.035232 0.0077334134 0.023610143 -0.018515656 0.018105753 -23.035232 0 84100 -23.035232 -23.035232 0.015922751 0.016277566 0.017124445 0.014366241 -23.035232 0 84200 -23.035232 -23.035232 0.0098737267 0.010377599 -0.0060784184 0.025321999 -23.035232 0 84218 -23.035232 -23.035232 -0.0011817998 -0.0050134859 0.0019651854 -0.0004970989 -23.035232 0 Loop time of 0.673012 on 1 procs for 420 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 = -23.0352280484 -23.0352323383 -23.0352323383 Force two-norm initial, final = 0.0131874 6.98749e-06 Force max component initial, final = 0.0115933 5.1867e-06 Final line search alpha, max atom move = 1 5.1867e-06 Iterations, force evaluations = 420 839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57599 | 0.57599 | 0.57599 | 0.0 | 85.58 Neigh | 0.001905 | 0.001905 | 0.001905 | 0.0 | 0.28 Comm | 0.023426 | 0.023426 | 0.023426 | 0.0 | 3.48 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.08 Other | | 0.07105 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84218 -23.036101 -23.036101 -4.1043849 3.5711591 -4.6834869 -11.200827 -23.036101 0 84300 -23.036105 -23.036105 -0.38374658 0.21605415 -0.82807756 -0.53921634 -23.036105 0 84400 -23.036105 -23.036105 -0.072048864 -0.061112019 -0.066864056 -0.088170516 -23.036105 0 84500 -23.036105 -23.036105 0.022904565 0.026367043 0.014553258 0.027793394 -23.036105 0 84600 -23.036105 -23.036105 -0.00038611594 -0.00036773827 -0.00038364107 -0.00040696847 -23.036105 0 84643 -23.036105 -23.036105 1.9722497e-07 1.1549251e-07 1.6119399e-07 3.1498841e-07 -23.036105 0 Loop time of 0.681612 on 1 procs for 425 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0361008725 -23.0361054694 -23.0361054694 Force two-norm initial, final = 0.0135774 1.31636e-09 Force max component initial, final = 0.0115879 3.25875e-10 Final line search alpha, max atom move = 0.5 1.62938e-10 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58138 | 0.58138 | 0.58138 | 0.0 | 85.29 Neigh | 0.0056341 | 0.0056341 | 0.0056341 | 0.0 | 0.83 Comm | 0.023643 | 0.023643 | 0.023643 | 0.0 | 3.47 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.07 Other | | 0.07039 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 84643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84643 -23.037019 -23.037019 -4.5021303 3.3478119 -4.9676798 -11.886523 -23.037019 0 84700 -23.037024 -23.037024 -0.42186435 -0.4515321 -0.38470818 -0.42935278 -23.037024 0 84800 -23.037024 -23.037024 0.061147446 0.076967721 0.064755878 0.041718739 -23.037024 0 84900 -23.037024 -23.037024 0.0029107148 0.0099392716 0.0057062726 -0.0069134 -23.037024 0 85000 -23.037024 -23.037024 -0.004945585 -0.0043803864 -0.0050757936 -0.0053805749 -23.037024 0 85100 -23.037024 -23.037024 -2.1400701e-05 3.8907453e-05 5.3273276e-05 -0.00015638283 -23.037024 0 85200 -23.037024 -23.037024 -7.9790685e-08 6.8202201e-08 -5.4779386e-07 2.4021961e-07 -23.037024 0 85300 -23.037024 -23.037024 -1.168753e-08 1.2525873e-07 9.6428395e-08 -2.5674971e-07 -23.037024 0 85356 -23.037024 -23.037024 -8.7597987e-09 -6.8243915e-09 -7.2912322e-09 -1.2163772e-08 -23.037024 0 Loop time of 1.20474 on 1 procs for 713 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 = -23.0370190832 -23.0370242157 -23.0370242157 Force two-norm initial, final = 0.0142829 3.07629e-11 Force max component initial, final = 0.012297 1.25839e-11 Final line search alpha, max atom move = 1 1.25839e-11 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.03 | 1.03 | 1.03 | 0.0 | 85.49 Neigh | 0.0029738 | 0.0029738 | 0.0029738 | 0.0 | 0.25 Comm | 0.041587 | 0.041587 | 0.041587 | 0.0 | 3.45 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.07 Other | | 0.1292 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85356 -23.037982 -23.037982 -4.3530708 4.1397767 -5.2496497 -11.949339 -23.037982 0 85400 -23.037987 -23.037987 0.52264475 0.23393322 0.79257827 0.54142275 -23.037987 0 85500 -23.037987 -23.037987 0.29764632 0.17974393 0.33991857 0.37327644 -23.037987 0 85600 -23.037987 -23.037987 0.19149912 0.18359899 0.25828777 0.1326106 -23.037987 0 85700 -23.037987 -23.037987 0.044125689 0.1235223 -0.017731361 0.026586131 -23.037987 0 85800 -23.037987 -23.037987 2.7248077e-05 0.00016846838 -0.00010501967 1.8295516e-05 -23.037987 0 85900 -23.037987 -23.037987 1.0152123e-07 -2.8778707e-07 4.207367e-07 1.7161404e-07 -23.037987 0 86000 -23.037987 -23.037987 -2.561234e-10 1.0687934e-10 -2.1289904e-10 -6.6235051e-10 -23.037987 0 86021 -23.037987 -23.037987 -2.2953189e-10 -2.2069097e-10 5.4616952e-12 -4.733664e-10 -23.037987 0 Loop time of 1.10876 on 1 procs for 665 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 = -23.0379818871 -23.0379873745 -23.0379873745 Force two-norm initial, final = 0.0147077 6.14309e-13 Force max component initial, final = 0.0123616 4.89702e-13 Final line search alpha, max atom move = 1 4.89702e-13 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94728 | 0.94728 | 0.94728 | 0.0 | 85.44 Neigh | 0.0047047 | 0.0047047 | 0.0047047 | 0.0 | 0.42 Comm | 0.038351 | 0.038351 | 0.038351 | 0.0 | 3.46 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.07 Other | | 0.1175 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 86021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86021 -23.038987 -23.038987 -4.9151889 3.7569729 -5.529922 -12.972618 -23.038987 0 86100 -23.038993 -23.038993 -0.13527539 0.6236265 -0.37412995 -0.65532271 -23.038993 0 86200 -23.038993 -23.038993 -0.021189821 0.0096255063 -0.23242992 0.15923495 -23.038993 0 86300 -23.038993 -23.038993 -0.00075005938 0.0011480751 -0.0052364258 0.0018381725 -23.038993 0 86400 -23.038993 -23.038993 -0.00052490279 -0.0018062218 -0.00059133122 0.00082284461 -23.038993 0 86500 -23.038993 -23.038993 -0.00017103828 -0.00053618402 0.00026176874 -0.00023869957 -23.038993 0 86600 -23.038993 -23.038993 -3.0896566e-05 -1.2250803e-05 -1.4086876e-06 -7.9030207e-05 -23.038993 0 86660 -23.038993 -23.038993 -1.3951356e-06 1.2013401e-06 -4.1975386e-06 -1.1892082e-06 -23.038993 0 Loop time of 1.03508 on 1 procs for 639 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 = -23.0389870348 -23.03899317 -23.03899317 Force two-norm initial, final = 0.0156556 7.4157e-09 Force max component initial, final = 0.0134199 4.34216e-09 Final line search alpha, max atom move = 1 4.34216e-09 Iterations, force evaluations = 639 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8849 | 0.8849 | 0.8849 | 0.0 | 85.49 Neigh | 0.0053341 | 0.0053341 | 0.0053341 | 0.0 | 0.52 Comm | 0.035808 | 0.035808 | 0.035808 | 0.0 | 3.46 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.07 Other | | 0.1082 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 86660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86660 -23.040033 -23.040033 -5.1065482 3.9667272 -5.810145 -13.476227 -23.040033 0 86700 -23.040039 -23.040039 0.48880296 0.32102935 0.6553871 0.48999242 -23.040039 0 86800 -23.040039 -23.040039 0.063745832 0.025361238 0.10151018 0.064366082 -23.040039 0 86900 -23.040039 -23.040039 0.0007332922 0.00036802466 0.00078794498 0.0010439069 -23.040039 0 87000 -23.040039 -23.040039 7.1768975e-05 -0.00037896215 0.00025930708 0.000334962 -23.040039 0 87033 -23.040039 -23.040039 2.1829528e-06 3.5121746e-06 1.134083e-06 1.9026009e-06 -23.040039 0 Loop time of 0.608274 on 1 procs for 373 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0400325886 -23.0400392234 -23.0400392234 Force two-norm initial, final = 0.0163055 1.17794e-08 Force max component initial, final = 0.0139404 3.633e-09 Final line search alpha, max atom move = 0.5 1.8165e-09 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51806 | 0.51806 | 0.51806 | 0.0 | 85.17 Neigh | 0.0049329 | 0.0049329 | 0.0049329 | 0.0 | 0.81 Comm | 0.021219 | 0.021219 | 0.021219 | 0.0 | 3.49 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.07 Other | | 0.06355 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 87033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87033 -23.041116 -23.041116 -5.287181 4.1788709 -6.089106 -13.951308 -23.041116 0 87100 -23.041123 -23.041123 0.076176617 0.34219872 -0.061728502 -0.051940371 -23.041123 0 87200 -23.041123 -23.041123 -0.16750601 -0.095186559 -0.29307112 -0.11426035 -23.041123 0 87300 -23.041123 -23.041123 0.0031015869 -0.0064242942 0.0084491911 0.0072798638 -23.041123 0 87400 -23.041123 -23.041123 -0.00026008216 -0.00024980269 -8.157789e-05 -0.0004488659 -23.041123 0 87500 -23.041123 -23.041123 5.0912965e-06 -1.6695283e-05 -1.4941076e-05 4.6910248e-05 -23.041123 0 87587 -23.041123 -23.041123 -1.4126253e-07 1.8532571e-06 1.638999e-06 -3.9160436e-06 -23.041123 0 Loop time of 0.856904 on 1 procs for 554 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 = -23.0411163567 -23.0411234831 -23.0411234831 Force two-norm initial, final = 0.0169283 4.94494e-09 Force max component initial, final = 0.0144314 4.05084e-09 Final line search alpha, max atom move = 1 4.05084e-09 Iterations, force evaluations = 554 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73389 | 0.73389 | 0.73389 | 0.0 | 85.64 Neigh | 0.00476 | 0.00476 | 0.00476 | 0.0 | 0.56 Comm | 0.029529 | 0.029529 | 0.029529 | 0.0 | 3.45 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.07 Other | | 0.08801 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 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 : 87587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87587 -23.042236 -23.042236 -5.4560851 4.3934847 -6.3664964 -14.395244 -23.042236 0 87600 -23.042242 -23.042242 0.21225939 3.8246623 -3.0431234 -0.14476065 -23.042242 0 87700 -23.042244 -23.042244 0.022649258 0.097855853 0.024549709 -0.054457788 -23.042244 0 87800 -23.042244 -23.042244 5.4096189e-05 0.000117184 0.00022179133 -0.00017668676 -23.042244 0 87900 -23.042244 -23.042244 2.1579214e-07 -1.8141822e-05 6.0197626e-05 -4.1408427e-05 -23.042244 0 87947 -23.042244 -23.042244 9.2060352e-09 1.8420006e-07 -3.3664294e-07 1.8006099e-07 -23.042244 0 Loop time of 0.581704 on 1 procs for 360 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0422360766 -23.0422436811 -23.0422436811 Force two-norm initial, final = 0.0175218 1.91548e-09 Force max component initial, final = 0.0148902 4.01151e-10 Final line search alpha, max atom move = 0.5 2.00576e-10 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49579 | 0.49579 | 0.49579 | 0.0 | 85.23 Neigh | 0.0048132 | 0.0048132 | 0.0048132 | 0.0 | 0.83 Comm | 0.020124 | 0.020124 | 0.020124 | 0.0 | 3.46 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.07 Other | | 0.06048 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 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 : 87947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87947 -23.043389 -23.043389 -5.6121647 4.6106456 -6.6419442 -14.805196 -23.043389 0 88000 -23.043397 -23.043397 -0.21779839 -0.37415281 -0.27340752 -0.0058348518 -23.043397 0 88100 -23.043397 -23.043397 -0.0037656047 -0.038160328 0.012014945 0.014848569 -23.043397 0 88143 -23.043397 -23.043397 0.00030243867 -0.00022452623 0.00066054517 0.00047129707 -23.043397 0 Loop time of 0.305429 on 1 procs for 196 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 = -23.0433892517 -23.0433973146 -23.0433973146 Force two-norm initial, final = 0.0180833 2.0862e-06 Force max component initial, final = 0.0153137 6.83218e-07 Final line search alpha, max atom move = 1 6.83218e-07 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25897 | 0.25897 | 0.25897 | 0.0 | 84.79 Neigh | 0.0047233 | 0.0047233 | 0.0047233 | 0.0 | 1.55 Comm | 0.01053 | 0.01053 | 0.01053 | 0.0 | 3.45 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.07 Other | | 0.03094 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 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 : 88143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88143 -23.044573 -23.044573 -6.1147319 4.6946182 -7.6407988 -15.398015 -23.044573 0 88200 -23.044582 -23.044582 0.19199821 0.99291748 -0.26598684 -0.15093601 -23.044582 0 88300 -23.044582 -23.044582 0.017073495 -0.024059825 0.14710726 -0.071826952 -23.044582 0 88400 -23.044582 -23.044582 -0.034815359 0.0043281924 -0.059682944 -0.049091326 -23.044582 0 88500 -23.044582 -23.044582 0.00016799656 -0.0065563561 0.0025956567 0.0044646891 -23.044582 0 88600 -23.044582 -23.044582 3.2267515e-05 -4.7820862e-05 1.1360987e-05 0.00013326242 -23.044582 0 88700 -23.044582 -23.044582 3.3963528e-06 5.6972631e-06 5.9278219e-08 4.432517e-06 -23.044582 0 88800 -23.044582 -23.044582 1.4155646e-08 7.3116963e-08 9.8150947e-09 -4.0465119e-08 -23.044582 0 88900 -23.044582 -23.044582 -6.1475754e-11 -2.4575199e-10 -1.270483e-10 1.8837302e-10 -23.044582 0 88903 -23.044582 -23.044582 -9.8931243e-10 1.9980877e-10 -2.8477002e-09 -3.2004587e-10 -23.044582 0 Loop time of 1.48942 on 1 procs for 760 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 = -23.0445731663 -23.0445817872 -23.0445817872 Force two-norm initial, final = 0.0190687 2.98427e-12 Force max component initial, final = 0.0159264 2.94535e-12 Final line search alpha, max atom move = 1 2.94535e-12 Iterations, force evaluations = 760 1519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.27 | 1.27 | 1.27 | 0.0 | 85.27 Neigh | 0.0058181 | 0.0058181 | 0.0058181 | 0.0 | 0.39 Comm | 0.051994 | 0.051994 | 0.051994 | 0.0 | 3.49 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.07 Other | | 0.1604 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 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 : 88903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88903 -23.045786 -23.045786 -5.8829444 5.0539534 -7.1892964 -15.51349 -23.045786 0 89000 -23.045795 -23.045795 0.0016328665 0.01176143 0.0031114386 -0.0099742694 -23.045795 0 89100 -23.045795 -23.045795 7.2314205e-07 1.7320689e-05 -2.3673673e-05 8.5224101e-06 -23.045795 0 89200 -23.045795 -23.045795 3.9578391e-09 6.9823037e-09 -5.0987039e-09 9.9899177e-09 -23.045795 0 89297 -23.045795 -23.045795 -1.5729456e-10 -2.7732225e-10 -2.4571119e-10 5.1149762e-11 -23.045795 0 Loop time of 1.28582 on 1 procs for 394 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 = -23.0457856157 -23.0457945124 -23.0457945124 Force two-norm initial, final = 0.0191032 8.55216e-13 Force max component initial, final = 0.0160452 2.86812e-13 Final line search alpha, max atom move = 1 2.86812e-13 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0427 | 1.0427 | 1.0427 | 0.0 | 81.09 Neigh | 0.021328 | 0.021328 | 0.021328 | 0.0 | 1.66 Comm | 0.063968 | 0.063968 | 0.063968 | 0.0 | 4.97 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.016108 | 0.016108 | 0.016108 | 0.0 | 1.25 Other | | 0.1416 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59763 ave 59763 max 59763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59763 Ave neighs/atom = 515.198 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 : 89297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89297 -23.047022 -23.047022 -5.9932537 5.279046 -7.4561864 -15.802621 -23.047022 0 89300 -23.047024 -23.047024 3.3473433 -8.5368259 10.439312 8.1395441 -23.047024 0 89400 -23.047031 -23.047031 -0.026820811 -0.34566696 0.6284667 -0.36326217 -23.047031 0 89500 -23.047032 -23.047032 0.093770557 0.21376607 -0.037350484 0.10489609 -23.047032 0 89600 -23.047032 -23.047032 0.12489913 0.10026241 0.19085582 0.083579143 -23.047032 0 89700 -23.047032 -23.047032 -0.00035503127 -0.00025817044 -0.00023033969 -0.00057658368 -23.047032 0 89800 -23.047032 -23.047032 -2.3374515e-06 -1.8994415e-06 -6.7497975e-08 -5.0454151e-06 -23.047032 0 89900 -23.047032 -23.047032 -2.7063907e-06 -3.2164709e-07 -2.5938758e-06 -5.2036492e-06 -23.047032 0 90000 -23.047032 -23.047032 2.9577727e-08 9.8329156e-08 1.0502194e-07 -1.1461791e-07 -23.047032 0 90100 -23.047032 -23.047032 -2.2087305e-08 -1.605339e-08 -1.200714e-09 -4.9007812e-08 -23.047032 0 90200 -23.047032 -23.047032 8.4990732e-10 1.0279092e-09 -1.0579921e-09 2.5798048e-09 -23.047032 0 90275 -23.047032 -23.047032 7.9358421e-11 1.3187148e-10 2.070571e-10 -1.0085332e-10 -23.047032 0 Loop time of 2.24551 on 1 procs for 978 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 = -23.0470223171 -23.0470315736 -23.0470315736 Force two-norm initial, final = 0.0195513 3.5519e-13 Force max component initial, final = 0.0163437 2.14142e-13 Final line search alpha, max atom move = 1 2.14142e-13 Iterations, force evaluations = 978 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9374 | 1.9374 | 1.9374 | 0.0 | 86.28 Neigh | 0.0039251 | 0.0039251 | 0.0039251 | 0.0 | 0.17 Comm | 0.069894 | 0.069894 | 0.069894 | 0.0 | 3.11 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.01 Modify | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 0.05 Other | | 0.2329 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 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 : 90275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90275 -23.04828 -23.04828 -6.0855836 5.5067811 -7.7190909 -16.044441 -23.04828 0 90300 -23.048288 -23.048288 -0.21361312 -0.84680878 0.55697327 -0.35100384 -23.048288 0 90400 -23.048289 -23.048289 0.32858812 0.36116199 0.093427252 0.53117511 -23.048289 0 90500 -23.048289 -23.048289 -0.12494625 -0.19731636 0.0001759272 -0.17769832 -23.048289 0 90600 -23.048289 -23.048289 0.018034168 0.049029912 -0.00073347646 0.0058060697 -23.048289 0 90673 -23.048289 -23.048289 1.2134321e-05 3.6580597e-05 -1.5510102e-05 1.5332466e-05 -23.048289 0 Loop time of 0.959373 on 1 procs for 398 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0482797694 -23.0482893387 -23.0482893387 Force two-norm initial, final = 0.0199554 7.50428e-08 Force max component initial, final = 0.0165932 3.78296e-08 Final line search alpha, max atom move = 0.5 1.89148e-08 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83119 | 0.83119 | 0.83119 | 0.0 | 86.64 Neigh | 0.0045831 | 0.0045831 | 0.0045831 | 0.0 | 0.48 Comm | 0.041302 | 0.041302 | 0.041302 | 0.0 | 4.31 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.05 Other | | 0.08165 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 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 : 90673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90673 -23.049554 -23.049554 -6.1584266 5.7371494 -7.9773562 -16.235073 -23.049554 0 90700 -23.049563 -23.049563 -0.3121942 -0.3341025 -1.2112196 0.60873947 -23.049563 0 90800 -23.049564 -23.049564 -0.10988021 0.43486053 -0.39725039 -0.36725078 -23.049564 0 90900 -23.049564 -23.049564 -0.045896008 0.021560959 -0.085317441 -0.073931543 -23.049564 0 91000 -23.049564 -23.049564 0.0041067624 0.020722542 -0.013707836 0.0053055811 -23.049564 0 91100 -23.049564 -23.049564 0.0011861107 0.00027298253 -0.0002480083 0.0035333578 -23.049564 0 91200 -23.049564 -23.049564 -0.00052029438 -0.00054394725 -0.00066420202 -0.00035273387 -23.049564 0 91300 -23.049564 -23.049564 3.3280818e-05 0.00017461298 0.00016274895 -0.00023751948 -23.049564 0 91380 -23.049564 -23.049564 -1.7154354e-07 -9.3065797e-07 5.8161472e-07 -1.6558738e-07 -23.049564 0 Loop time of 1.34694 on 1 procs for 707 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0495540164 -23.0495638438 -23.0495638438 Force two-norm initial, final = 0.0203121 3.40038e-08 Force max component initial, final = 0.0167898 5.08224e-09 Final line search alpha, max atom move = 0.5 2.54112e-09 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1426 | 1.1426 | 1.1426 | 0.0 | 84.83 Neigh | 0.0053182 | 0.0053182 | 0.0053182 | 0.0 | 0.39 Comm | 0.044689 | 0.044689 | 0.044689 | 0.0 | 3.32 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.07 Other | | 0.1532 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 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 : 91380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91380 -23.050841 -23.050841 -6.2102414 5.969955 -8.2301924 -16.370487 -23.050841 0 91400 -23.050849 -23.050849 1.8796088 4.5697812 0.39809332 0.67095185 -23.050849 0 91500 -23.050851 -23.050851 -0.33614457 0.036647099 -0.55165027 -0.49343054 -23.050851 0 91600 -23.050851 -23.050851 0.021555404 0.03507599 -0.0066838554 0.036274077 -23.050851 0 91700 -23.050851 -23.050851 -0.0067728686 -0.013367884 -0.00093685051 -0.0060138708 -23.050851 0 91775 -23.050851 -23.050851 4.953019e-08 4.8086641e-07 3.2884278e-07 -6.6111862e-07 -23.050851 0 Loop time of 0.791927 on 1 procs for 395 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.05084075 -23.0508507737 -23.0508507737 Force two-norm initial, final = 0.0206179 3.13638e-09 Force max component initial, final = 0.0169292 6.83688e-10 Final line search alpha, max atom move = 0.5 3.41844e-10 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68206 | 0.68206 | 0.68206 | 0.0 | 86.13 Neigh | 0.0048802 | 0.0048802 | 0.0048802 | 0.0 | 0.62 Comm | 0.025021 | 0.025021 | 0.025021 | 0.0 | 3.16 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.01 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.06 Other | | 0.07937 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 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 : 91775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91775 -23.052136 -23.052136 -6.6009011 6.0105963 -8.4970652 -17.316234 -23.052136 0 91800 -23.052145 -23.052145 -0.65249429 -0.6711589 1.7780667 -3.0643907 -23.052145 0 91900 -23.052146 -23.052146 0.26872751 0.00083714656 0.50164701 0.30369839 -23.052146 0 92000 -23.052146 -23.052146 -0.020896352 -0.047927342 -0.11134706 0.09658535 -23.052146 0 92100 -23.052146 -23.052146 -0.015661065 -0.0032128927 -0.012422164 -0.031348139 -23.052146 0 92200 -23.052146 -23.052146 -0.00013565607 -0.00020588157 -0.000183775 -1.7311648e-05 -23.052146 0 92300 -23.052146 -23.052146 -2.4429104e-05 -3.6347369e-05 -3.3302504e-05 -3.6374397e-06 -23.052146 0 92400 -23.052146 -23.052146 -4.2123135e-06 -4.2777264e-06 -4.9744781e-06 -3.384736e-06 -23.052146 0 92435 -23.052146 -23.052146 -1.5329394e-06 -2.296171e-06 -2.0022852e-06 -3.0036188e-07 -23.052146 0 Loop time of 1.47361 on 1 procs for 660 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 = -23.0521357032 -23.0521461321 -23.0521461321 Force two-norm initial, final = 0.0215671 3.18921e-09 Force max component initial, final = 0.0179066 2.3743e-09 Final line search alpha, max atom move = 1 2.3743e-09 Iterations, force evaluations = 660 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2772 | 1.2772 | 1.2772 | 0.0 | 86.67 Neigh | 0.0058129 | 0.0058129 | 0.0058129 | 0.0 | 0.39 Comm | 0.038828 | 0.038828 | 0.038828 | 0.0 | 2.63 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.05 Other | | 0.1508 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 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 : 92435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92435 -23.053434 -23.053434 -6.2466674 6.44444 -8.7184328 -16.466009 -23.053434 0 92500 -23.053444 -23.053444 -0.072292435 0.2172564 -0.6678751 0.2337414 -23.053444 0 92600 -23.053444 -23.053444 -0.12568678 -0.53829385 0.025894738 0.13533876 -23.053444 0 92700 -23.053444 -23.053444 -0.0096726025 -0.0045695379 0.028527936 -0.052976206 -23.053444 0 92800 -23.053444 -23.053444 -0.0028988373 -0.0030273905 -0.0029031145 -0.002766007 -23.053444 0 92814 -23.053444 -23.053444 -1.2141015e-06 2.9990869e-05 2.8890593e-05 -6.2523767e-05 -23.053444 0 Loop time of 0.63905 on 1 procs for 379 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.053434289 -23.0534444945 -23.0534444945 Force two-norm initial, final = 0.021071 2.36936e-07 Force max component initial, final = 0.0170267 6.46534e-08 Final line search alpha, max atom move = 0.5 3.23267e-08 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.546 | 0.546 | 0.546 | 0.0 | 85.44 Neigh | 0.0057111 | 0.0057111 | 0.0057111 | 0.0 | 0.89 Comm | 0.022275 | 0.022275 | 0.022275 | 0.0 | 3.49 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.07 Other | | 0.06453 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 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 : 92814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92814 -23.05473 -23.05473 -6.2251257 6.6839273 -8.9499245 -16.40938 -23.05473 0 92900 -23.05474 -23.05474 -0.64452573 0.0047595308 -1.1418656 -0.79647113 -23.05474 0 93000 -23.05474 -23.05474 0.12024923 0.33490993 -0.20288359 0.22872135 -23.05474 0 93100 -23.05474 -23.05474 0.0058523433 0.042805756 -0.031796082 0.0065473558 -23.05474 0 93200 -23.05474 -23.05474 -0.00069408018 -0.0027078172 0.002348087 -0.0017225104 -23.05474 0 93221 -23.05474 -23.05474 -1.5437163e-06 -1.828782e-07 -9.5442661e-06 5.0959955e-06 -23.05474 0 Loop time of 0.690543 on 1 procs for 407 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0547298821 -23.0547400557 -23.0547400557 Force two-norm initial, final = 0.0212031 7.79045e-08 Force max component initial, final = 0.0169675 1.39371e-08 Final line search alpha, max atom move = 0.5 6.96855e-09 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5891 | 0.5891 | 0.5891 | 0.0 | 85.31 Neigh | 0.0052557 | 0.0052557 | 0.0052557 | 0.0 | 0.76 Comm | 0.023511 | 0.023511 | 0.023511 | 0.0 | 3.40 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.07 Other | | 0.07204 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 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 : 93221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93221 -23.056017 -23.056017 -5.9963155 6.8893285 -9.6785109 -15.199764 -23.056017 0 93300 -23.056027 -23.056027 0.71645058 0.092168362 0.61027639 1.446907 -23.056027 0 93400 -23.056028 -23.056028 0.05708148 0.15410065 -0.038348351 0.055492139 -23.056028 0 93500 -23.056028 -23.056028 0.065963519 0.0036559 0.057445639 0.13678902 -23.056028 0 93600 -23.056028 -23.056028 0.0081682994 -0.010074817 0.026843116 0.0077365987 -23.056028 0 93700 -23.056028 -23.056028 8.6944274e-07 8.5081899e-06 1.2234189e-05 -1.813405e-05 -23.056028 0 93800 -23.056028 -23.056028 4.2724008e-10 2.0239069e-10 2.3175937e-09 -1.2382641e-09 -23.056028 0 93838 -23.056028 -23.056028 -1.4431149e-09 6.8215552e-12 -2.4543688e-09 -1.8817974e-09 -23.056028 0 Loop time of 1.01451 on 1 procs for 617 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 = -23.0560174929 -23.0560275605 -23.0560275605 Force two-norm initial, final = 0.0206344 3.20843e-12 Force max component initial, final = 0.0157162 2.53772e-12 Final line search alpha, max atom move = 1 2.53772e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8594 | 0.8594 | 0.8594 | 0.0 | 84.71 Neigh | 0.0053239 | 0.0053239 | 0.0053239 | 0.0 | 0.52 Comm | 0.034264 | 0.034264 | 0.034264 | 0.0 | 3.38 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.07 Other | | 0.1147 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59843 ave 59843 max 59843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59843 Ave neighs/atom = 515.888 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 : 93838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93838 -23.057292 -23.057292 -5.5590771 7.4933776 -9.3892007 -14.781408 -23.057292 0 93900 -23.057301 -23.057301 -0.06252769 -0.16432829 -0.43108182 0.40782705 -23.057301 0 94000 -23.057301 -23.057301 -0.18252333 -0.061615966 -0.06622737 -0.41972667 -23.057301 0 94100 -23.057301 -23.057301 0.12586662 0.14734266 0.25108947 -0.020832275 -23.057301 0 94200 -23.057301 -23.057301 0.023738884 -0.11903863 0.075331718 0.11492357 -23.057301 0 94300 -23.057301 -23.057301 -1.2773322e-06 0.00032158356 -0.00011319921 -0.00021221635 -23.057301 0 94324 -23.057301 -23.057301 -1.2255728e-05 4.848846e-06 -1.1845077e-05 -2.9770953e-05 -23.057301 0 Loop time of 1.03241 on 1 procs for 486 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0572916427 -23.0573011036 -23.0573011036 Force two-norm initial, final = 0.0203693 6.2434e-08 Force max component initial, final = 0.0152831 3.07816e-08 Final line search alpha, max atom move = 0.5 1.53908e-08 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87977 | 0.87977 | 0.87977 | 0.0 | 85.21 Neigh | 0.0070171 | 0.0070171 | 0.0070171 | 0.0 | 0.68 Comm | 0.040375 | 0.040375 | 0.040375 | 0.0 | 3.91 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.05 Other | | 0.1046 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59843 ave 59843 max 59843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59843 Ave neighs/atom = 515.888 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94324 -23.058544 -23.058544 -5.9877967 7.4086799 -9.5867185 -15.785352 -23.058544 0 94400 -23.058553 -23.058553 0.43189424 0.37110418 0.71047836 0.21410016 -23.058553 0 94500 -23.058553 -23.058553 0.050153469 0.28044511 -0.0038565326 -0.12612817 -23.058553 0 94600 -23.058553 -23.058553 0.039513633 0.025287336 0.15922917 -0.065975606 -23.058553 0 94700 -23.058553 -23.058553 0.0017721858 0.0074498341 0.0037600146 -0.0058932912 -23.058553 0 94800 -23.058553 -23.058553 5.0195744e-07 7.1187574e-07 5.0539092e-07 2.8860566e-07 -23.058553 0 94801 -23.058553 -23.058553 -3.1753275e-07 1.49132e-06 -3.2552015e-06 8.1128324e-07 -23.058553 0 Loop time of 0.716928 on 1 procs for 477 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 = -23.0585436542 -23.0585531905 -23.0585531905 Force two-norm initial, final = 0.0212036 3.83781e-09 Force max component initial, final = 0.0163206 3.36554e-09 Final line search alpha, max atom move = 1 3.36554e-09 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61457 | 0.61457 | 0.61457 | 0.0 | 85.72 Neigh | 0.0056183 | 0.0056183 | 0.0056183 | 0.0 | 0.78 Comm | 0.02471 | 0.02471 | 0.02471 | 0.0 | 3.45 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.07 Other | | 0.07143 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59827 ave 59827 max 59827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59827 Ave neighs/atom = 515.75 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 : 94801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94801 -23.059767 -23.059767 -5.842793 7.6520117 -9.7746622 -15.405728 -23.059767 0 94900 -23.059776 -23.059776 -0.0050339003 -0.00061405579 -0.013646694 -0.00084095121 -23.059776 0 95000 -23.059776 -23.059776 -5.2131898e-05 -9.1554783e-06 -5.6956893e-05 -9.0283324e-05 -23.059776 0 95100 -23.059776 -23.059776 -3.0541575e-08 -4.8410836e-08 9.0889121e-09 -5.23028e-08 -23.059776 0 95115 -23.059776 -23.059776 6.5187223e-09 3.7764797e-09 -3.9306122e-08 5.508581e-08 -23.059776 0 Loop time of 0.62343 on 1 procs for 314 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 = -23.0597672551 -23.0597763877 -23.0597763877 Force two-norm initial, final = 0.0210599 1.02448e-10 Force max component initial, final = 0.0159275 5.69521e-11 Final line search alpha, max atom move = 1 5.69521e-11 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55219 | 0.55219 | 0.55219 | 0.0 | 88.57 Neigh | 0.0043314 | 0.0043314 | 0.0043314 | 0.0 | 0.69 Comm | 0.019607 | 0.019607 | 0.019607 | 0.0 | 3.14 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.05 Other | | 0.0469 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59843 ave 59843 max 59843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59843 Ave neighs/atom = 515.888 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 : 95115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95115 -23.060954 -23.060954 -5.6622723 7.8948859 -9.9485462 -14.933157 -23.060954 0 95200 -23.060963 -23.060963 0.083945946 0.097824787 0.17646451 -0.022451462 -23.060963 0 95300 -23.060963 -23.060963 0.027178345 0.043052593 0.06361917 -0.025136727 -23.060963 0 95400 -23.060963 -23.060963 0.020143612 0.062054364 0.035020543 -0.03664407 -23.060963 0 95500 -23.060963 -23.060963 0.00071812967 0.043056729 -0.015870022 -0.025032318 -23.060963 0 95593 -23.060963 -23.060963 -0.00025800491 -0.00014773512 -0.00048259987 -0.00014367973 -23.060963 0 Loop time of 0.730402 on 1 procs for 478 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 = -23.0609544821 -23.060963116 -23.060963116 Force two-norm initial, final = 0.0208424 5.44109e-07 Force max component initial, final = 0.0154384 4.98927e-07 Final line search alpha, max atom move = 1 4.98927e-07 Iterations, force evaluations = 478 955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62553 | 0.62553 | 0.62553 | 0.0 | 85.64 Neigh | 0.0053761 | 0.0053761 | 0.0053761 | 0.0 | 0.74 Comm | 0.025104 | 0.025104 | 0.025104 | 0.0 | 3.44 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.06 Other | | 0.07383 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59795 ave 59795 max 59795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59795 Ave neighs/atom = 515.474 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 : 95593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95593 -23.062098 -23.062098 -5.8073731 7.2860805 -10.290223 -14.417977 -23.062098 0 95600 -23.062104 -23.062104 -0.057322277 -1.0517394 -0.71333753 1.5931101 -23.062104 0 95700 -23.062106 -23.062106 -0.43985912 -0.77219185 0.097864595 -0.64525012 -23.062106 0 95800 -23.062106 -23.062106 -0.010364351 -0.1143893 -0.012894176 0.096190422 -23.062106 0 95900 -23.062106 -23.062106 0.017409483 -0.0094907325 -0.0092938671 0.071013048 -23.062106 0 95982 -23.062106 -23.062106 -9.3895737e-07 -2.7580761e-05 -7.9335761e-07 2.5557246e-05 -23.062106 0 Loop time of 0.626074 on 1 procs for 389 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.062098276 -23.0621063527 -23.0621063527 Force two-norm initial, final = 0.0203512 8.71651e-08 Force max component initial, final = 0.0149053 2.85111e-08 Final line search alpha, max atom move = 0.5 1.42556e-08 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5384 | 0.5384 | 0.5384 | 0.0 | 86.00 Neigh | 0.0039256 | 0.0039256 | 0.0039256 | 0.0 | 0.63 Comm | 0.020936 | 0.020936 | 0.020936 | 0.0 | 3.34 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.07 Other | | 0.06229 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59795 ave 59795 max 59795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59795 Ave neighs/atom = 515.474 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 : 95982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95982 -23.06319 -23.06319 -5.1908526 8.3699698 -10.251126 -13.691402 -23.06319 0 96000 -23.063197 -23.063197 -0.26754018 -0.028229354 -0.37441437 -0.39997683 -23.063197 0 96100 -23.063197 -23.063197 0.00014881527 -0.00072421964 -0.00051164176 0.0016823072 -23.063197 0 96200 -23.063197 -23.063197 2.5678302e-06 1.2115331e-05 -5.2075272e-05 4.7663432e-05 -23.063197 0 96203 -23.063197 -23.063197 1.754517e-06 -1.8900063e-06 2.8386072e-06 4.3149502e-06 -23.063197 0 Loop time of 0.496746 on 1 procs for 221 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 = -23.0631900649 -23.0631974365 -23.0631974365 Force two-norm initial, final = 0.0201858 8.70059e-09 Force max component initial, final = 0.0141537 4.4607e-09 Final line search alpha, max atom move = 1 4.4607e-09 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42038 | 0.42038 | 0.42038 | 0.0 | 84.63 Neigh | 0.0038612 | 0.0038612 | 0.0038612 | 0.0 | 0.78 Comm | 0.035519 | 0.035519 | 0.035519 | 0.0 | 7.15 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.05 Other | | 0.03668 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59795 ave 59795 max 59795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59795 Ave neighs/atom = 515.474 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 : 96203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96203 -23.06422 -23.06422 -4.8936391 8.6061617 -10.374386 -12.912693 -23.06422 0 96300 -23.064227 -23.064227 -0.028666675 -0.29053481 0.4731315 -0.26859672 -23.064227 0 96400 -23.064227 -23.064227 0.087714306 -0.0091124183 0.13421267 0.13804267 -23.064227 0 96500 -23.064227 -23.064227 -0.029504715 -0.045585802 -0.032528639 -0.010399704 -23.064227 0 96588 -23.064227 -23.064227 4.6098628e-05 -7.1243563e-05 -1.4921179e-05 0.00022446063 -23.064227 0 Loop time of 0.584352 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 = linesearch alpha is zero Energy initial, next-to-last, final = -23.0642204109 -23.0642270366 -23.0642270366 Force two-norm initial, final = 0.0197519 5.23824e-07 Force max component initial, final = 0.0133484 2.32036e-07 Final line search alpha, max atom move = 0.5 1.16018e-07 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50027 | 0.50027 | 0.50027 | 0.0 | 85.61 Neigh | 0.005213 | 0.005213 | 0.005213 | 0.0 | 0.89 Comm | 0.019932 | 0.019932 | 0.019932 | 0.0 | 3.41 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.06 Other | | 0.05849 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59795 ave 59795 max 59795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59795 Ave neighs/atom = 515.474 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 : 96588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96588 -23.06518 -23.06518 -4.5546338 8.8378249 -10.477895 -12.023831 -23.06518 0 96600 -23.065185 -23.065185 -0.32983039 -0.96125935 0.78643127 -0.8146631 -23.065185 0 96700 -23.065186 -23.065186 0.12803377 -0.33684371 0.1307956 0.59014944 -23.065186 0 96800 -23.065186 -23.065186 0.020113759 0.07014211 -0.038225253 0.028424421 -23.065186 0 96900 -23.065186 -23.065186 0.0064149815 0.015773243 0.024429406 -0.020957705 -23.065186 0 97000 -23.065186 -23.065186 0.00011656908 -0.00016772772 -0.00047115411 0.00098858906 -23.065186 0 97100 -23.065186 -23.065186 -0.00029059807 -0.00031461049 -0.00019797088 -0.00035921285 -23.065186 0 97200 -23.065186 -23.065186 0.00026756755 0.00041112518 0.00036906395 2.2513512e-05 -23.065186 0 97300 -23.065186 -23.065186 1.4533104e-05 4.8698958e-05 -6.1666402e-05 5.6566756e-05 -23.065186 0 97400 -23.065186 -23.065186 1.38973e-07 4.3314511e-08 4.6537444e-08 3.2706704e-07 -23.065186 0 97500 -23.065186 -23.065186 -9.4170437e-10 9.7486291e-09 9.566441e-09 -2.2140183e-08 -23.065186 0 97583 -23.065186 -23.065186 -4.0629538e-10 -1.2610412e-09 -2.2366691e-10 2.6582196e-10 -23.065186 0 Loop time of 2.36707 on 1 procs for 995 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 = -23.0651803481 -23.0651861697 -23.0651861697 Force two-norm initial, final = 0.0192541 1.45839e-12 Force max component initial, final = 0.0124292 1.30346e-12 Final line search alpha, max atom move = 1 1.30346e-12 Iterations, force evaluations = 995 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0267 | 2.0267 | 2.0267 | 0.0 | 85.62 Neigh | 0.0048892 | 0.0048892 | 0.0048892 | 0.0 | 0.21 Comm | 0.075236 | 0.075236 | 0.075236 | 0.0 | 3.18 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.04 Other | | 0.2589 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 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 : 97583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97583 -23.066061 -23.066061 -4.1729283 9.063845 -10.560168 -11.022462 -23.066061 0 97600 -23.066065 -23.066065 -0.73553586 -1.3934442 -0.81100325 -0.0021601631 -23.066065 0 97700 -23.066066 -23.066066 0.0027921212 -0.081643772 0.074618578 0.015401558 -23.066066 0 97800 -23.066066 -23.066066 -0.0026958029 -0.0042941055 -0.00027155153 -0.0035217517 -23.066066 0 97900 -23.066066 -23.066066 -0.00019107157 -0.0044299657 0.0024911111 0.0013656399 -23.066066 0 98000 -23.066066 -23.066066 -3.4113252e-05 -3.7675043e-05 -0.00010990665 4.524194e-05 -23.066066 0 98100 -23.066066 -23.066066 8.5112062e-07 6.7324751e-07 8.6105556e-07 1.0190588e-06 -23.066066 0 98200 -23.066066 -23.066066 -4.6891761e-09 -9.7648874e-09 5.005561e-08 -5.4358251e-08 -23.066066 0 98235 -23.066066 -23.066066 -1.390982e-09 -6.4471188e-09 2.4328113e-10 2.0308916e-09 -23.066066 0 Loop time of 1.22327 on 1 procs for 652 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 = -23.0660606426 -23.0660656218 -23.0660656218 Force two-norm initial, final = 0.0187021 7.26363e-12 Force max component initial, final = 0.0113937 6.66384e-12 Final line search alpha, max atom move = 1 6.66384e-12 Iterations, force evaluations = 652 1303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0451 | 1.0451 | 1.0451 | 0.0 | 85.43 Neigh | 0.004806 | 0.004806 | 0.004806 | 0.0 | 0.39 Comm | 0.051382 | 0.051382 | 0.051382 | 0.0 | 4.20 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.05 Other | | 0.1212 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 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 : 98235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98235 -23.066852 -23.066852 -3.7476647 9.2825215 -10.619884 -9.9056319 -23.066852 0 98300 -23.066856 -23.066856 -0.30860922 -0.49246338 -0.34212926 -0.091235019 -23.066856 0 98400 -23.066856 -23.066856 -0.024324449 -0.01713065 -0.03570024 -0.020142457 -23.066856 0 98500 -23.066856 -23.066856 -0.0004086229 -4.9638592e-05 -2.8579221e-05 -0.0011476509 -23.066856 0 98590 -23.066856 -23.066856 1.7148036e-08 1.0310243e-05 -4.2819391e-06 -5.9768598e-06 -23.066856 0 Loop time of 0.577712 on 1 procs for 355 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0668518999 -23.0668560216 -23.0668560216 Force two-norm initial, final = 0.0181089 8.3937e-08 Force max component initial, final = 0.0109773 1.60892e-08 Final line search alpha, max atom move = 0.5 8.04458e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48711 | 0.48711 | 0.48711 | 0.0 | 84.32 Neigh | 0.0025561 | 0.0025561 | 0.0025561 | 0.0 | 0.44 Comm | 0.018245 | 0.018245 | 0.018245 | 0.0 | 3.16 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.07 Other | | 0.06935 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98590 -23.067545 -23.067545 -3.278539 9.4923009 -10.655742 -8.6721756 -23.067545 0 98600 -23.067547 -23.067547 0.39561564 0.39653452 0.3983685 0.39194389 -23.067547 0 98700 -23.067548 -23.067548 0.001585959 0.0040459665 -0.0025477064 0.0032596168 -23.067548 0 98800 -23.067548 -23.067548 6.5881581e-06 -1.0123037e-05 1.4635717e-05 1.5251794e-05 -23.067548 0 98900 -23.067548 -23.067548 2.4165982e-08 3.5706086e-08 3.316976e-08 3.6221002e-09 -23.067548 0 98902 -23.067548 -23.067548 1.0461744e-10 -1.4163252e-09 3.0113602e-10 1.4290415e-09 -23.067548 0 Loop time of 0.505974 on 1 procs for 312 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 = -23.0675446497 -23.067547927 -23.067547927 Force two-norm initial, final = 0.0174932 4.64518e-12 Force max component initial, final = 0.0110142 1.47712e-12 Final line search alpha, max atom move = 1 1.47712e-12 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43218 | 0.43218 | 0.43218 | 0.0 | 85.42 Neigh | 0.0027428 | 0.0027428 | 0.0027428 | 0.0 | 0.54 Comm | 0.017438 | 0.017438 | 0.017438 | 0.0 | 3.45 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.08 Other | | 0.05311 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98902 -23.068129 -23.068129 -2.7656309 9.6913753 -10.666553 -7.3217147 -23.068129 0 99000 -23.068132 -23.068132 0.0070388078 0.0080099424 0.012685361 0.00042111966 -23.068132 0 99100 -23.068132 -23.068132 2.0123781e-05 1.3701999e-05 5.7543573e-06 4.0914988e-05 -23.068132 0 99200 -23.068132 -23.068132 -1.1771818e-09 -2.2927438e-08 1.3905866e-08 5.490027e-09 -23.068132 0 99282 -23.068132 -23.068132 -6.4626426e-11 -9.2194067e-10 2.3855402e-10 4.8950738e-10 -23.068132 0 Loop time of 0.853965 on 1 procs for 380 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 = -23.0681294463 -23.068131925 -23.068131925 Force two-norm initial, final = 0.0168801 1.20467e-12 Force max component initial, final = 0.0110252 9.52878e-13 Final line search alpha, max atom move = 1 9.52878e-13 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71523 | 0.71523 | 0.71523 | 0.0 | 83.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04041 | 0.04041 | 0.04041 | 0.0 | 4.73 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.05 Other | | 0.09783 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99282 -23.068597 -23.068597 -2.2095106 9.8778878 -10.651319 -5.8551003 -23.068597 0 99300 -23.068599 -23.068599 -0.277878 -0.12395796 -0.26529725 -0.44437877 -23.068599 0 99400 -23.068599 -23.068599 -0.0010606998 0.0003834052 -0.0017933452 -0.0017721593 -23.068599 0 99485 -23.068599 -23.068599 1.6437396e-05 2.6030203e-05 1.1711907e-05 1.1570078e-05 -23.068599 0 Loop time of 0.525341 on 1 procs for 203 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 = -23.0685969821 -23.0685987441 -23.0685987441 Force two-norm initial, final = 0.0163022 3.22716e-08 Force max component initial, final = 0.0110092 2.69033e-08 Final line search alpha, max atom move = 1 2.69033e-08 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44412 | 0.44412 | 0.44412 | 0.0 | 84.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046483 | 0.046483 | 0.046483 | 0.0 | 8.85 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.01 Modify | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.04 Other | | 0.03447 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99485 -23.068938 -23.068938 -1.6112669 10.049857 -10.609197 -4.2744606 -23.068938 0 99500 -23.068939 -23.068939 0.035598676 0.031115311 0.12350287 -0.047822152 -23.068939 0 99600 -23.068939 -23.068939 0.068336826 0.07403558 0.057131009 0.073843888 -23.068939 0 99700 -23.068939 -23.068939 -0.001017021 0.00086748264 -0.00026920573 -0.0036493399 -23.068939 0 99800 -23.068939 -23.068939 -0.0014040635 -0.0013459546 -0.0022118517 -0.00065438412 -23.068939 0 99900 -23.068939 -23.068939 -2.8652665e-06 1.419548e-05 1.4596627e-05 -3.7387907e-05 -23.068939 0 100000 -23.068939 -23.068939 -1.5505335e-08 3.2734799e-07 -1.9966288e-08 -3.5389771e-07 -23.068939 0 100100 -23.068939 -23.068939 -5.6729319e-09 3.9813393e-07 1.3019438e-07 -5.4534711e-07 -23.068939 0 100179 -23.068939 -23.068939 -8.6729766e-09 -5.9446924e-09 -7.7607661e-09 -1.2313471e-08 -23.068939 0 Loop time of 1.3429 on 1 procs for 694 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 = -23.0689382104 -23.0689393771 -23.0689393771 Force two-norm initial, final = 0.0157997 1.68397e-11 Force max component initial, final = 0.0109656 1.27271e-11 Final line search alpha, max atom move = 1 1.27271e-11 Iterations, force evaluations = 694 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1651 | 1.1651 | 1.1651 | 0.0 | 86.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06199 | 0.06199 | 0.06199 | 0.0 | 4.62 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.06 Other | | 0.1149 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100179 -23.069144 -23.069144 -0.97263414 10.205136 -10.539627 -2.5834116 -23.069144 0 100200 -23.069145 -23.069145 0.062607291 0.051327465 0.068642538 0.067851868 -23.069145 0 100300 -23.069145 -23.069145 8.0331798e-05 -3.8066456e-05 0.00011252115 0.0001665407 -23.069145 0 100400 -23.069145 -23.069145 5.9092522e-08 -7.745971e-07 -7.0933448e-07 1.6612092e-06 -23.069145 0 100500 -23.069145 -23.069145 -4.1764925e-08 -4.291707e-08 -8.6759597e-08 4.3818915e-09 -23.069145 0 100600 -23.069145 -23.069145 1.3667982e-07 1.3753466e-07 1.0245661e-07 1.7004818e-07 -23.069145 0 100681 -23.069145 -23.069145 2.7557545e-09 3.5913567e-09 2.8827286e-09 1.7931783e-09 -23.069145 0 Loop time of 0.750005 on 1 procs for 502 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 = -23.0691444789 -23.0691452136 -23.0691452136 Force two-norm initial, final = 0.01542 5.207e-12 Force max component initial, final = 0.0108936 3.71177e-12 Final line search alpha, max atom move = 1 3.71177e-12 Iterations, force evaluations = 502 1003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64582 | 0.64582 | 0.64582 | 0.0 | 86.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025978 | 0.025978 | 0.025978 | 0.0 | 3.46 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.07 Other | | 0.07756 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100681 -23.069208 -23.069208 -0.29585777 10.341692 -10.442242 -0.78702376 -23.069208 0 100700 -23.069208 -23.069208 -0.012614219 -0.004944759 -0.054969877 0.022071979 -23.069208 0 100800 -23.069208 -23.069208 1.9079578e-06 2.0991691e-05 -2.6987776e-05 1.1719958e-05 -23.069208 0 100822 -23.069208 -23.069208 6.7695767e-06 1.5424899e-05 3.1942377e-07 4.5644069e-06 -23.069208 0 Loop time of 0.216453 on 1 procs for 141 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 = -23.0692076689 -23.0692081772 -23.0692081772 Force two-norm initial, final = 0.0152141 1.66407e-08 Force max component initial, final = 0.0107929 1.59421e-08 Final line search alpha, max atom move = 1 1.59421e-08 Iterations, force evaluations = 141 282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18589 | 0.18589 | 0.18589 | 0.0 | 85.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075333 | 0.0075333 | 0.0075333 | 0.0 | 3.48 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.07 Other | | 0.02284 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:03:04 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.85074 3.85074 3.85074 Created orthogonal box = (0 0 0) to (4.71617 2.72288 128.947) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.28823 5.44577 6.66967 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 = 11.9781 ghost atom cutoff = 11.9781 binsize = 5.98904, bins = 1 1 22 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) = 4.451 | 4.451 | 4.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -22.627935 -22.627935 1969.667 -155.45565 -155.45565 6219.9122 -22.627935 0 100 -22.976768 -22.976768 21.687042 28.430578 42.188887 -5.5583388 -22.976768 0 200 -22.978876 -22.978876 -0.37272539 85.380635 -69.513339 -16.985472 -22.978876 0 300 -22.979717 -22.979717 3.329355 -1.911747 -1.4471923 13.347004 -22.979717 0 400 -22.979816 -22.979816 -1.6446145 -2.1820927 -1.4167991 -1.3349516 -22.979816 0 500 -22.979821 -22.979821 0.19911435 -0.016850793 -1.1157391 1.7299329 -22.979821 0 600 -23.019948 -23.019948 -42.830938 -62.695679 -78.711684 12.914548 -23.019948 0 700 -23.04159 -23.04159 -22.929497 88.44876 -113.08436 -44.152894 -23.04159 0 800 -23.055939 -23.055939 -81.953006 -92.148926 -103.00522 -50.704876 -23.055939 0 900 -23.058301 -23.058301 -24.435032 -75.793211 6.7805242 -4.29241 -23.058301 0 1000 -23.060986 -23.060986 4.0935336 3.9165434 3.9129101 4.4511474 -23.060986 0 1100 -23.061884 -23.061884 0.99893843 0.86535758 5.6348681 -3.5034104 -23.061884 0 1200 -23.062291 -23.062291 -22.593279 -13.436292 -30.720911 -23.622633 -23.062291 0 1300 -23.063439 -23.063439 -2.0155646 -2.8612814 -2.0186922 -1.1667201 -23.063439 0 1400 -23.063449 -23.063449 0.17696015 0.040839775 0.041270109 0.44877057 -23.063449 0 1500 -23.06345 -23.06345 -0.60795346 -1.093241 -1.4118848 0.68126539 -23.06345 0 1600 -23.063453 -23.063453 -0.21924034 0.098936777 -0.95480195 0.19814416 -23.063453 0 1700 -23.063453 -23.063453 -0.3298214 -0.28821037 -0.50876732 -0.19248652 -23.063453 0 1800 -23.063453 -23.063453 -0.092759169 0.26666538 -0.06326523 -0.48167766 -23.063453 0 1900 -23.063453 -23.063453 0.048726854 0.085700603 0.057953039 0.0025269199 -23.063453 0 2000 -23.063454 -23.063454 0.016429433 -0.013960506 0.026936462 0.036312344 -23.063454 0 2100 -23.063454 -23.063454 -0.0013597366 0.012311707 0.0038204247 -0.020211341 -23.063454 0 2106 -23.063454 -23.063454 -0.0023101725 -0.0026450636 -0.0017406123 -0.0025448417 -23.063454 0 Loop time of 5.18676 on 1 procs for 2106 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 = -22.6279347177 -23.0634535477 -23.0634535477 Force two-norm initial, final = 7.05146 5.29009e-06 Force max component initial, final = 6.42842 2.74024e-06 Final line search alpha, max atom move = 1 2.74024e-06 Iterations, force evaluations = 2106 4207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6105 | 3.6105 | 3.6105 | 0.0 | 69.61 Neigh | 0.96907 | 0.96907 | 0.96907 | 0.0 | 18.68 Comm | 0.24154 | 0.24154 | 0.24154 | 0.0 | 4.66 Output | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3651 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7874 ave 7874 max 7874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 646 Dangerous builds = 385 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 : 2106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2106 -22.625371 -22.625371 1959.6149 408.72801 -703.21101 6173.3276 -22.625371 0 2200 -22.969843 -22.969843 -99.134655 35.835219 -148.4742 -184.76499 -22.969843 0 2300 -22.97172 -22.97172 -4.5422926 -8.9434289 -8.8047191 4.1212702 -22.97172 0 2400 -22.980042 -22.980042 568.6614 670.02474 357.83864 678.12081 -22.980042 0 2500 -23.043489 -23.043489 28.418267 -85.027361 75.671097 94.611064 -23.043489 0 2600 -23.056766 -23.056766 59.24569 -43.418344 49.132133 172.02328 -23.056766 0 2700 -23.062438 -23.062438 -66.016876 12.775694 -211.05829 0.23196464 -23.062438 0 2800 -23.064488 -23.064488 -29.555969 7.6852162 -56.385962 -39.967161 -23.064488 0 2900 -23.066276 -23.066276 -4.4801212 -4.9898402 -3.4125182 -5.0380053 -23.066276 0 3000 -23.06777 -23.06777 -46.868984 -58.983821 6.2046869 -87.827817 -23.06777 0 3100 -23.068631 -23.068631 0.869827 1.6045436 1.6680574 -0.66311995 -23.068631 0 3200 -23.068646 -23.068646 -0.9499041 -1.3678111 -1.7255981 0.24369697 -23.068646 0 3300 -23.06866 -23.06866 0.16493757 -0.77499128 0.35112325 0.91868073 -23.06866 0 3400 -23.06866 -23.06866 0.9920224 1.0646956 0.34331025 1.5680613 -23.06866 0 3500 -23.068661 -23.068661 0.11396678 0.24627445 0.21233088 -0.11670497 -23.068661 0 3600 -23.068663 -23.068663 -0.014966636 -0.024502096 -0.046699106 0.026301294 -23.068663 0 3700 -23.068663 -23.068663 0.00085922866 -0.0028239355 -0.0065315455 0.011933167 -23.068663 0 3800 -23.068663 -23.068663 -0.01462368 -0.012058718 -0.021479739 -0.010332583 -23.068663 0 3900 -23.068663 -23.068663 0.0028343937 0.012296043 -0.0060148145 0.0022219525 -23.068663 0 4000 -23.068663 -23.068663 0.00052870509 -0.00016345538 0.0027751382 -0.0010255676 -23.068663 0 4100 -23.068663 -23.068663 0.0016132352 -0.0018830508 0.0020653152 0.0046574413 -23.068663 0 4200 -23.068663 -23.068663 0.00037673125 0.0031511417 -0.0014083568 -0.00061259115 -23.068663 0 4300 -23.068663 -23.068663 0.00043764649 0.00028910665 0.0013776594 -0.00035382655 -23.068663 0 4400 -23.068663 -23.068663 -0.00023131177 -8.1511708e-05 -0.00081323109 0.00020080748 -23.068663 0 4500 -23.068663 -23.068663 0.00016860001 0.00037673599 5.5011476e-05 7.4052574e-05 -23.068663 0 4574 -23.068663 -23.068663 -4.9199601e-06 -2.1703584e-05 -2.2869015e-05 2.9812719e-05 -23.068663 0 Loop time of 5.75698 on 1 procs for 2468 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.6253709261 -23.0686632408 -23.0686632408 Force two-norm initial, final = 7.03829 1.0592e-07 Force max component initial, final = 6.38115 3.08165e-08 Final line search alpha, max atom move = 0.5 1.54083e-08 Iterations, force evaluations = 2468 4930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2329 | 4.2329 | 4.2329 | 0.0 | 73.53 Neigh | 0.72432 | 0.72432 | 0.72432 | 0.0 | 12.58 Comm | 0.22634 | 0.22634 | 0.22634 | 0.0 | 3.93 Output | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5728 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 569 Dangerous builds = 310 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4574 -23.015669 -23.015669 260.50052 -303.43547 410.66819 674.26882 -23.015669 0 4600 -23.027087 -23.027087 -38.169715 -6.7170647 33.871526 -141.66361 -23.027087 0 4700 -23.028033 -23.028033 -6.1731942 1.6543492 -12.524799 -7.6491327 -23.028033 0 4800 -23.028049 -23.028049 -0.013068806 0.14870268 -0.033138721 -0.15477037 -23.028049 0 4900 -23.028049 -23.028049 -0.056316602 -0.093918966 -0.062562452 -0.01246839 -23.028049 0 4929 -23.028049 -23.028049 -1.2682371e-05 0.00020583908 -6.4568575e-05 -0.00017931762 -23.028049 0 Loop time of 0.628574 on 1 procs for 355 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0156685893 -23.0280490664 -23.0280490664 Force two-norm initial, final = 0.901277 2.09991e-06 Force max component initial, final = 0.696882 4.51922e-07 Final line search alpha, max atom move = 0.5 2.25961e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47887 | 0.47887 | 0.47887 | 0.0 | 76.18 Neigh | 0.067649 | 0.067649 | 0.067649 | 0.0 | 10.76 Comm | 0.023509 | 0.023509 | 0.023509 | 0.0 | 3.74 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.06 Other | | 0.05806 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4929 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4929 -23.028033 -23.028033 0.095600486 -0.067530436 0.10203155 0.25230035 -23.028033 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4929 -23.028033 -23.028033 0.095600486 -0.067530436 0.10203155 0.25230035 -23.028033 0 5000 -23.028033 -23.028033 -0.00036710148 0.0048733023 0.0025830944 -0.0085577011 -23.028033 0 5100 -23.028033 -23.028033 4.1183834e-06 2.7734165e-06 5.1156813e-06 4.4660524e-06 -23.028033 0 5146 -23.028033 -23.028033 2.0265559e-05 4.15107e-05 8.5354843e-06 1.0750491e-05 -23.028033 0 Loop time of 0.362377 on 1 procs for 217 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 = -23.0280325951 -23.0280325976 -23.0280325976 Force two-norm initial, final = 0.000302268 4.5347e-08 Force max component initial, final = 0.000261072 4.29539e-08 Final line search alpha, max atom move = 1 4.29539e-08 Iterations, force evaluations = 217 433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3107 | 0.3107 | 0.3107 | 0.0 | 85.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012602 | 0.012602 | 0.012602 | 0.0 | 3.48 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.07 Other | | 0.03879 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5146 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5146 -23.02803 -23.02803 0.026948509 -0.020923833 0.031353999 0.07041536 -23.02803 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5146 -23.02803 -23.02803 0.026948509 -0.020923833 0.031353999 0.07041536 -23.02803 0 5195 -23.02803 -23.02803 0.00099698494 0.0015973578 0.00010853705 0.00128506 -23.02803 0 Loop time of 0.0848899 on 1 procs for 49 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 = -23.0280298496 -23.0280298498 -23.0280298498 Force two-norm initial, final = 8.70588e-05 2.30913e-06 Force max component initial, final = 7.28634e-05 1.65289e-06 Final line search alpha, max atom move = 1 1.65289e-06 Iterations, force evaluations = 49 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072382 | 0.072382 | 0.072382 | 0.0 | 85.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030694 | 0.0030694 | 0.0030694 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.07 Other | | 0.009375 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5195 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5195 -23.028041 -23.028041 -0.040759478 0.027389765 -0.03928388 -0.11038432 -23.028041 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5195 -23.028041 -23.028041 -0.040759478 0.027389765 -0.03928388 -0.11038432 -23.028041 0 5200 -23.028041 -23.028041 0.0053588851 0.0056395434 0.0050472687 0.0053898432 -23.028041 0 5283 -23.028041 -23.028041 3.4485975e-06 5.2173606e-05 -4.7197871e-05 5.3700576e-06 -23.028041 0 Loop time of 0.267152 on 1 procs for 88 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0280408245 -23.0280408248 -23.0280408248 Force two-norm initial, final = 0.000128191 1.35492e-07 Force max component initial, final = 0.000114222 5.39875e-08 Final line search alpha, max atom move = 0.5 2.69937e-08 Iterations, force evaluations = 88 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24775 | 0.24775 | 0.24775 | 0.0 | 92.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048513 | 0.0048513 | 0.0048513 | 0.0 | 1.82 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.01 Modify | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Other | | 0.01444 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5283 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5283 -23.028034 -23.028034 0.029468872 -0.01869014 0.028493265 0.078603491 -23.028034 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5283 -23.028034 -23.028034 0.029468872 -0.01869014 0.028493265 0.078603491 -23.028034 0 5300 -23.028034 -23.028034 -0.0058319684 -0.0071610925 -0.005984994 -0.0043498186 -23.028034 0 5400 -23.028034 -23.028034 -2.0632006e-05 -2.9655867e-05 -5.6139909e-05 2.3899758e-05 -23.028034 0 5500 -23.028034 -23.028034 -4.9375865e-07 -1.0015996e-06 -3.4956225e-07 -1.3011406e-07 -23.028034 0 5600 -23.028034 -23.028034 -1.2333376e-07 -5.5540321e-08 -1.8684404e-07 -1.2761692e-07 -23.028034 0 5678 -23.028034 -23.028034 1.0550606e-09 1.2917536e-09 9.6946848e-10 9.0395963e-10 -23.028034 0 Loop time of 0.768723 on 1 procs for 395 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 = -23.0280336218 -23.028033622 -23.028033622 Force two-norm initial, final = 9.14556e-05 2.95935e-12 Force max component initial, final = 8.13362e-05 1.33666e-12 Final line search alpha, max atom move = 1 1.33666e-12 Iterations, force evaluations = 395 789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65221 | 0.65221 | 0.65221 | 0.0 | 84.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032382 | 0.032382 | 0.032382 | 0.0 | 4.21 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.05 Other | | 0.08365 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5678 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5678 -23.02803 -23.02803 0.012293589 -0.0070521821 0.010854845 0.033078104 -23.02803 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5678 -23.02803 -23.02803 0.012293589 -0.0070521821 0.010854845 0.033078104 -23.02803 0 5700 -23.02803 -23.02803 -8.3287459e-05 -0.0036408884 -0.0018254155 0.0052164415 -23.02803 0 5743 -23.02803 -23.02803 -4.1036223e-07 -1.1289437e-06 -1.1887044e-07 1.6727491e-08 -23.02803 0 Loop time of 0.0951881 on 1 procs for 65 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0280298498 -23.0280298498 -23.0280298498 Force two-norm initial, final = 3.76258e-05 3.82605e-08 Force max component initial, final = 3.42281e-05 1.33445e-08 Final line search alpha, max atom move = 0.5 6.67225e-09 Iterations, force evaluations = 65 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082507 | 0.082507 | 0.082507 | 0.0 | 86.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032516 | 0.0032516 | 0.0032516 | 0.0 | 3.42 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.07 Other | | 0.009338 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5743 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5743 -23.02803 -23.02803 -0.0048784469 0.0046361789 -0.0068298095 -0.01244171 -23.02803 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5743 -23.02803 -23.02803 -0.0048784469 0.0046361789 -0.0068298095 -0.01244171 -23.02803 0 5781 -23.02803 -23.02803 2.6572341e-06 3.7799731e-06 3.6327888e-06 5.5894054e-07 -23.02803 0 Loop time of 0.0624762 on 1 procs for 38 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0280295084 -23.0280295084 -23.0280295084 Force two-norm initial, final = 1.67573e-05 9.2699e-08 Force max component initial, final = 1.28743e-05 2.7549e-08 Final line search alpha, max atom move = 0.5 1.37745e-08 Iterations, force evaluations = 38 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053555 | 0.053555 | 0.053555 | 0.0 | 85.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021806 | 0.0021806 | 0.0021806 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.07 Other | | 0.006697 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5781 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5781 -23.028033 -23.028033 -0.022045615 0.016330427 -0.024509708 -0.057957565 -23.028033 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5781 -23.028033 -23.028033 -0.022045615 0.016330427 -0.024509708 -0.057957565 -23.028033 0 5800 -23.028033 -23.028033 -0.010152652 -0.010284014 -0.010490787 -0.009683156 -23.028033 0 5900 -23.028033 -23.028033 2.9580973e-05 2.1282014e-05 6.6674678e-05 7.8622638e-07 -23.028033 0 6000 -23.028033 -23.028033 9.5525563e-09 3.0391402e-09 1.9157102e-08 6.4614264e-09 -23.028033 0 6100 -23.028033 -23.028033 9.4177927e-10 4.6725044e-09 -1.4387399e-09 -4.0842675e-10 -23.028033 0 6200 -23.028033 -23.028033 1.2361612e-09 -9.7150519e-10 3.2636089e-09 1.4163797e-09 -23.028033 0 6206 -23.028033 -23.028033 -1.436659e-10 1.6779566e-11 -1.0389254e-10 -3.4388473e-10 -23.028033 0 Loop time of 0.655992 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 = -23.0280325974 -23.0280325976 -23.0280325976 Force two-norm initial, final = 7.0441e-05 5.95282e-13 Force max component initial, final = 5.99725e-05 3.5584e-13 Final line search alpha, max atom move = 1 3.5584e-13 Iterations, force evaluations = 425 849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5647 | 0.5647 | 0.5647 | 0.0 | 86.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022577 | 0.022577 | 0.022577 | 0.0 | 3.44 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.07 Other | | 0.06812 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6206 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6206 -23.028031 -23.028031 0.013170983 -0.0096250224 0.014467936 0.034670035 -23.028031 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6206 -23.028031 -23.028031 0.013170983 -0.0096250224 0.014467936 0.034670035 -23.028031 0 6300 -23.028031 -23.028031 5.5102694e-05 8.29086e-05 8.0880415e-05 1.5190685e-06 -23.028031 0 6400 -23.028031 -23.028031 8.0117249e-07 1.8644802e-06 -1.5460942e-07 6.9364665e-07 -23.028031 0 6500 -23.028031 -23.028031 1.4785375e-08 7.107702e-09 8.7538548e-09 2.8494569e-08 -23.028031 0 6558 -23.028031 -23.028031 -6.1376506e-10 -2.8297372e-10 -1.1115061e-09 -4.468154e-10 -23.028031 0 Loop time of 0.606106 on 1 procs for 352 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 = -23.0280306241 -23.0280306242 -23.0280306242 Force two-norm initial, final = 4.19586e-05 1.73536e-12 Force max component initial, final = 3.58754e-05 1.15015e-12 Final line search alpha, max atom move = 1 1.15015e-12 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53473 | 0.53473 | 0.53473 | 0.0 | 88.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017899 | 0.017899 | 0.017899 | 0.0 | 2.95 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.06 Other | | 0.05303 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6558 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6558 -23.02803 -23.02803 0.0088783274 -0.0067023955 0.010046679 0.023290698 -23.02803 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6558 -23.02803 -23.02803 0.0088783274 -0.0067023955 0.010046679 0.023290698 -23.02803 0 6600 -23.02803 -23.02803 1.3660132e-05 -0.00023929418 -0.00015662694 0.00043690151 -23.02803 0 6700 -23.02803 -23.02803 4.1054669e-06 3.9649166e-06 3.5626761e-06 4.788808e-06 -23.02803 0 6800 -23.02803 -23.02803 -1.1502759e-06 -2.8161143e-06 -2.8708868e-06 2.2361735e-06 -23.02803 0 6900 -23.02803 -23.02803 -1.5098461e-06 -2.31821e-08 -8.115582e-07 -3.694798e-06 -23.02803 0 6913 -23.02803 -23.02803 -7.5461026e-09 -1.1414818e-07 9.6470204e-08 -4.9603271e-09 -23.02803 0 Loop time of 0.590637 on 1 procs for 355 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0280295084 -23.0280295084 -23.0280295084 Force two-norm initial, final = 2.8491e-05 1.40416e-09 Force max component initial, final = 2.41004e-05 2.67967e-10 Final line search alpha, max atom move = 0.5 1.33984e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52036 | 0.52036 | 0.52036 | 0.0 | 88.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01781 | 0.01781 | 0.01781 | 0.0 | 3.02 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.06 Other | | 0.05204 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6913 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6913 -23.028029 -23.028029 0.0045855084 -0.0037800071 0.0056255803 0.011910952 -23.028029 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6913 -23.028029 -23.028029 0.0045855084 -0.0037800071 0.0056255803 0.011910952 -23.028029 0 7000 -23.028029 -23.028029 1.9958389e-05 4.1498301e-05 2.9524372e-05 -1.1147505e-05 -23.028029 0 7100 -23.028029 -23.028029 -9.0349181e-08 -7.9863131e-07 -5.828794e-07 1.1104632e-06 -23.028029 0 7200 -23.028029 -23.028029 -6.8326205e-09 -1.4183437e-08 5.4342228e-09 -1.1748648e-08 -23.028029 0 7295 -23.028029 -23.028029 -4.1919725e-09 -1.4374522e-09 -6.6499102e-09 -4.4885552e-09 -23.028029 0 Loop time of 1.22708 on 1 procs for 382 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 = -23.0280292503 -23.0280292503 -23.0280292503 Force two-norm initial, final = 1.50492e-05 8.45081e-12 Force max component initial, final = 1.23251e-05 6.8811e-12 Final line search alpha, max atom move = 1 6.8811e-12 Iterations, force evaluations = 382 763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0268 | 1.0268 | 1.0268 | 0.0 | 83.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021299 | 0.021299 | 0.021299 | 0.0 | 1.74 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.03 Other | | 0.1785 | | | 14.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7295 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7295 -23.02803 -23.02803 0.00029261618 -0.00085748676 0.001204327 0.00053100833 -23.02803 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7295 -23.02803 -23.02803 0.00029261618 -0.00085748676 0.001204327 0.00053100833 -23.02803 0 7300 -23.02803 -23.02803 -0.0001659984 -0.00013548645 -0.00017841646 -0.00018409228 -23.02803 0 7317 -23.02803 -23.02803 -3.9026292e-08 -3.5412639e-07 2.2620458e-07 1.0842934e-08 -23.02803 0 Loop time of 0.0790169 on 1 procs for 22 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0280298498 -23.0280298498 -23.0280298498 Force two-norm initial, final = 2.18524e-06 1.32497e-08 Force max component initial, final = 1.2462e-06 3.0246e-09 Final line search alpha, max atom move = 0.5 1.5123e-09 Iterations, force evaluations = 22 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073323 | 0.073323 | 0.073323 | 0.0 | 92.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013485 | 0.0013485 | 0.0013485 | 0.0 | 1.71 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.03 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.04 Other | | 0.004288 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7317 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7317 -23.028029 -23.028029 0.00039026482 6.3092505e-05 -4.9299575e-05 0.0011570015 -23.028029 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7317 -23.028029 -23.028029 0.00039026482 6.3092505e-05 -4.9299575e-05 0.0011570015 -23.028029 0 7347 -23.028029 -23.028029 -1.5406086e-06 -3.1807495e-06 -3.8871382e-06 2.4460618e-06 -23.028029 0 Loop time of 0.101508 on 1 procs for 30 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0280294428 -23.0280294428 -23.0280294428 Force two-norm initial, final = 1.24088e-06 1.96173e-08 Force max component initial, final = 1.19723e-06 6.29883e-09 Final line search alpha, max atom move = 0.5 3.14941e-09 Iterations, force evaluations = 30 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082454 | 0.082454 | 0.082454 | 0.0 | 81.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001694 | 0.001694 | 0.001694 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.07 Other | | 0.01729 | | | 17.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7347 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7347 -23.028029 -23.028029 -0.00068445982 0.00079085493 -0.001158688 -0.0016855464 -23.028029 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7347 -23.028029 -23.028029 -0.00068445982 0.00079085493 -0.001158688 -0.0016855464 -23.028029 0 7359 -23.028029 -23.028029 9.0038427e-06 8.7638861e-06 9.0009116e-06 9.2467305e-06 -23.028029 0 Loop time of 0.0558701 on 1 procs for 12 steps with 116 atoms 43.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0280292503 -23.0280292503 -23.0280292503 Force two-norm initial, final = 2.55382e-06 7.39843e-08 Force max component initial, final = 1.74415e-06 2.35805e-08 Final line search alpha, max atom move = 0.5 1.17902e-08 Iterations, force evaluations = 12 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05231 | 0.05231 | 0.05231 | 0.0 | 93.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.04 Other | | 0.002692 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7359 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7359 -23.028029 -23.028029 -0.0017471266 0.0015333912 -0.0022510698 -0.0045237012 -23.028029 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7359 -23.028029 -23.028029 -0.0017471266 0.0015333912 -0.0022510698 -0.0045237012 -23.028029 0 7376 -23.028029 -23.028029 -6.2229544e-07 -9.2884033e-07 -1.016415e-06 7.8369024e-08 -23.028029 0 Loop time of 0.074358 on 1 procs for 17 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0280292721 -23.0280292721 -23.0280292721 Force two-norm initial, final = 5.84306e-06 1.4943e-07 Force max component initial, final = 4.68097e-06 5.15639e-08 Final line search alpha, max atom move = 0.5 2.57819e-08 Iterations, force evaluations = 17 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069267 | 0.069267 | 0.069267 | 0.0 | 93.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012565 | 0.0012565 | 0.0012565 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.03 Other | | 0.003809 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7376 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7376 -23.028029 -23.028029 0.0010115992 -0.00085457078 0.0012671848 0.0026221837 -23.028029 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7376 -23.028029 -23.028029 0.0010115992 -0.00085457078 0.0012671848 0.0026221837 -23.028029 0 7400 -23.028029 -23.028029 -6.1730362e-07 -1.6053945e-06 -1.5747114e-06 1.3281951e-06 -23.028029 0 7500 -23.028029 -23.028029 5.6340409e-07 6.1489001e-07 6.9566769e-07 3.7965456e-07 -23.028029 0 7566 -23.028029 -23.028029 7.8410983e-08 1.2558931e-08 1.4957212e-07 7.3101901e-08 -23.028029 0 Loop time of 0.38347 on 1 procs for 190 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 = -23.0280292344 -23.0280292344 -23.0280292344 Force two-norm initial, final = 3.34733e-06 1.96787e-10 Force max component initial, final = 2.71335e-06 1.54772e-10 Final line search alpha, max atom move = 1 1.54772e-10 Iterations, force evaluations = 190 379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34098 | 0.34098 | 0.34098 | 0.0 | 88.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010549 | 0.010549 | 0.010549 | 0.0 | 2.75 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.05 Other | | 0.03168 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7566 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7566 -23.028029 -23.028029 0.00074399696 -0.00067097953 0.00099203143 0.001910939 -23.028029 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7566 -23.028029 -23.028029 0.00074399696 -0.00067097953 0.00099203143 0.001910939 -23.028029 0 7600 -23.028029 -23.028029 -1.1551603e-05 -3.6480988e-05 -2.2534271e-05 2.4360449e-05 -23.028029 0 7700 -23.028029 -23.028029 -7.8217993e-06 5.8865648e-06 -2.0748239e-06 -2.7277139e-05 -23.028029 0 7800 -23.028029 -23.028029 1.1421347e-05 1.1370714e-05 1.2473606e-05 1.0419722e-05 -23.028029 0 7900 -23.028029 -23.028029 -1.6933337e-06 -3.4607042e-06 -3.1680903e-06 1.5487934e-06 -23.028029 0 7936 -23.028029 -23.028029 -5.3910183e-08 1.5179321e-08 -1.5722368e-07 -1.9686187e-08 -23.028029 0 Loop time of 0.688642 on 1 procs for 370 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0280292503 -23.0280292503 -23.0280292503 Force two-norm initial, final = 2.50925e-06 4.36179e-10 Force max component initial, final = 1.97738e-06 1.6269e-10 Final line search alpha, max atom move = 0.5 8.13449e-11 Iterations, force evaluations = 370 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60054 | 0.60054 | 0.60054 | 0.0 | 87.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021488 | 0.021488 | 0.021488 | 0.0 | 3.12 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.06 Other | | 0.06609 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7936 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7936 -23.028029 -23.028029 -0.00033847436 0.00031267947 -0.00046155712 -0.00086654543 -23.028029 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7936 -23.028029 -23.028029 -0.00033847436 0.00031267947 -0.00046155712 -0.00086654543 -23.028029 0 7948 -23.028029 -23.028029 4.4621368e-06 5.0639963e-06 3.9684688e-06 4.3539454e-06 -23.028029 0 Loop time of 0.016417 on 1 procs for 12 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0280292356 -23.0280292356 -23.0280292356 Force two-norm initial, final = 1.15077e-06 3.54347e-08 Force max component initial, final = 8.96672e-07 1.17763e-08 Final line search alpha, max atom move = 0.5 5.88813e-09 Iterations, force evaluations = 12 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014385 | 0.014385 | 0.014385 | 0.0 | 87.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.07 Other | | 0.00147 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7948 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7948 -23.028029 -23.028029 -0.00040103403 0.00036339048 -0.00052651099 -0.0010399816 -23.028029 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7948 -23.028029 -23.028029 -0.00040103403 0.00036339048 -0.00052651099 -0.0010399816 -23.028029 0 7960 -23.028029 -23.028029 5.0508774e-06 5.6729822e-06 4.9202426e-06 4.5594073e-06 -23.028029 0 Loop time of 0.021703 on 1 procs for 12 steps with 116 atoms 110.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0280292344 -23.0280292344 -23.0280292344 Force two-norm initial, final = 1.35527e-06 6.02667e-08 Force max component initial, final = 1.07614e-06 2.05673e-08 Final line search alpha, max atom move = 0.5 1.02836e-08 Iterations, force evaluations = 12 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01857 | 0.01857 | 0.01857 | 0.0 | 85.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.06 Other | | 0.002335 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:17 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.85074 3.85074 3.85074 Created orthogonal box = (0 0 0) to (4.71617 2.72288 128.947) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.28823 5.44577 6.66967 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 = 11.9781 ghost atom cutoff = 11.9781 binsize = 5.98904, bins = 1 1 22 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) = 4.451 | 4.451 | 4.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -22.627935 -22.627935 1969.667 -155.45565 -155.45565 6219.9122 -22.627935 0 100 -22.976768 -22.976768 21.687042 28.430578 42.188887 -5.5583388 -22.976768 0 200 -22.978876 -22.978876 -0.37272539 85.380635 -69.513339 -16.985472 -22.978876 0 300 -22.979717 -22.979717 3.329355 -1.911747 -1.4471923 13.347004 -22.979717 0 400 -22.979816 -22.979816 -1.6446145 -2.1820927 -1.4167991 -1.3349516 -22.979816 0 500 -22.979821 -22.979821 0.19911435 -0.016850793 -1.1157391 1.7299329 -22.979821 0 600 -23.019948 -23.019948 -42.830938 -62.695679 -78.711684 12.914548 -23.019948 0 700 -23.04159 -23.04159 -22.929497 88.44876 -113.08436 -44.152894 -23.04159 0 800 -23.055939 -23.055939 -81.953006 -92.148926 -103.00522 -50.704876 -23.055939 0 900 -23.058301 -23.058301 -24.435032 -75.793211 6.7805242 -4.29241 -23.058301 0 1000 -23.060986 -23.060986 4.0935336 3.9165434 3.9129101 4.4511474 -23.060986 0 1100 -23.061884 -23.061884 0.99893843 0.86535758 5.6348681 -3.5034104 -23.061884 0 1200 -23.062291 -23.062291 -22.593279 -13.436292 -30.720911 -23.622633 -23.062291 0 1300 -23.063439 -23.063439 -2.0155646 -2.8612814 -2.0186922 -1.1667201 -23.063439 0 1400 -23.063449 -23.063449 0.17696015 0.040839775 0.041270109 0.44877057 -23.063449 0 1500 -23.06345 -23.06345 -0.60795346 -1.093241 -1.4118848 0.68126539 -23.06345 0 1600 -23.063453 -23.063453 -0.21924034 0.098936777 -0.95480195 0.19814416 -23.063453 0 1700 -23.063453 -23.063453 -0.3298214 -0.28821037 -0.50876732 -0.19248652 -23.063453 0 1800 -23.063453 -23.063453 -0.092759169 0.26666538 -0.06326523 -0.48167766 -23.063453 0 1900 -23.063453 -23.063453 0.048726854 0.085700603 0.057953039 0.0025269199 -23.063453 0 2000 -23.063454 -23.063454 0.016429433 -0.013960506 0.026936462 0.036312344 -23.063454 0 2100 -23.063454 -23.063454 -0.0013597366 0.012311707 0.0038204247 -0.020211341 -23.063454 0 2106 -23.063454 -23.063454 -0.0023101725 -0.0026450636 -0.0017406123 -0.0025448417 -23.063454 0 Loop time of 4.61425 on 1 procs for 2106 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 = -22.6279347177 -23.0634535477 -23.0634535477 Force two-norm initial, final = 7.05146 5.29009e-06 Force max component initial, final = 6.42842 2.74024e-06 Final line search alpha, max atom move = 1 2.74024e-06 Iterations, force evaluations = 2106 4207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0911 | 3.0911 | 3.0911 | 0.0 | 66.99 Neigh | 0.92521 | 0.92521 | 0.92521 | 0.0 | 20.05 Comm | 0.22487 | 0.22487 | 0.22487 | 0.0 | 4.87 Output | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3725 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7874 ave 7874 max 7874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 646 Dangerous builds = 385 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 : 2106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2106 -22.625371 -22.625371 1959.6149 408.72801 -703.21101 6173.3276 -22.625371 0 2200 -22.969843 -22.969843 -99.134655 35.835219 -148.4742 -184.76499 -22.969843 0 2300 -22.97172 -22.97172 -4.5422926 -8.9434289 -8.8047191 4.1212702 -22.97172 0 2400 -22.980042 -22.980042 568.6614 670.02474 357.83864 678.12081 -22.980042 0 2500 -23.043489 -23.043489 28.418267 -85.027361 75.671097 94.611064 -23.043489 0 2600 -23.056766 -23.056766 59.24569 -43.418344 49.132133 172.02328 -23.056766 0 2700 -23.062438 -23.062438 -66.016876 12.775694 -211.05829 0.23196464 -23.062438 0 2800 -23.064488 -23.064488 -29.555969 7.6852162 -56.385962 -39.967161 -23.064488 0 2900 -23.066276 -23.066276 -4.4801212 -4.9898402 -3.4125182 -5.0380053 -23.066276 0 3000 -23.06777 -23.06777 -46.868984 -58.983821 6.2046869 -87.827817 -23.06777 0 3100 -23.068631 -23.068631 0.869827 1.6045436 1.6680574 -0.66311995 -23.068631 0 3200 -23.068646 -23.068646 -0.9499041 -1.3678111 -1.7255981 0.24369697 -23.068646 0 3300 -23.06866 -23.06866 0.16493757 -0.77499128 0.35112325 0.91868073 -23.06866 0 3400 -23.06866 -23.06866 0.9920224 1.0646956 0.34331025 1.5680613 -23.06866 0 3500 -23.068661 -23.068661 0.11396678 0.24627445 0.21233088 -0.11670497 -23.068661 0 3600 -23.068663 -23.068663 -0.014966636 -0.024502096 -0.046699106 0.026301294 -23.068663 0 3700 -23.068663 -23.068663 0.00085922866 -0.0028239355 -0.0065315455 0.011933167 -23.068663 0 3800 -23.068663 -23.068663 -0.01462368 -0.012058718 -0.021479739 -0.010332583 -23.068663 0 3900 -23.068663 -23.068663 0.0028343937 0.012296043 -0.0060148145 0.0022219525 -23.068663 0 4000 -23.068663 -23.068663 0.00052870509 -0.00016345538 0.0027751382 -0.0010255676 -23.068663 0 4100 -23.068663 -23.068663 0.0016132352 -0.0018830508 0.0020653152 0.0046574413 -23.068663 0 4200 -23.068663 -23.068663 0.00037673125 0.0031511417 -0.0014083568 -0.00061259115 -23.068663 0 4300 -23.068663 -23.068663 0.00043764649 0.00028910665 0.0013776594 -0.00035382655 -23.068663 0 4400 -23.068663 -23.068663 -0.00023131177 -8.1511708e-05 -0.00081323109 0.00020080748 -23.068663 0 4500 -23.068663 -23.068663 0.00016860001 0.00037673599 5.5011476e-05 7.4052574e-05 -23.068663 0 4574 -23.068663 -23.068663 -4.9199601e-06 -2.1703584e-05 -2.2869015e-05 2.9812719e-05 -23.068663 0 Loop time of 5.6699 on 1 procs for 2468 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22.6253709261 -23.0686632408 -23.0686632408 Force two-norm initial, final = 7.03829 1.0592e-07 Force max component initial, final = 6.38115 3.08165e-08 Final line search alpha, max atom move = 0.5 1.54083e-08 Iterations, force evaluations = 2468 4930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0642 | 4.0642 | 4.0642 | 0.0 | 71.68 Neigh | 0.86718 | 0.86718 | 0.86718 | 0.0 | 15.29 Comm | 0.26253 | 0.26253 | 0.26253 | 0.0 | 4.63 Output | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4754 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 569 Dangerous builds = 310 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4574 -23.069173 -23.069173 3.0912645 4.1753458 4.1849576 0.91349002 -23.069173 0 4600 -23.069173 -23.069173 -0.01192359 -0.019507606 -0.062657312 0.046394149 -23.069173 0 4694 -23.069173 -23.069173 -0.0010450879 -0.0010774488 -0.00086764862 -0.0011901662 -23.069173 0 Loop time of 0.39148 on 1 procs for 120 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 = -23.0691730764 -23.0691731222 -23.0691731222 Force two-norm initial, final = 0.006183 1.94215e-06 Force max component initial, final = 0.00432531 1.2301e-06 Final line search alpha, max atom move = 1 1.2301e-06 Iterations, force evaluations = 120 240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34873 | 0.34873 | 0.34873 | 0.0 | 89.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067115 | 0.0067115 | 0.0067115 | 0.0 | 1.71 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.04 Other | | 0.03588 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4694 -23.015927 -23.015927 258.20741 -306.18222 408.01213 672.79232 -23.015927 0 4700 -23.024875 -23.024875 83.486704 -21.191213 236.98583 34.665499 -23.024875 0 4800 -23.028249 -23.028249 -0.48214511 -6.9142212 3.1573243 2.3104616 -23.028249 0 4900 -23.028296 -23.028296 -0.0052266763 0.078944675 -0.16819697 0.073572263 -23.028296 0 5000 -23.028296 -23.028296 -0.0018695807 -0.00038479504 -0.0025048567 -0.0027190904 -23.028296 0 5055 -23.028296 -23.028296 -2.1293465e-05 -5.0989173e-05 -3.9927223e-06 -8.8984994e-06 -23.028296 0 Loop time of 1.2713 on 1 procs for 361 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0159266198 -23.0282956156 -23.0282956156 Force two-norm initial, final = 0.899807 6.44598e-07 Force max component initial, final = 0.695368 1.0533e-07 Final line search alpha, max atom move = 0.5 5.2665e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94326 | 0.94326 | 0.94326 | 0.0 | 74.20 Neigh | 0.17425 | 0.17425 | 0.17425 | 0.0 | 13.71 Comm | 0.046917 | 0.046917 | 0.046917 | 0.0 | 3.69 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.04 Other | | 0.1063 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59651 ave 59651 max 59651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59651 Ave neighs/atom = 514.233 Neighbor list builds = 59 Dangerous builds = 33 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5055 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5055 -23.028276 -23.028276 0.10164116 -0.069516509 0.10482294 0.26961706 -23.028276 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5055 -23.028276 -23.028276 0.10164116 -0.069516509 0.10482294 0.26961706 -23.028276 0 5100 -23.028276 -23.028276 0.0011756351 -0.0088948931 0.0043650891 0.0080567092 -23.028276 0 5200 -23.028276 -23.028276 -0.00036219201 -0.00021610989 -0.00070865607 -0.00016181008 -23.028276 0 5300 -23.028276 -23.028276 -9.8390989e-05 -2.3607195e-05 -0.00016142169 -0.00011014408 -23.028276 0 5400 -23.028276 -23.028276 -1.1068994e-05 -7.0811863e-06 5.9714788e-06 -3.2097275e-05 -23.028276 0 5407 -23.028276 -23.028276 6.5282032e-07 -2.925989e-06 -4.1424428e-07 5.2986943e-06 -23.028276 0 Loop time of 0.633138 on 1 procs for 352 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 = -23.0282757085 -23.0282757111 -23.0282757111 Force two-norm initial, final = 0.000319814 1.14293e-08 Force max component initial, final = 0.000278993 5.48297e-09 Final line search alpha, max atom move = 1 5.48297e-09 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54538 | 0.54538 | 0.54538 | 0.0 | 86.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021346 | 0.021346 | 0.021346 | 0.0 | 3.37 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.07 Other | | 0.0659 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5407 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5407 -23.02827 -23.02827 0.033001658 -0.022717358 0.034107622 0.087614712 -23.02827 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5407 -23.02827 -23.02827 0.033001658 -0.022717358 0.034107622 0.087614712 -23.02827 0 5465 -23.02827 -23.02827 3.39021e-06 2.8945494e-06 7.1418187e-06 1.3426198e-07 -23.02827 0 Loop time of 0.132168 on 1 procs for 58 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.028269524 -23.0282695243 -23.0282695243 Force two-norm initial, final = 0.000104153 3.37551e-08 Force max component initial, final = 9.06617e-05 7.39019e-09 Final line search alpha, max atom move = 0.5 3.6951e-09 Iterations, force evaluations = 58 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11982 | 0.11982 | 0.11982 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030396 | 0.0030396 | 0.0030396 | 0.0 | 2.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.05 Other | | 0.009248 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5465 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5465 -23.028277 -23.028277 -0.035655906 0.024027449 -0.036589575 -0.094405591 -23.028277 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5465 -23.028277 -23.028277 -0.035655906 0.024027449 -0.036589575 -0.094405591 -23.028277 0 5500 -23.028277 -23.028277 0.00054282031 -6.0112051e-05 -0.0008760309 0.0025646039 -23.028277 0 5600 -23.028277 -23.028277 1.6531442e-05 -1.3345898e-05 3.3678293e-05 2.9261931e-05 -23.028277 0 5700 -23.028277 -23.028277 3.7698114e-09 1.1166e-09 -1.3011058e-09 1.149394e-08 -23.028277 0 5760 -23.028277 -23.028277 9.6988484e-10 1.6671262e-09 -7.4024187e-10 1.9827702e-09 -23.028277 0 Loop time of 0.563375 on 1 procs for 295 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.0282770564 -23.0282770567 -23.0282770567 Force two-norm initial, final = 0.00011154 2.79807e-12 Force max component initial, final = 9.76888e-05 2.05173e-12 Final line search alpha, max atom move = 1 2.05173e-12 Iterations, force evaluations = 295 589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48923 | 0.48923 | 0.48923 | 0.0 | 86.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01768 | 0.01768 | 0.01768 | 0.0 | 3.14 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.06 Other | | 0.05602 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5760 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5760 -23.028272 -23.028272 0.026413514 -0.017855854 0.027138224 0.069958171 -23.028272 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5760 -23.028272 -23.028272 0.026413514 -0.017855854 0.027138224 0.069958171 -23.028272 0 5800 -23.028272 -23.028272 0.00028291504 -8.7584823e-05 2.1395242e-05 0.00091493469 -23.028272 0 5900 -23.028272 -23.028272 4.1042759e-05 8.7752626e-05 8.4433638e-06 2.6932288e-05 -23.028272 0 5999 -23.028272 -23.028272 -6.9555863e-06 -3.3792873e-06 -1.4863977e-05 -2.623495e-06 -23.028272 0 Loop time of 0.475158 on 1 procs for 239 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 = -23.0282715754 -23.0282715756 -23.0282715756 Force two-norm initial, final = 8.27262e-05 3.23616e-08 Force max component initial, final = 7.23911e-05 1.53809e-08 Final line search alpha, max atom move = 1 1.53809e-08 Iterations, force evaluations = 239 477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39131 | 0.39131 | 0.39131 | 0.0 | 82.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029514 | 0.029514 | 0.029514 | 0.0 | 6.21 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.06 Other | | 0.05399 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5999 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5999 -23.02827 -23.02827 0.0092410669 -0.0061738186 0.0094462798 0.02445074 -23.02827 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5999 -23.02827 -23.02827 0.0092410669 -0.0061738186 0.0094462798 0.02445074 -23.02827 0 6000 -23.02827 -23.02827 -0.0051470827 -0.0088181998 -0.0038268706 -0.0027961778 -23.02827 0 6036 -23.02827 -23.02827 6.4133066e-06 9.9349766e-06 1.0299976e-05 -9.9503286e-07 -23.02827 0 Loop time of 0.0645781 on 1 procs for 37 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0282695243 -23.0282695243 -23.0282695243 Force two-norm initial, final = 2.88217e-05 2.96603e-07 Force max component initial, final = 2.53011e-05 1.06764e-07 Final line search alpha, max atom move = 0.5 5.33822e-08 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055273 | 0.055273 | 0.055273 | 0.0 | 85.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022717 | 0.0022717 | 0.0022717 | 0.0 | 3.52 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.07 Other | | 0.006973 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6036 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6036 -23.028271 -23.028271 -0.0079109532 0.0055241341 -0.0082047167 -0.021052277 -23.028271 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6036 -23.028271 -23.028271 -0.0079109532 0.0055241341 -0.0082047167 -0.021052277 -23.028271 0 6060 -23.028271 -23.028271 2.8108912e-05 2.061113e-05 1.5308314e-05 4.8407292e-05 -23.028271 0 Loop time of 0.0434389 on 1 procs for 24 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0282709028 -23.0282709028 -23.0282709028 Force two-norm initial, final = 2.51323e-05 3.54302e-07 Force max component initial, final = 2.17844e-05 1.22329e-07 Final line search alpha, max atom move = 0.5 6.11645e-08 Iterations, force evaluations = 24 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037432 | 0.037432 | 0.037432 | 0.0 | 86.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014558 | 0.0014558 | 0.0014558 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.08 Other | | 0.004517 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6060 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6060 -23.02827 -23.02827 0.0061325388 -0.0041971368 0.0063324351 0.016262318 -23.02827 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6060 -23.02827 -23.02827 0.0061325388 -0.0041971368 0.0063324351 0.016262318 -23.02827 0 6100 -23.02827 -23.02827 1.0338038e-06 0.00012246622 -0.00016784 4.8475195e-05 -23.02827 0 6200 -23.02827 -23.02827 1.5965475e-07 3.8609938e-07 2.9100235e-07 -1.981375e-07 -23.02827 0 6300 -23.02827 -23.02827 4.2055881e-08 4.0193926e-08 3.7812558e-08 4.8161159e-08 -23.02827 0 6400 -23.02827 -23.02827 1.011029e-09 -3.7512904e-09 -2.2328198e-09 9.0171971e-09 -23.02827 0 6500 -23.02827 -23.02827 -1.5768334e-09 -1.7077294e-09 -1.6934097e-09 -1.3293611e-09 -23.02827 0 6532 -23.02827 -23.02827 -4.4479585e-10 -4.8682273e-10 -5.6142385e-10 -2.8614097e-10 -23.02827 0 Loop time of 0.981584 on 1 procs for 472 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 = -23.0282697848 -23.0282697848 -23.0282697848 Force two-norm initial, final = 1.93479e-05 8.83654e-13 Force max component initial, final = 1.68279e-05 5.80949e-13 Final line search alpha, max atom move = 1 5.80949e-13 Iterations, force evaluations = 472 943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85154 | 0.85154 | 0.85154 | 0.0 | 86.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035038 | 0.035038 | 0.035038 | 0.0 | 3.57 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.06 Other | | 0.09426 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6532 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6532 -23.02827 -23.02827 0.0018130657 -0.0012965539 0.0018980416 0.0048377093 -23.02827 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6532 -23.02827 -23.02827 0.0018130657 -0.0012965539 0.0018980416 0.0048377093 -23.02827 0 6600 -23.02827 -23.02827 -2.2671698e-06 -2.4746077e-05 -1.9702291e-05 3.7646858e-05 -23.02827 0 6679 -23.02827 -23.02827 3.8012787e-06 1.3638314e-05 -2.0902269e-06 -1.4425077e-07 -23.02827 0 Loop time of 0.244688 on 1 procs for 147 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 = -23.0282695243 -23.0282695243 -23.0282695243 Force two-norm initial, final = 5.83854e-06 1.43165e-08 Force max component initial, final = 5.00595e-06 1.41126e-08 Final line search alpha, max atom move = 1 1.41126e-08 Iterations, force evaluations = 147 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2095 | 0.2095 | 0.2095 | 0.0 | 85.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084701 | 0.0084701 | 0.0084701 | 0.0 | 3.46 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.08 Other | | 0.0265 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6679 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6679 -23.02827 -23.02827 -0.0024744958 0.0016382353 -0.0025230822 -0.0065386404 -23.02827 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6679 -23.02827 -23.02827 -0.0024744958 0.0016382353 -0.0025230822 -0.0065386404 -23.02827 0 6700 -23.02827 -23.02827 0.0008358603 0.00078289484 0.0011937537 0.00053093232 -23.02827 0 6744 -23.02827 -23.02827 -2.20113e-08 -3.2753706e-08 1.9410964e-08 -5.269116e-08 -23.02827 0 Loop time of 0.098429 on 1 procs for 65 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0282701212 -23.0282701212 -23.0282701212 Force two-norm initial, final = 7.68672e-06 2.80141e-09 Force max component initial, final = 6.76604e-06 9.77633e-10 Final line search alpha, max atom move = 0.5 4.88817e-10 Iterations, force evaluations = 65 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085063 | 0.085063 | 0.085063 | 0.0 | 86.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033882 | 0.0033882 | 0.0033882 | 0.0 | 3.44 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.08 Other | | 0.009877 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6744 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6744 -23.02827 -23.02827 0.0017755526 -0.0011774803 0.001812902 0.0046912361 -23.02827 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6744 -23.02827 -23.02827 0.0017755526 -0.0011774803 0.001812902 0.0046912361 -23.02827 0 6800 -23.02827 -23.02827 -2.0790831e-05 -2.0839449e-05 -1.9023045e-05 -2.2509999e-05 -23.02827 0 6896 -23.02827 -23.02827 -2.4768333e-06 2.735174e-06 9.8047191e-07 -1.1146146e-05 -23.02827 0 Loop time of 0.238837 on 1 procs for 152 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 = -23.0282697156 -23.0282697156 -23.0282697156 Force two-norm initial, final = 5.52336e-06 1.25208e-08 Force max component initial, final = 4.85439e-06 1.15338e-08 Final line search alpha, max atom move = 1 1.15338e-08 Iterations, force evaluations = 152 303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2051 | 0.2051 | 0.2051 | 0.0 | 85.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083306 | 0.0083306 | 0.0083306 | 0.0 | 3.49 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.07 Other | | 0.02522 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6896 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6896 -23.02827 -23.02827 0.00070025499 -0.00044442185 0.00070910057 0.0018360862 -23.02827 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6896 -23.02827 -23.02827 0.00070025499 -0.00044442185 0.00070910057 0.0018360862 -23.02827 0 6900 -23.02827 -23.02827 -2.1085265e-06 -3.6107053e-06 1.035748e-06 -3.7506223e-06 -23.02827 0 6921 -23.02827 -23.02827 -3.401076e-07 -5.8343546e-07 -1.0188645e-06 5.8197717e-07 -23.02827 0 Loop time of 0.036973 on 1 procs for 25 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0282695243 -23.0282695243 -23.0282695243 Force two-norm initial, final = 2.1535e-06 3.14782e-08 Force max component initial, final = 1.89994e-06 1.03006e-08 Final line search alpha, max atom move = 0.5 5.15028e-09 Iterations, force evaluations = 25 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032144 | 0.032144 | 0.032144 | 0.0 | 86.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012772 | 0.0012772 | 0.0012772 | 0.0 | 3.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.08 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.07 Other | | 0.003496 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6921 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6921 -23.02827 -23.02827 -0.00037045054 0.00028254685 -0.00039765745 -0.00099624102 -23.02827 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6921 -23.02827 -23.02827 -0.00037045054 0.00028254685 -0.00039765745 -0.00099624102 -23.02827 0 7000 -23.02827 -23.02827 4.0597865e-07 -3.637699e-08 1.2850124e-06 -3.0699481e-08 -23.02827 0 7100 -23.02827 -23.02827 2.6122004e-06 3.8361487e-06 1.1941631e-06 2.8062892e-06 -23.02827 0 7200 -23.02827 -23.02827 1.6846125e-08 1.2278514e-08 6.0790172e-09 3.2180844e-08 -23.02827 0 7281 -23.02827 -23.02827 -4.4219063e-10 5.6627948e-09 -4.9279297e-09 -2.061437e-09 -23.02827 0 Loop time of 0.584283 on 1 procs for 360 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0282695474 -23.0282695474 -23.0282695474 Force two-norm initial, final = 1.25128e-06 5.00982e-11 Force max component initial, final = 1.03089e-06 9.92883e-12 Final line search alpha, max atom move = 0.5 4.96441e-12 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50476 | 0.50476 | 0.50476 | 0.0 | 86.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019559 | 0.019559 | 0.019559 | 0.0 | 3.35 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.08 Other | | 0.05946 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7281 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7281 -23.02827 -23.02827 0.00031916031 -0.00023284569 0.0003364095 0.00085391711 -23.02827 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7281 -23.02827 -23.02827 0.00031916031 -0.00023284569 0.0003364095 0.00085391711 -23.02827 0 7298 -23.02827 -23.02827 -1.0222775e-06 -1.9832443e-07 -2.0409271e-06 -8.2758105e-07 -23.02827 0 Loop time of 0.0276241 on 1 procs for 17 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0282695091 -23.0282695091 -23.0282695091 Force two-norm initial, final = 1.04093e-06 2.35608e-08 Force max component initial, final = 8.83614e-07 8.04038e-09 Final line search alpha, max atom move = 0.5 4.02019e-09 Iterations, force evaluations = 17 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02386 | 0.02386 | 0.02386 | 0.0 | 86.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.08 Other | | 0.002801 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7298 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7298 -23.02827 -23.02827 4.9927894e-05 -5.0477737e-05 5.818372e-05 0.0001420777 -23.02827 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7298 -23.02827 -23.02827 4.9927894e-05 -5.0477737e-05 5.818372e-05 0.0001420777 -23.02827 0 7300 -23.02827 -23.02827 0.00015611225 0.00040834849 0.0001273682 -6.7379939e-05 -23.02827 0 7309 -23.02827 -23.02827 7.9001691e-08 2.3323115e-06 1.4244567e-06 -3.5197632e-06 -23.02827 0 Loop time of 0.0151341 on 1 procs for 11 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0282695243 -23.0282695243 -23.0282695243 Force two-norm initial, final = 2.32477e-07 2.27886e-08 Force max component initial, final = 1.47019e-07 5.87613e-09 Final line search alpha, max atom move = 0.5 2.93806e-09 Iterations, force evaluations = 11 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013263 | 0.013263 | 0.013263 | 0.0 | 87.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 3.40 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.11 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.12 Other | | 0.001324 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7309 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7309 -23.02827 -23.02827 8.1302547e-06 4.6505265e-06 5.835848e-06 1.390439e-05 -23.02827 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7309 -23.02827 -23.02827 8.1302547e-06 4.6505265e-06 5.835848e-06 1.390439e-05 -23.02827 0 7328 -23.02827 -23.02827 2.57044e-08 1.9107217e-07 -1.5884622e-07 4.4887247e-08 -23.02827 0 Loop time of 0.0255661 on 1 procs for 19 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.02826951 -23.02826951 -23.02826951 Force two-norm initial, final = 7.10036e-08 1.02115e-08 Force max component initial, final = 2.34643e-08 3.08126e-09 Final line search alpha, max atom move = 0.5 1.54063e-09 Iterations, force evaluations = 19 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02233 | 0.02233 | 0.02233 | 0.0 | 87.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.07 Other | | 0.002321 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7328 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7328 -23.02827 -23.02827 -5.8975678e-05 4.8152209e-05 -6.4794847e-05 -0.0001602844 -23.02827 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7328 -23.02827 -23.02827 -5.8975678e-05 4.8152209e-05 -6.4794847e-05 -0.0001602844 -23.02827 0 7339 -23.02827 -23.02827 -6.3748729e-08 -1.987687e-08 -1.2577607e-07 -4.5593246e-08 -23.02827 0 Loop time of 0.0152221 on 1 procs for 11 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23.0282695091 -23.0282695091 -23.0282695091 Force two-norm initial, final = 2.11498e-07 1.01061e-08 Force max component initial, final = 1.65859e-07 2.72347e-09 Final line search alpha, max atom move = 0.5 1.36173e-09 Iterations, force evaluations = 11 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013292 | 0.013292 | 0.013292 | 0.0 | 87.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.08 Other | | 0.001413 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:16 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 ***********************************************************